Publications Tim Clark CRIS

2024

• Calderon Reyes J., Ibrahim P., Gobbo D., Gervasio FL., Clark T.:
  Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor
  In: Journal of Chemical Information and Modeling 64 (2024), p. 2045-2057
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c01763
• Calderón JC., Plut E., Keller M., Cabrele C., Reiser O., Gervasio FL., Clark T.:
  Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
  In: Journal of Chemical Information and Modeling 64 (2024), p. 205-218
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c01574
• Greißel P., Schroeder ZW., Thiel D., Ferguson MJ., Clark T., Guldi DM., Tykwinski RR.:
  Controlling Interchromophore Coupling in Diamantane-Linked Pentacene Dimers To Create a “Binary” Pair
  In: Journal of the American Chemical Society (2024)
  ISSN: 0002-7863
  DOI: 10.1021/jacs.4c01507
• Greißel P., Thiel D., Gotfredsen H., Chen L., Krug M., Papadopoulos I., Miskolzie M., Torres T., Clark T., Brøndsted Nielsen M., Tykwinski RR., Guldi DM.:
  Intramolecular Triplet Diffusion Facilitates Triplet Dissociation in a Pentacene Hexamer
  In: Angewandte Chemie International Edition 63 (2024), Article No.: e202315064
  ISSN: 1433-7851
  DOI: 10.1002/anie.202315064
• Guntermann R., Frey L., Biewald A., Hartschuh A., Clark T., Bein T., Medina DD.:
  Regioisomerism in Thienothiophene-Based Covalent Organic Frameworks─A Tool for Band-Gap Engineering
  In: Journal of the American Chemical Society (2024)
  ISSN: 0002-7863
  DOI: 10.1021/jacs.4c02365
• Oleszak C., Schol P., Ritterhoff C., Krug M., Martin M., Bo Y., Meyer B., Clark T., Guldi DM., Jux N.:
  Fused Hexabenzocoronene-Porphyrin Conjugates with Tailorable Excited-State Lifetimes
  In: Angewandte Chemie International Edition 63 (2024), Article No.: e202409363
  ISSN: 1433-7851
  DOI: 10.1002/anie.202409363
• Politzer P., Gutiérrez-Oliva S., Clark T., Murray JS.:
  Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation
  In: Journal of Molecular Modeling 30 (2024), Article No.: 300
  ISSN: 1610-2940
  DOI: 10.1007/s00894-024-06101-0

2023

• Bo Y., Hou Y., Thiel D., Weiß R., Clark T., Ferguson MJ., Tykwinski RR., Guldi DM.:
  Tetracene Dimers: A Platform for Intramolecular Down- and Up-conversion
  In: Journal of the American Chemical Society 145 (2023), p. 18260-18275
  ISSN: 1520-5126
  DOI: 10.1021/jacs.3c02417
• Calderon Reyes J., Ibrahim P., Gobbo D., Gervasio FL., Clark T.:
  Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action
  In: Journal of Chemical Information and Modeling 63 (2023), p. 6332-6343
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c00805
• Calderon Reyes J., Ibrahim P., Gobbo D., Gervasio FL., Clark T.:
  General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
  In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c00208
• Clark T.:
  How deeply should we analyze non-covalent interactions?
  In: Journal of Molecular Modeling 29 (2023), Article No.: 66
  ISSN: 1610-2940
  DOI: 10.1007/s00894-023-05460-4
• Gotfredsen H., Thiel D., Greißel P., Chen L., Krug M., Papadopoulos I., Ferguson MJ., Nielsen MB., Torres T., Clark T., Guldi DM., Tykwinski RR.:
  Sensitized Singlet Fission in Rigidly Linked Axial and Peripheral Pentacene-Subphthalocyanine Conjugates
  In: Journal of the American Chemical Society 145 (2023), p. 9548-9563
  ISSN: 0002-7863
  DOI: 10.1021/jacs.2c13353
• Hennemann M., Clark T.:
  A specific MNDO parameterization for water
  In: Journal of Chemical Physics 158 (2023)
  ISSN: 0021-9606
  DOI: 10.1063/5.0132863
• Reva Y., Jana B., Langford D., Kinzelmann M., Bo Y., Schol P., Scharl T., Zhao X., Crisp R., Drewello T., Clark T., Cadranel A., Guldi DM.:
  Understanding the Visible Absorption of Electron Accepting and Donating CNDs
  In: Small (2023)
  ISSN: 1613-6829
  DOI: 10.1002/smll.202207238
• Saller J., List C., Hübner H., Gmeiner P., Clark T., Pischetsrieder M.:
  Identification and quantification of kukoamine A and kukoamine B as novel μ-opioid receptor agonists in potato and other solanaceous plants
  In: Food Chemistry 427 (2023), Article No.: 136637
  ISSN: 0308-8146
  DOI: 10.1016/j.foodchem.2023.136637
• Zika W., Leng A., Weiß R., Pinter S., Schüßlbauer C., Clark T., Hirsch A., Guldi DM.:
  Driving the quadricyclane-to-norbornadiene isomerization by charge separation with perylenediimide as electron acceptor
  In: Chemical Science (2023)
  ISSN: 2041-6520
  DOI: 10.1039/d3sc03679k

2022

• Alex W., Lorenz P., Henkel C., Clark T., Hirsch A., Guldi DM.:
  Solar Energy Storage: Competition between Delocalized Charge Transfer and Localized Excited States in the Norbornadiene to Quadricyclane Photoisomerization
  In: Journal of the American Chemical Society 199 (2022), p. 153-162
  ISSN: 1520-5126
  DOI: 10.1021/jacs.1c04322
• Clark T.:
  Journal of molecular modeling conversations
  In: Journal of Molecular Modeling 28 (2022), Article No.: 271
  ISSN: 0948-5023
  DOI: 10.1007/s00894-022-05191-y
• Clark T., Brinck T.:
  The Conversation on Non-Covalent Interactions: an introduction
  In: Journal of Molecular Modeling 28 (2022), Article No.: 272
  ISSN: 0948-5023
  DOI: 10.1007/s00894-022-05192-x
• Clark T., Politzer P., Murray JS.:
  Interpreting the variations in the kinetic and potential energies in the formation of a covalent bond
  In: Physical Chemistry Chemical Physics (2022)
  ISSN: 1463-9076
  DOI: 10.1039/d2cp01529c
• Freiberger M., Minameyer M., Solymosi I., Frühwald S., Krug M., Xu Y., Hirsch A., Clark T., Guldi DM., von Delius M., Amsharov K., Görling A., Perez-Ojeda Rodriguez ME., Drewello T.:
  Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
  In: Chemistry - A European Journal 29 (2022), Article No.: e202203734
  ISSN: 0947-6539
  DOI: 10.1002/chem.202203734
• Frey L., Poehls JF., Hennemann M., Maehringer A., Reuter S., Clark T., Weitz RT., Medina DD.:
  Oriented Thiophene-Extended Benzotrithiophene Covalent Organic Framework Thin Films: Directional Electrical Conductivity
  In: Advanced Functional Materials (2022)
  ISSN: 1616-301X
  DOI: 10.1002/adfm.202205949
• Papadopoulos I., Gutierrez-Moreno D., Bo Y., Casillas R., Greißel P., Clark T., Fernandez-Lazaro F., Guldi DM.:
  Altering singlet fission pathways in perylene-dimers; perylene-diimide versus perylene-monoimide
  In: Nanoscale 14 (2022), p. 5194-5203
  ISSN: 2040-3364
  DOI: 10.1039/d1nr08523a
• Schüßlbauer C., Krug M., Ullrich T., Franklin HM., Stevenson S., Clark T., Guldi DM.:
  Exploring the Threshold between Fullerenes and Nanotubes: Characterizing Isomerically Pure, Empty-Caged, and Tubular Fullerenes D5h-C90 and D5d-C100
  In: Journal of the American Chemical Society 144 (2022), p. 10825-10829
  ISSN: 1520-5126
  DOI: 10.1021/jacs.2c02442

2021

• Alex W., Lorenz P., Henkel C., Clark T., Hirsch A., Guldi DM.:
  Solar Energy Storage: Competition between Delocalized Charge Transfer and Localized Excited States in the Norbornadiene to Quadricyclane Photoisomerization
  In: Journal of the American Chemical Society (2021)
  ISSN: 0002-7863
  DOI: 10.1021/jacs.1c04322
• Burns JM., Clark T., Williams CM.:
  Comprehensive Computational Investigation of the Barton-Kellogg Reaction for Both Alkyl and Aryl Systems
  In: Journal of Organic Chemistry 86 (2021), p. 7515-7528
  ISSN: 0022-3263
  DOI: 10.1021/acs.joc.1c00506
• Gaston JJ., Tague AJ., Smyth JE., Butler NM., Willis AC., van Eikema Hommes N., Yu H., Clark T., Keller PA.:
  The Detosylation of Chiral 1,2-Bis(tosylamides)
  In: Journal of Organic Chemistry 86 (2021), p. 9163-9180
  ISSN: 0022-3263
  DOI: 10.1021/acs.joc.1c00359
• Konieczny A., Conrad M., Ertl FJ., Gleixner J., Gattor AO., Grätz L., Schmidt MF., Neu E., Horn A., Wifling D., Gmeiner P., Clark T., Sticht H., Keller M.:
  N-Terminus to Arginine Side-Chain Cyclization of Linear Peptidic Neuropeptide y Y4Receptor Ligands Results in Picomolar Binding Constants
  In: Journal of Medicinal Chemistry 64 (2021), p. 16746-16769
  ISSN: 0022-2623
  DOI: 10.1021/acs.jmedchem.1c01574
• Krug M., Fröhlich N., Fehn D., Vogel A., Rominger F., Meyer K., Clark T., Kivala M., Guldi DM.:
  Pre-Planarized Triphenylamine-Based Linear Mixed-Valence Charge-Transfer Systems
  In: Angewandte Chemie International Edition (2021)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202014567
• Maehringer A., Hennemann M., Clark T., Bein T., Medina DD.:
  Energy Efficient Ultrahigh Flux Separation of Oily Pollutants from Water with Superhydrophilic Nanoscale Metal-Organic Framework Architectures
  In: Angewandte Chemie International Edition (2021)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202012428
• Mahringer A., Doeblinger M., Hennemann M., Gruber C., Fehn D., Scheurle PI., Hosseini P., Santourian I., Schirmacher A., Rotter JM., Wittstock G., Meyer K., Clark T., Bein T., Medina DD.:
  An Electrically Conducting Three-Dimensional Iron-Catecholate Porous Framework
  In: Angewandte Chemie International Edition (2021)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202102670
• Mccosker PM., Butler NM., Shakoori A., Volland M., Perry MJ., Mullen JW., Willis AC., Clark T., Bremner JB., Guldi DM., Keller PA.:
  The Cascade Reactions of Indigo with Propargyl Substrates for Heterocyclic and Photophysical Diversity
  In: Chemistry - A European Journal (2021)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202003662
• Politzer P., Murray JS., Clark T.:
  The pi-hole revisited
  In: Physical Chemistry Chemical Physics (2021)
  ISSN: 1463-9076
  DOI: 10.1039/d1cp02602j
• Weinhart CG., Wifling D., Schmidt M., Neu E., Höring C., Clark T., Gmeiner P., Keller M.:
  Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M2R selectivity
  In: European Journal of Medicinal Chemistry 213 (2021), Article No.: 113159
  ISSN: 0223-5234
  DOI: 10.1016/j.ejmech.2021.113159

2020

• Anaya-Plaza E., Joseph J., Bauroth S., Wagner M., Dolle C., Sekita M., Gröhn F., Spiecker E., Clark T., de la Escosura A., Guldi DM., Torres T.:
  Synergie von elektrostatischen und π-π-Wechselwirkungen für die Verwirklichung von künstlichen photosynthetischen Modellsystemen auf Nano-Ebene
  In: Angewandte Chemie (2020)
  ISSN: 0044-8249
  DOI: 10.1002/ange.202006014
• Anaya-Plaza E., Joseph J., Bauroth S., Wagner M., Dolle C., Sekita M., Gröhn F., Spiecker E., Clark T., de la Escosura A., Guldi DM., Torres T.:
  Synergy of Electrostatic and π–π Interactions in the Realization of Nanoscale Artificial Photosynthetic Model Systems
  In: Angewandte Chemie International Edition (2020)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202006014
• Clark T., Hicks MG.:
  Models of necessity
  In: Beilstein Journal of Organic Chemistry 16 (2020), p. 1649-1661
  ISSN: 1860-5397
  DOI: 10.3762/bjoc.16.137
• Eberlein L., Beierlein F., van Eikema Hommes N., Radadiya A., Heil J., Benner SA., Clark T., Kast SM., Richards NG.:
  Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet
  In: Journal of Chemical Theory and Computation 16 (2020), p. 2766-2777
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.9b01079
• Fares M., McCosker PM., Alsherbiny MA., Willis AC., Clark T., Neyts J., Jochmans D., Keller PA.:
  Regioselective convergent synthesis of 2-arylidene thiazolo[3,2-: A] pyrimidines as potential anti-chikungunya agents
  In: RSC Advances 10 (2020), p. 5191-5195
  ISSN: 2046-2069
  DOI: 10.1039/d0ra00257g
• Kaur R., Possanza F., Limosani F., Bauroth S., Zanoni R., Clark T., Arrigoni G., Tagliatesta P., Guldi DM.:
  Understanding and Controlling Short- A nd Long-Range Electron/Charge-Transfer Processes in Electron Donor-Acceptor Conjugates
  In: Journal of the American Chemical Society (2020)
  ISSN: 0002-7863
  DOI: 10.1021/jacs.0c01452
• Margraf JT., Hennemann M., Clark T.:
  EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics
  In: Journal of Molecular Modeling 26 (2020), p. 43-
  ISSN: 0948-5023
  DOI: 10.1007/s00894-020-4293-z
• Mattedi G., Acosta-Gutiérrez S., Clark T., Gervasio FL.:
  A combined activation mechanism for the glucagon receptor
  In: Proceedings of the National Academy of Sciences of the United States of America (2020)
  ISSN: 0027-8424
  DOI: 10.1073/pnas.1921851117
• Papadopoulos I., Gutiérrez-Moreno D., McCosker PM., Casillas R., Keller PA., Sastre-Santos Á., Clark T., Fernández-Lázaro F., Guldi DM.:
  Perylene-Monoimides: Singlet Fission Down-Conversion Competes with Up-Conversion by Geminate Triplet-Triplet Recombination
  In: Journal of Physical Chemistry A 124 (2020), p. 5727-5736
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.0c04091
• Papadopoulos I., Álvaro-Martins MJ., Molina D., McCosker PM., Keller PA., Clark T., Sastre-Santos Á., Guldi DM.:
  Solvent-Dependent Singlet Fission in Diketopyrrolopyrrole Dimers: A Mediating Charge Transfer versus a Trapping Symmetry-Breaking Charge Separation
  In: Advanced Energy Materials (2020)
  ISSN: 1614-6832
  DOI: 10.1002/aenm.202001496
• Skonieczny K., Papadopoulos I., Thiel D., Gutkowski K., Haines P., McCosker PM., Laurent AD., Keller PA., Clark T., Jacquemin D., Guldi DM., Gryko DT.:
  How To Make Nitroaromatic Compounds Glow: Next-Generation Large X-Shaped, Centrosymmetric Diketopyrrolopyrroles
  In: Angewandte Chemie International Edition (2020)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202005244
• Wolf M., Lungerich D., Bauroth S., Popp M., Platzer B., Clark T., Anderson HL., Jux N., Guldi DM.:
  Panchromatic light funneling through the synergy in hexabenzocoronene-(metallo)porphyrin-fullerene assemblies to realize the separation of charges
  In: Chemical Science 11 (2020), p. 7123-7132
  ISSN: 2041-6520
  DOI: 10.1039/d0sc02028a
• Zango G., Krug M., Krishna S., Mariñas V., Clark T., Martinez-Diaz MV., Guldi DM., Torres T.:
  Photoactive preorganized subphthalocyanine-based molecular tweezers for selective complexation of fullerenes
  In: Chemical Science 11 (2020), p. 3448-3459
  ISSN: 2041-6520
  DOI: 10.1039/d0sc00059k
• Zieleniewska A., Zhao X., Bauroth S., Wang C., Batsanov AS., Krick Calderon C., Kahnt A., Clark T., Bryce MR., Guldi DM.:
  Resonance-Enhanced Charge Delocalization in Carbazole-Oligoyne-Oxadiazole Conjugates
  In: Journal of the American Chemical Society 142 (2020), p. 18769-18781
  ISSN: 1520-5126
  DOI: 10.1021/jacs.0c04003
• Zirzlmeier J., Lavarda G., Gotfredsen H., Papadopoulos I., Chen L., Clark T., Tykwinski RR., Torres T., Guldi DM.:
  Modulating the dynamics of Forster resonance energy transfer and singlet fission by variable molecular spacers
  In: Nanoscale 12 (2020), p. 23061-23068
  ISSN: 2040-3364
  DOI: 10.1039/d0nr06285e

2019

• Basel B., Hetzer C., Zirzlmeier J., Thiel D., Guldi R., Hampel F., Kahnt A., Clark T., Guldi DM., Tykwinski RR.:
  Davydov splitting and singlet fission in excitonically coupled pentacene dimers
  In: Chemical Science 10 (2019), p. 3854-3863
  ISSN: 2041-6520
  DOI: 10.1039/c9sc00384c
• Basel B., Papadopoulos I., Thiel D., Casillas R., Zirzlmeier J., Clark T., Guldi DM., Tykwinski RR.:
  Pentacenes: A Molecular Ruler for Singlet Fission
  In: Trends in Chemistry 1 (2019), p. 11-21
  ISSN: 2589-5974
  DOI: 10.1016/j.trechm.2019.02.002
• Basel B., Young RM., Krzyaniak MD., Papadopoulos I., Hetzer C., Gao Y., La Porte NT., Phelan BT., Clark T., Tykwinski RR., Wasielewski MR., Guldi DM.:
  Influence of the heavy-atom effect on singlet fission: A study of platinum-bridged pentacene dimers
  In: Chemical Science 10 (2019), p. 11130-11140
  ISSN: 2041-6520
  DOI: 10.1039/c9sc04410h
• Clark T.:
  Interaction of Radicals with σ-Holes
  In: Journal of Physical Chemistry A 123 (2019), p. 3326-3333
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b01133
• Clark T., Heske J., Kühne TD.:
  Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O
  In: ChemPhysChem (2019)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201900839
• Clark T., Ibrahim P.:
  What molecular dynamics simulations tell us about GPCRs
  ACS Fall National Meeting and Exposition (San Diego, CA)
  In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, WASHINGTON: 2019
• Hetzer C., Basel B., Kopp SM., Hampel F., White FJ., Clark T., Guldi DM., Tykwinski RR.:
  Chromophore Multiplication To Enable Exciton Delocalization and Triplet Diffusion Following Singlet Fission in Tetrameric Pentacene
  In: Angewandte Chemie International Edition (2019)
  ISSN: 1433-7851
  DOI: 10.1002/anie.201907221
• Ibrahim P., Clark T.:
  Metadynamics simulations of ligand binding to GPCRs
  In: Current Opinion in Structural Biology 55 (2019), p. 129-137
  ISSN: 0959-440X
  DOI: 10.1016/j.sbi.2019.04.002
• Ibrahim P., Wifling D., Clark T.:
  Universal Activation Index for Class A GPCRs
  In: Journal of Chemical Information and Modeling 59 (2019), p. 3938-3945
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.9b00604
• Khalili G., McCosker PM., Clark T., Keller PA.:
  Synthesis and density functional theory studies of azirinyl and oxiranyl functionalized isoindigo and (3Z,3′Z)-3,3′-(ethane-1,2-diylidene)bis(indolin-2-one) derivatives
  In: Molecules 24 (2019), Article No.: 3649
  ISSN: 1420-3049
  DOI: 10.3390/molecules24203649
• Kriebel M., Hennemann M., Beierlein F., Medina DD., Bein T., Clark T.:
  Propagation of Holes and Electrons in Metal-Organic Frameworks
  In: Journal of Chemical Information and Modeling (2019)
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.9b00461
• Kriebel M., Heßelmann A., Hennemann M., Clark T.:
  Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I (Journal of Molecular Modeling, (2019), 25, 6, (156), 10.1007/s00894-019-4038-z)
  In: Journal of Molecular Modeling 25 (2019), Article No.: 257
  ISSN: 0948-5023
  DOI: 10.1007/s00894-019-4142-0
• Kriebel M., Heßelmann A., Hennemann M., Clark T.:
  The Feynman dispersion correction for MNDO extended to F, Cl, Br and I
  In: Journal of Molecular Modeling 25 (2019), Article No.: 156
  ISSN: 1610-2940
  DOI: 10.1007/s00894-019-4038-z
• Krug M., Stangel C., Zieleniewska A., Clark T., Torres T., Coutsolelos AG., Guldi DM.:
  Combining Zinc Phthalocyanines, Oligo(p-Phenylenevinylenes), and Fullerenes to Impact Reorganization Energies and Attenuation Factors
  In: ChemPhysChem (2019)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201900780
• Margraf JT., Strauss V., Clark T., Guldi DM., Cadranel A.:
  Carbon Nanodots for Charge-Transfer Processes
  In: Accounts of Chemical Research 52 (2019), p. 955-963
  ISSN: 0001-4842
  DOI: 10.1021/acs.accounts.8b00673
• Mora-Fuentes JP., Papadopoulos I., Thiel D., Alvarez-Boto R., Cortizo-Lacalle D., Clark T., Melle-Franco M., Guldi DM., Mateo-Alonso A.:
  Singlet Fission in Pyrene-Fused Azaacene Dimers
  In: Angewandte Chemie International Edition (2019)
  ISSN: 1433-7851
  DOI: 10.1002/anie.201911529
• Papadopoulos I., Zirzlmeier J., Hetzer C., Bae YJ., Krzyaniak MD., Wasielewski MR., Clark T., Tykwinski R., Guldi DM.:
  Varying the Interpentacene Electronic Coupling to Tune Singlet Fission
  In: Journal of the American Chemical Society 141 (2019), p. 6191-6203
  ISSN: 1520-5126
  DOI: 10.1021/jacs.8b09510
• Politzer P., Murray JS., Clark T.:
  Explicit inclusion of polarizing electric fields in σ- A nd Ï-hole interactions
  In: Journal of Physical Chemistry A (2019)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b08750
• Schreck MH., Röhr MI., Clark T., Stepanenko V., Würthner F., Lambert C.:
  A Self-Assembled Unit Comprising 12 Squaraine Dyes Built Up from Two Star-Shaped Hexasquarainyl-Benzene Molecules
  In: Chemistry - A European Journal (2019)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201805685
• Sick T., Rotter JM., Reuter S., Kandambeth S., Bach NN., Döblinger M., Merz J., Clark T., Marder TB., Bein T., Medina DD.:
  Switching on and off Interlayer Correlations and Porosity in 2D Covalent Organic Frameworks
  In: Journal of the American Chemical Society (2019)
  ISSN: 1520-5126
  DOI: 10.1021/jacs.9b02800
• Träg J., Duchstein P., Hennemann M., Clark T., Guldi DM., Zahn D.:
  Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties
  In: Journal of Physical Chemistry A (2019)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b08722
• Wang B., Bauroth S., Saha A., Chen M., Clark T., Lu X., Guldi DM.:
  Tuning electron transfer in supramolecular nano-architectures made of fullerenes and porphyrins
  In: Nanoscale 11 (2019), p. 10782-10790
  ISSN: 2040-3364
  DOI: 10.1039/c9nr02824b
• Wifling D., Pfleger C., Kaindl J., Ibrahim P., Kling R., Buschauert A., Gohlke H., Clark T.:
  Basal Histamine H-4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif
  In: Chemistry - A European Journal (2019)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201902801

2018

• Basel B., Zirzlmeier J., Hetzer C., Seelam RR., Phelan BT., Krzyaniak MD., Volland M., Brana Coto P., Young RM., Clark T., Thoss M., Tykwinski R., Wasielewski MR., Guldi DM.:
  Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer
  In: Chem 4 (2018), p. 1092-1111
  ISSN: 2451-9308
  DOI: 10.1016/j.chempr.2018.04.006
• Brox R., Milanos L., Saleh N., Baumeister P., Buschauer A., Hofmann D., Heinrich M., Clark T., Tschammer N.:
  Molecular mechanisms of biased and probe-dependent signaling at CXC-motif chemokine receptor CXCR3 induced by negative allosteric modulators
  In: Molecular Pharmacology 93 (2018), p. 309-322
  ISSN: 0026-895X
  DOI: 10.1124/mol.117.110296
• Clark T., Heßelmann A.:
  The coulombic sigma-hole model describes bonding in CX3I center dot center dot center dot Y- complexes completely
  In: Physical Chemistry Chemical Physics 20 (2018), p. 22849-22855
  ISSN: 1463-9076
  DOI: 10.1039/c8cp03079k
• Clark T., Murray JS., Politzer P.:
  A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions.
  In: Physical Chemistry Chemical Physics (2018)
  ISSN: 1463-9076
  DOI: 10.1039/c8cp06786d
• Clark T., Murray JS., Politzer P.:
  The sigma-Hole Coulombic Interpretation of Trihalide Anion Formation
  In: ChemPhysChem 19 (2018), p. 3044-3049
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201800750
• Dirian K., Bauroth S., Roth AM., Syrgiannis Z., Rigodanza F., Burian M., Amenitsch H., Sharapa D., Prato M., Clark T., Guldi DM.:
  A water-soluble, bay-functionalized perylenediimide derivative - correlating aggregation and excited state dynamics
  In: Nanoscale 10 (2018), p. 2317-2326
  ISSN: 2040-3364
  DOI: 10.1039/c7nr07870f
• Fritsch N., Wick C., Waidmann T., Pflock S., Dral P., Tucher J., Steiner C., Shubina T., Maier S., Clark T., Burzlaff N.:
  1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes
  In: European Journal of Inorganic Chemistry (2018), p. 54-61
  ISSN: 1434-1948
  DOI: 10.1002/ejic.201701246
• Keller N., Calik M., Sharapa D., Soni H., Zehetmaier PM., Rager S., Auras F., Jakowetz AC., Görling A., Clark T., Bein T.:
  Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks.
  In: Journal of the American Chemical Society 140 (2018), p. 16544
  ISSN: 0002-7863
  DOI: 10.1021/jacs.8b08088
• Kriebel M., Weber K., Clark T.:
  A Feynman dispersion correction: a proof of principle for MNDO
  In: Journal of Molecular Modeling 24 (2018)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3874-6
• Legon AC., Sharapa D., Clark T.:
  Dispersion and polar flattening: noble gas-halogen complexes
  In: Journal of Molecular Modeling 24 (2018)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3711-y
• Mayer M., Fey K., Heinze E., Wick C., Abboud MI., Yeh TL., Tumber A., Orth N., Schley G., Buchholz B., Clark T., Schofield CJ., Willam C., Burzlaff N.:
  A Fluorescent Benzo[g]isoquinoline-based HIF Prolyl Hydroxylase Inhibitor for Cellular Imaging.
  In: ChemMedChem 14 (2018), p. 94-99
  ISSN: 1860-7179
  DOI: 10.1002/cmdc.201800483
• Münich PW., Schierl C., Dirian K., Volland M., Bauroth S., Wibmer L., Syrgiannis Z., Clark T., Prato M., Guldi DM.:
  Tuning the Carbon Nanotube Selectivity: Optimizing Reduction Potentials and Distortion Angles in Perylenediimides
  In: Journal of the American Chemical Society 140 (2018), p. 5427-5433
  ISSN: 0002-7863
  DOI: 10.1021/jacs.8b00452
• Saleh N., Hucke O., Kramer G., Schmidt E., Montel F., Lipinski R., Ferger B., Clark T., Hildebrand PW., Tautermann CS.:
  Multiple Binding Sites Contribute to the Mechanism of Mixed Agonistic and Positive Allosteric Modulators of the Cannabinoid CB1 Receptor
  In: Angewandte Chemie International Edition 57 (2018), p. 2580-2585
  ISSN: 1433-7851
  DOI: 10.1002/anie.201708764
• Saleh N., Kleinau G., Heyder N., Clark T., Hildebrand PW., Scheerer P.:
  Binding, Thermodynamics, and Selectivity of a Non-peptide Antagonist to the Melanocortin-4 Receptor
  In: Frontiers in Pharmacology 9 (2018)
  ISSN: 1663-9812
  DOI: 10.3389/fphar.2018.00560
• Wick C., Clark T.:
  On bond-critical points in QTAIM and weak interactions
  In: Journal of Molecular Modeling 24 (2018)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3684-x

2017

• Basel B., Zirzlmeier J., Hetzer C., Phelan BT., Krzyaniak MD., Seelam RR., Brana Coto P., Horwitz NE., Young RM., White FJ., Hampel F., Clark T., Thoss M., Tykwinski R., Wasielewski MR., Guldi DM.:
  Unified model for singlet fission within a non-conjugated covalent pentacene dimer
  In: Nature Communications 8 (2017)
  ISSN: 2041-1723
  DOI: 10.1038/ncomms15171
• Clark T.:
  G-Protein coupled receptors: answers from simulations
  In: Beilstein Journal of Organic Chemistry 13 (2017), p. 1071-1078
  ISSN: 1860-5397
  DOI: 10.3762/bjoc.13.106
• Clark T.:
  Halogen bonds and sigma-holes
  In: Faraday Discussions 203 (2017), p. 9-27
  ISSN: 1359-6640
  DOI: 10.1039/c7fd00058h
• Clark T.:
  Odd-Electron Bonds
  In: ChemPhysChem 18 (2017), p. 2766-2771
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201700417
• Clark T.:
  Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification
  In: Journal of Molecular Modeling 23 (2017)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-017-3473-y
• Dral P., Clark T.:
  On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60
  In: Physical Chemistry Chemical Physics 19 (2017), p. 17199-17209
  ISSN: 1463-9076
  DOI: 10.1039/c7cp02865b
• Esterhuysen C., Heßelmann A., Clark T.:
  Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner
  In: ChemPhysChem 18 (2017), p. 772-784
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201700027
• Haensele E., Mele N., Miljak M., Read CM., Whitley DC., Banting L., Delepee C., Santos JSO., Lepailleur A., Bureau R., Essex JW., Clark T.:
  Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution
  In: Journal of Chemical Information and Modeling 57 (2017), p. 298-310
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.6b00706
• Hitzenberger J., Dral PO., Meinhardt U., Clark T., Thiel W., Kivala M., Drewello T.:
  Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes
  In: ChemPlusChem 82 (2017), p. 204-211
  ISSN: 2192-6506
  DOI: 10.1002/cplu.201600416
• Hofmann J., Gans E., Clark T., Heinrich M.:
  Radical Arylation of Anilines and Pyrroles via Aryldiazotates
  In: Chemistry - A European Journal 23 (2017), p. 9647-9656
  ISSN: 0947-6539
  DOI: 10.1002/chem.201701429
• Holzwarth J., Amsharov K., Sharapa D., Reger D., Roshchyna K., Lungerich D., Jux N., Hauke F., Clark T., Hirsch A.:
  Highly Regioselective Alkylation of Hexabenzocoronenes: Fundamental Insights into the Covalent Chemistry of Graphene
  In: Angewandte Chemie International Edition 56 (2017), p. 12184-12190
  ISSN: 1433-7851
  DOI: 10.1002/anie.201706437
• Kriebel M., Sharapa D., Clark T.:
  Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential
  In: Journal of Chemical Theory and Computation 13 (2017), p. 6308-6316
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.7b00568
• Leitherer S., Jager CM., Krause A., Halik M., Clark T., Thoss M.:
  Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions
  In: Physical Review Materials 1 (2017)
  ISSN: 2475-9953
  DOI: 10.1103/PhysRevMaterials.1.064601
• Medina DD., Petrus ML., Jumabekov AN., Margraf J., Weinberger S., Rotter JM., Clark T., Bein T.:
  Directional Charge-Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films
  In: Acs Nano 11 (2017), p. 2706-2713
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.6b07692
• Pfau M., Kunzmann A., Segets D., Peukert W., Wallace GG., Officer DL., Clark T., Costa RD., Guldi DM.:
  Choosing the right nanoparticle size-designing novel ZnO electrode architectures for efficient dye-sensitized solar cells
  In: Journal of Materials Chemistry A 5 (2017), p. 7516-7522
  ISSN: 2050-7488
  DOI: 10.1039/c6ta11012f
• Politzer P., Murray JS., Clark T., Resnati G.:
  The sigma-hole revisited
  In: Physical Chemistry Chemical Physics 19 (2017), p. 32166-32178
  ISSN: 1463-9076
  DOI: 10.1039/c7cp06793c
• Reekie TA., Sekita M., Urner LM., Bauroth S., Ruhlmann L., Gisselbrecht JP., Boudon C., Trapp N., Clark T., Guldi DM., Diederich F.:
  Porphyrin Donor and Tunable Push-Pull Acceptor ConjugatesExperimental Investigation of Marcus Theory
  In: Chemistry - A European Journal 23 (2017), p. 6357-6369
  ISSN: 0947-6539
  DOI: 10.1002/chem.201700043
• Saleh N., Ibrahim P., Clark T.:
  Differences between G-Protein-Stabilized Agonist-GPCR Complexes and their Nanobody-Stabilized Equivalents
  In: Angewandte Chemie International Edition 56 (2017), p. 9008-9012
  ISSN: 1433-7851
  DOI: 10.1002/anie.201702468
• Saleh N., Ibrahim P., Saladino G., Gervasio FL., Clark T.:
  An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands
  In: Journal of Chemical Information and Modeling 57 (2017), p. 1210-1217
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.6b00772
• Saleh N., Saladino G., Gervasio FL., Clark T.:
  Investigating allosteric effects on the functional dynamics of beta 2-adrenergic ternary complexes with enhanced-sampling simulations
  In: Chemical Science 8 (2017), p. 4019-4026
  ISSN: 2041-6520
  DOI: 10.1039/c6sc04647a
• Schmaltz T., Gothe B., Krause A., Leitherer S., Steinrück HG., Thoss M., Clark T., Halik M.:
  Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors
  In: Acs Nano (2017)
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.7b02394
  URL: https://pubs.acs.org/doi/abs/10.1021/acsnano.7b02394
• Sharapa D., Margraf JT., Heßelmann A., Clark T.:
  Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory
  In: Journal of Chemical Theory and Computation 13 (2017), p. 274-285
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.6b00869
• Sommer T., Hübner H., El Kerdawy A., Gmeiner P., Pischetsrieder M., Clark T.:
  Identification of the Beer Component Hordenine as Food-Derived Dopamine D2 Receptor Agonist by Virtual Screening a 3D Compound Database.
  In: Scientific Reports 7 (2017), p. 44201
  ISSN: 2045-2322
  DOI: 10.1038/srep44201
  URL: http://rdcu.be/pX4k
• Thomas HB., Hennemann M., Kibies P., Hoffgaard F., Guessregen S., Hessler G., Kast SM., Clark T.:
  The hpCADD NDDO Hamiltonian: Parametrization
  In: Journal of Chemical Information and Modeling 57 (2017), p. 1907-1922
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.7b00080
• Wolf M., Villegas C., Trukhina O., Delgado JL., Torres T., Martin N., Clark T., Guldi DM.:
  Mediating Reductive Charge Shift Reactions in Electron Transport Chains
  In: Journal of the American Chemical Society 139 (2017), p. 17474-17483
  ISSN: 0002-7863
  DOI: 10.1021/jacs.7b08670
• Yzambart G., Zieleniewska A., Bauroth S., Clark T., Bryce MR., Guldi DM.:
  Charge-Gating Dibenzothiophene-S,S-dioxide Bridges in Electron Donor-Bridge-Acceptor Conjugates
  In: Journal of Physical Chemistry C 121 (2017), p. 13557-13569
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.7b03889

2016

• Ascherl L., Sick T., Margraf J., Lapidus SH., Calik M., Hettstedt C., Karaghiosoff K., Doeblinger M., Clark T., Chapman KW., Auras F., Bein T.:
  Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
  In: Nature Chemistry 8 (2016), p. 310-316
  ISSN: 1755-4330
  DOI: 10.1038/NCHEM.2444
• Auras F., Ascherl L., Haldmioun AH., Margraf J., Hanusch FC., Reuter S., Bessinger D., Doeblinger M., Hettstedt C., Karaghiosoff K., Herbert S., Knochel P., Clark T., Bein T.:
  Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks
  In: Journal of the American Chemical Society 138 (2016), p. 16703-16710
  ISSN: 0002-7863
  DOI: 10.1021/jacs.6b09787
• Beierlein F., Paradas Palomo M., Sharapa D., Zozulia O., Mokhir A., Clark T.:
  DNA-Dye-Conjugates: Conformations and Spectra of Fluorescence Probes
  In: Plos One 11 (2016), p. e0160229
  DOI: 10.1371/journal.pone.0160229
• Czerniecka A., Bielinska-Waz D., Waz P., Clark T.:
  20D-dynamic representation of protein sequences
  In: Genomics 107 (2016), p. 16-23
  ISSN: 0888-7543
  DOI: 10.1016/j.ygeno.2015.12.003
• Hofmann J., Clark T., Heinrich M.:
  Strongly Directing Substituents in the Radical Arylation of Substituted Benzenes
  In: Journal of Organic Chemistry 81 (2016), p. 9785-9791
  ISSN: 0022-3263
  DOI: 10.1021/acs.joc.6b01840
• Hänsele E., Saleh N., Read CM., Banting L., Whitley DC., Clark T.:
  Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin
  In: Journal of Chemical Information and Modeling 56 (2016), p. 1798-1807
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.6b00344
• Hübner H., Schellhorn T., Gienger M., Schaab C., Kaindl J., Leeb L., Clark T., Möller D., Gmeiner P.:
  Structure-guided development of heterodimer-selective GPCR ligands
  In: Nature Communications 7 (2016), p. 12298
  ISSN: 2041-1723
  DOI: 10.1038/ncomms12298
• Kling R., Clark T., Gmeiner P.:
  Comparative MD Simulations Indicate a Dual Role for Arg132(3.50) in Dopamine-Dependent D2R Activation
  In: PLoS ONE 11 (2016), Article No.: e0146612
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0146612
• Lohse MS., Rotter JM., Margraf J., Werner V., Becker M., Herbert S., Knochel P., Clark T., Bein T., Medina DD.:
  From benzodithiophene to diethoxy-benzodithiophene covalent organic frameworks-structural investigations
  In: Crystengcomm 18 (2016), p. 4295-4302
  ISSN: 1466-8033
  DOI: 10.1039/c6ce00193a
• Maia de Pádua R., Meitinger N., Hennemann M., Schebitz P., Waibel R., Löber S., Gmeiner P., Clark T., Kreis W.:
  Spontaneous butenolide ring formation of pregnane-21-O-malonyl hemiesters under mild reaction conditions is facilitated by the 14β-hydroxy group present in all natural cardenolides
  In: Tetrahedron 72 (2016), p. 4556-4563
  ISSN: 0040-4020
  DOI: 10.1016/j.tet.2016.06.024
• Margraf J., Lodermeyer F., Strauß V., Haines P., Walter J., Peukert W., Costa RD., Clark T., Guldi DM.:
  Using carbon nanodots as inexpensive and environmentally friendly sensitizers in mesoscopic solar cells
  In: Nanoscale Horizons 1 (2016), p. 220-226
  ISSN: 2055-6756
  DOI: 10.1039/c6nh00010j
• Milanos L., Saleh N., Kling R., Kaindl J., Tschammer N., Clark T.:
  Identification of Two Distinct Sites for Antagonist and Biased Agonist Binding to the Human Chemokine Receptor CXCR3
  In: Angewandte Chemie International Edition 55 (2016), p. 15277-15281
  ISSN: 1433-7851
  DOI: 10.1002/anie.201607831
• Saleh N., Saladino G., Gervasio FL., Haensele E., Banting L., Whitley DC., Santos JSO., Bureau R., Clark T.:
  A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors
  In: Angewandte Chemie International Edition 55 (2016), p. 8008-8012
  ISSN: 1433-7851
  DOI: 10.1002/anie.201602729

2015

• Bauer T., Jäger C., Jordan MJT., Clark T.:
  A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors
  In: Journal of Chemical Physics 143 (2015)
  ISSN: 0021-9606
  DOI: 10.1063/1.4927397
• Beierlein F., Clark T., Braunschweig B., Engelhardt K., Glas L., Peukert W.:
  Carboxylate Ion Pairing with Alkali-Metal Ions for β-Lactoglobulin and Its Role on Aggregation and Interfacial Adsorption
  In: Journal of Physical Chemistry B 119 (2015), p. 5505-5517
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.5b01944
• Clark T.:
  Simulating charge transport in flexible systems
  In: Perspectives in Science 6 (2015), p. 58-65
  ISSN: 2213-0209
  DOI: 10.1016/j.pisc.2015.06.003
• Clark T., Politzer P., Murray JS.:
  Correct electrostatic treatment of noncovalent interactions: the importance of polarization
  In: Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (2015), p. 169-177
  ISSN: 1759-0876
  DOI: 10.1002/wcms.1210
• Duchstein P., Clark T., Zahn D.:
  Atomistic modeling of a KRT35/KRT85 keratin dimer: folding in aqueous solution and unfolding under tensile load
  In: Physical Chemistry Chemical Physics 17 (2015), p. 21880-21884
  ISSN: 1463-9076
  DOI: 10.1039/c5cp02676h
• Herrmann S., Margraf J., Clark T., Streb C.:
  Thermochromic and solvatochromic properties of Lindqvist polyoxometalates
  In: Chemical Communications 51 (2015), p. 13702-13705
  ISSN: 1359-7345
  DOI: 10.1039/c5cc05730b
• Kirner S., Arteaga D., Henkel C., Margrat JT., Alegret N., Ohkubo K., Insuasty B., Ortiz A., Martin N., Echegoyen L., Fukuzumi S., Clark T., Guldi DM.:
  On-off switch of charge-separated states of pyridine-vinylene-linked porphyrin-C-60 conjugates detected by EPR
  In: Chemical Science 6 (2015), p. 5994-6007
  ISSN: 2041-6520
  DOI: 10.1039/c5sc02051d
• Lanig H., Reisen F., Whitley D., Schneider G., Banting L., Clark T.:
  In Silico Adoption of an Orphan Nuclear Receptor NR4A1
  In: PLoS ONE 10 (2015)
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0135246
• Margraf J., Hennemann M., Meyer B., Clark T.:
  EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions
  In: Journal of Molecular Modeling 21 (2015)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-015-2692-3
• Margraf J., Strauß V., Guldi DM., Clark T.:
  The Electronic Structure of Amorphous Carbon Nanodots
  In: Journal of Physical Chemistry B 119 (2015), p. 7258-7265
  ISSN: 1520-6106
  DOI: 10.1021/jp510620j
• Meichsner C., Clark T., Groeppel P., Winter B., Butz B., Spiecker E.:
  Protective Layer of Al2O3 Nanocomposites and Surface Composition after Electrical Stress
  In: IEEE Transactions on Dielectrics and Electrical Insulation 22 (2015), p. 2944-2950
  ISSN: 1070-9878
  DOI: 10.1109/TDEI.2015.004939
• Molt RW., Lecher AM., Clark T., Bartlett RJ., Richards NGJ.:
  Facile C-sp(2)-C-sp(2) Bond Cleavage in Oxalic Acid-Derived Radicals
  In: Journal of the American Chemical Society 137 (2015), p. 3248-3252
  ISSN: 0002-7863
  DOI: 10.1021/ja510666r
• Nokubi T., Kindt S., Clark T., Kamimura A., Heinrich M.:
  Synthesis of dibenzo[c,e][1,2]diazocines-a new group of eight-membered cyclic azo compounds
  In: Tetrahedron Letters 56 (2015), p. 316-320
  ISSN: 0040-4039
  DOI: 10.1016/j.tetlet.2014.11.064
• Politzer P., Murray JS., Clark T.:
  Mathematical modeling and physical reality in noncovalent interactions
  In: Journal of Molecular Modeling 21 (2015)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-015-2585-5
• Politzer P., Murray JS., Clark T.:
  sigma-Hole Bonding: A Physical Interpretation
  Springer Verlag Kg, 2015
  DOI: 10.1007/128_2014_568
• Rodler F., Schade B., Jaeger CM., Backes S., Hampel F., Boettcher C., Clark T., Hirsch A.:
  Amphiphilic Perylene-Calix[4]arene Hybrids: Synthesis and Tunable Self-Assembly
  In: Journal of the American Chemical Society 137 (2015), p. 3308-3317
  ISSN: 0002-7863
  DOI: 10.1021/ja512048t
• Schubert C., Margraf J., Clark T., Guldi DM.:
  Molecular wires - impact of π-conjugation and implementation of molecular bottlenecks
  In: Chemical Society Reviews 44 (2015), p. 988-998
  ISSN: 0306-0012
  DOI: 10.1039/c4cs00262h
• Sharapa D., Hirsch A., Meyer B., Clark T.:
  Cubic C-8: An Observable Allotrope of Carbon?
  In: ChemPhysChem 16 (2015), p. 2165-2171
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201500230
• Stangel C., Schubert C., Kuhri S., Rotas G., Margraf J., Regulska E., Clark T., Torres T., Tagmatarchis N., Coutsolelos AG., Guldi DM.:
  Tuning the reorganization energy of electron transfer in supramolecular ensembles - metalloporphyrin, oligophenylenevinylenes, and fullerene - and the impact on electron transfer kinetics
  In: Nanoscale 7 (2015), p. 2597-2608
  ISSN: 2040-3364
  DOI: 10.1039/c4nr05165c
• Strauß V., Margraf J., Clark T., Guldi DM.:
  A carbon-carbon hybrid - immobilizing carbon nanodots onto carbon nanotubes
  In: Chemical Science 6 (2015), p. 6878-6885
  ISSN: 2041-6520
  DOI: 10.1039/c5sc02728d
• Strauß V., Margraf J., Dirian K., Syrgiannis Z., Prato M., Wessendorf C., Hirsch A., Clark T., Guldi DM.:
  Carbon Nanodots: Supramolecular Electron Donor-Acceptor Hybrids Featuring Perylenediimides
  In: Angewandte Chemie International Edition 54 (2015), p. 8292-8297
  ISSN: 1433-7851
  DOI: 10.1002/anie.201502482
• Tucher J., Peuntinger K., Margraf J., Clark T., Guldi DM., Streb C.:
  Template-Dependent Photochemical Reactivity of Molecular Metal Oxides
  In: Chemistry - A European Journal 21 (2015), p. 8716-8719
  ISSN: 0947-6539
  DOI: 10.1002/chem.201501129
• Zango G., Zirzlmeier J., Claessens CG., Clark T., Victoria Martinez-Diaz M., Guldi DM., Torres T.:
  A push-pull unsymmetrical subphthalocyanine dimer
  In: Chemical Science 6 (2015), p. 5571-5577
  ISSN: 2041-6520
  DOI: 10.1039/c5sc01709b

2014

• Clark T., Murray JS., Politzer P.:
  Role of Polarization in Halogen Bonds
  In: Australian Journal of Chemistry 67 (2014), p. 451-456
  ISSN: 0004-9425
  DOI: 10.1071/CH13531
• Feihl S., Costa RD., Brenner W., Margraf J., Casillas Pacheco R., Langmar O., Browa A., Shubina T., Jux N., Guldi DM., Clark T.:
  Integrating metalloporphycenes into p-type NiO-based dye-sensitized solar cells
  In: Chemical Communications 50 (2014), p. 11339--11342
  ISSN: 1359-7345
  DOI: 10.1039/c4cc04523h
• Fritsch N., Wick C., Waidmann T., Dral P., Tucher J., Heinemann FW., Shubina T., Clark T., Burzlaff N.:
  Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand
  In: Inorganic Chemistry 53 (2014), p. 12305-12314
  ISSN: 0020-1669
  DOI: 10.1021/ic501435a
• Hennemann M., Clark T.:
  EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations
  In: Journal of Molecular Modeling 20 (2014), p. 2331
  ISSN: 1610-2940
  DOI: 10.1007/s00894-014-2331-4
• Kastner K., Margraf J., Clark T., Streb C.:
  A Molecular Placeholder Strategy To Access a Family of Transition-Metal-Functionalized Vanadium Oxide Clusters
  In: Chemistry - A European Journal 20 (2014), p. 12269-12273
  ISSN: 0947-6539
  DOI: 10.1002/chem.201403592
• Kirschner J., Wang Z., Eigler S., Steinrück HP., Jäger C., Clark T., Hirsch A., Halik M.:
  Driving forces for the self-assembly of graphene oxide on organic monolayers
  In: Nanoscale 6 (2014), p. 11344-11350
  ISSN: 2040-3364
  DOI: 10.1039/C4NR02527J
  URL: http://pubs.rsc.org/en/content/articlelanding/2014/nr/c4nr02527j#!divAbstract
• Kling R., Tschammer N., Lanig H., Clark T., Gmeiner P.:
  Active-State Model of a Dopamine D2 Receptor - Gαi Complex Stabilized by Aripiprazole-Type Partial Agonists
  In: PLoS ONE 9 (2014), Article No.: e100069
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0100069
  URL: http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0100069
• Leitherer S., Jäger C., Halik M., Clark T., Thoss M.:
  Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors
  In: Journal of Chemical Physics 140 (2014), p. 204702
  ISSN: 0021-9606
  DOI: 10.1063/1.4876035
  URL: http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4876035
• Meltzer C., Paul J., Dietrich H., Jäger C., Clark T., Zahn D., Braunschweig B., Peukert W.:
  Indentation and Self-Healing Mechanisms of a Self-Assembled Monolayer-A Combined Experimental and Modeling Study
  In: Journal of the American Chemical Society 136 (2014), p. 10718--10727
  ISSN: 1520-5126
  DOI: 10.1021/ja5048076
• Schaab C., Kling R., Einsiedel J., Hübner H., Clark T., Seebach D., Gmeiner P.:
  Structure-Based Evolution of Subtype-Selective Neurotensin Receptor Ligands
  In: ChemistryOpen 3 (2014), p. 206-218
  ISSN: 2191-1363
  DOI: 10.1002/open.201402031
• Shubina T., Sharapa D., Schubert C., Zahn D., Halik M., Keller PA., Pyne SG., Jennepalli S., Guldi DM., Clark T.:
  Fullerene Van der Waals Oligomers as Electron Traps
  In: Journal of the American Chemical Society 136 (2014), p. 10890–10893
  ISSN: 0002-7863
  DOI: 10.1021/ja505949m
  URL: http://pubs.acs.org/doi/full/10.1021/ja505949m
• Strauß V., Margraf J., Dolle C., Butz B., Nacken T., Walter J., Bauer W., Peukert W., Spiecker E., Clark T., Guldi DM.:
  Carbon Nanodots: Toward a Comprehensive Understanding of Their Photoluminescence
  In: Journal of the American Chemical Society 136 (2014), p. 17308--17316
  ISSN: 0002-7863
  DOI: 10.1021/ja510183c
• Wick C., Hennemann M., Stewart JJP., Clark T.:
  Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes
  In: Journal of Molecular Modeling 20 (2014), p. 2159
  ISSN: 1610-2940
  DOI: 10.1007/s00894-014-2159-y

2013

• Bauer T., Schmaltz T., Lenz T., Halik M., Meyer B., Clark T.:
  Phosphonate- and Carboxylate-Based Self-Assembled Monolayers for Organic Devices: A Theoretical Study of Surface Binding on Aluminum Oxide with Experimental Support
  In: ACS Applied Materials and Interfaces 5 (2013), p. 6073--6080
  ISSN: 1944-8244
  DOI: 10.1021/am4008374
  URL: http://pubs.acs.org/doi/abs/10.1021/am4008374
• Beierlein F., Krause A., Jäger C., Fita P., Vauthey E., Clark T.:
  Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System
  In: Langmuir 29 (2013), p. 11898--11907
  ISSN: 0743-7463
  DOI: 10.1021/la4021355
• Bielinska-Waz D., Waz P., Clark T., Puzyn T., Peplowski L., Nowak W.:
  Statistical properties of spectra of chloronaphthalenes
  In: Journal of Mathematical Chemistry 51 (2013), p. 857-867
  ISSN: 0259-9791
  DOI: 10.1007/s10910-012-0117-4
• Clark T.:
  Objective models for ligand binding characteristics from quantum mechanics
  In: ACS National Meeting Book of Abstracts 246 (2013)
  ISSN: 0065-7727
  (anderer)
• Clark T.:
  sigma-Holes
  In: Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2013), p. 13-20
  ISSN: 1759-0876
  DOI: 10.1002/wcms.1113
• Clark T., Halik M., Hennemann M., Jäger C.:
  Simulating ’Soft’ Electronic Devices
  (2013), p. 137--150
  URL: http://www.beilstein-institut.de/en/symposia/proceedings/bozen-2012
  (Conference report)
• Dral P., Kivala M., Clark T.:
  Doped polycyclic aromatic hydrocarbons as building blocks for nanoelectronics: a theoretical study
  In: Journal of Organic Chemistry 78 (2013), p. 1894--1902
  ISSN: 0022-3263
  DOI: 10.1021/jo3018395
• El Kerdawy A., Güssregen S., Matter H., Hennemann M., Clark T.:
  Quantum Mechanics-Based Properties for 3D-QSAR
  In: Journal of Chemical Information and Modeling 53 (2013), p. 1486-1502
  ISSN: 1549-9596
  DOI: 10.1021/ci400181b
• El Kerdawy A., Tautermann CS., Clark T., Fox T.:
  Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths
  In: Journal of Chemical Information and Modeling 53 (2013), p. 3262-3272
  ISSN: 1549-9596
  DOI: 10.1021/ci4006222
• Elkerdawy A., Murray JS., Politzer P., Bleiziffer P., Heßelmann A., Görling A., Clark T.:
  Directional noncovalent interactions: Repulsion and dispersion
  In: Journal of Chemical Theory and Computation 9 (2013), p. 2264-2275
  ISSN: 1549-9618
  DOI: 10.1021/ct400185f
• Jäger C., Schmaltz T., Novak M., Khassanov A., Vorobiev A., Hennemann M., Krause A., Dietrich H., Zahn D., Hirsch A., Halik M., Clark T.:
  Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices
  In: Journal of the American Chemical Society 135 (2013), p. 4893-4900
  ISSN: 0002-7863
  DOI: 10.1021/ja401320n
• Kling R., Lanig H., Clark T., Gmeiner P.:
  Active-State Models of Ternary GPCR Complexes: Determinants of Selective Receptor-G-Protein Coupling
  In: PLoS ONE 8 (2013), Article No.: e67244
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0067244
• Li H., Schubert C., Dral P., Costa RD., La Rosa A., Thüring J., Liu SX., Yi C., Filippone S., Martín N., Decurtins S., Clark T., Guldi DM.:
  Probing charge transfer in benzodifuran-C60 dumbbell-type electron donor-acceptor conjugates: Ground- and excited-state assays
  In: ChemPhysChem 14 (2013), p. 2910-2919
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201300378
• Margraf J., Ruland A., Sgobba V., Guldi DM., Clark T.:
  Quantum-dot-sensitized solar cells: Understanding linker molecules through theory and experiment
  In: Langmuir 29 (2013), p. 2434-2438
  ISSN: 0743-7463
  DOI: 10.1021/la3047609
• Margraf J., Ruland Palaia A., Sgobba V., Guldi DM., Clark T.:
  Theoretical and experimental insights into the surface chemistry of semiconductor quantum dots
  In: Langmuir 29 (2013), p. 15450-15456
  ISSN: 0743-7463
  DOI: 10.1021/la403633e
• Poad BLJ., Kirk BB., Hettiarachchi PI., Trevitt AJ., Blanksby SJ., Clark T.:
  Direct Detection of a Persistent Carbonyloxyl Radical in the Gas Phase
  In: Angewandte Chemie International Edition 52 (2013), p. 9301--9304
  ISSN: 1433-7851
  DOI: 10.1002/anie.201304316
• Politzer P., Murray JS., Clark T.:
  Halogen bonding and other sigma-hole interactions: a perspective
  In: Physical Chemistry Chemical Physics 15 (2013), p. 11178-11189
  ISSN: 1463-9076
  DOI: 10.1039/c3cp00054k
• Schubert C., Wielopolski M., Mewes LH., De Miguel Rojas G., Van Der Pol C., Moss KC., Bryce M., Moser JE., Guldi DM., Clark T.:
  Precise control of intramolecular charge-transport: The interplay of distance and conformational effects
  In: Chemistry - A European Journal 19 (2013), p. 7575-7586
  ISSN: 0947-6539
  DOI: 10.1002/chem.201204055
• Tykwinski R., Etschel S., Halik M., Jäger C., Clark T., Margraf J., Waterloo A., Hampel F., Yousefi Amin A.:
  An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors
  In: Chemical Communications 49 (2013), p. 6725-6727
  ISSN: 1359-7345
  DOI: 10.1039/c3cc43270j
  URL: http://pubs.rsc.org/en/content/articlelanding/2013/cc/c3cc43270j#!divAbstract
• Wielopolski M., Molina-Ontoria A., Schubert C., Margraf J., Krokos E., Kirschner J., Gouloumis A., Clark T., Guldi DM., Martin N.:
  Blending Through-Space and Through-Bond π-π-Coupling in [2,2']-Paracyclophane-oligophenylenevinylene Molecular Wires
  In: Journal of the American Chemical Society 135 (2013), p. 10372-10381
  ISSN: 0002-7863
  DOI: 10.1021/ja401239r

2012

• Ciammaichella A., Dral P., Clark T., Tagliatesta P., Sekita M., Guldi DM.:
  A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry
  In: Chemistry - A European Journal 18 (2012), p. 14008-14016
  ISSN: 0947-6539
  DOI: 10.1002/chem.201202245
• El Kerdawy A., Wick C., Hennemann M., Clark T.:
  Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties
  In: Journal of Chemical Information and Modeling 52 (2012), p. 1061-1071
  ISSN: 1549-9596
  DOI: 10.1021/ci300095x
• Güssregen S., Matter H., Hessler G., Müller M., Schmidt F., Clark T.:
  3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions
  In: Journal of Chemical Information and Modeling 52 (2012), p. 2441-2453
  ISSN: 1549-9596
  DOI: 10.1021/ci300253z
• Hennemann M., Murray JS., Politzer P., Riley KE., Clark T.:
  Polarization-induced \textgreeks-holes and hydrogen bonding
  In: Journal of Molecular Modeling 18 (2012), p. 2461-2469
  ISSN: 1610-2940
  DOI: 10.1007/s00894-011-1263-5
• Jedaa A., Salinas Batallas M., Jäger C., Clark T., Ebel A., Hirsch A., Halik M.:
  Mixed self-assembled monolayer of molecules with dipolar and acceptor character-Influence on hysteresis and threshold voltage in organic thin-film transistors
  In: Applied Physics Letters 100 (2012), p. 63302
  ISSN: 0003-6951
  DOI: 10.1063/1.3682301
  URL: http://scitation.aip.org/content/aip/journal/apl/100/6/10.1063/1.3682301
• Meichsner C., Clark T., Groeppel P., Winter B., Butz B., Spiecker E.:
  Formation of a protective layer during IEC(b) test of epoxy resin loaded with silica nanoparticles
  In: IEEE Transactions on Dielectrics and Electrical Insulation 19 (2012), p. 786--792
  ISSN: 1070-9878
  DOI: 10.1109/TDEI.2012.6215081
• Murray JS., Lane P., Clark T., Riley KE., Politzer P.:
  σ-Holes, π-Holes and Electrostatically-Driven Interactions
  In: Journal of Molecular Modeling 18 (2012), p. 541-548
  ISSN: 1610-2940
  DOI: 10.1007/s00894-011-1089-1
• Ozpinar GA., Beierlein F., Peukert W., Zahn D., Clark T.:
  A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals
  In: Journal of Molecular Modeling 18 (2012), p. 3455--3466
  ISSN: 0948-5023
  DOI: 10.1007/s00894-011-1336-5
• Salinas Batallas M., Jäger C., Yousefi Amin A., Dral P., Meyer-Friedrichsen T., Hirsch A., Clark T., Halik M.:
  The relationship between threshold voltage and dipolar character of self-assembled monolayers in organic thin-film transistors
  In: Journal of the American Chemical Society 134 (2012), p. 12648-12652
  ISSN: 0002-7863
  DOI: 10.1021/ja303807u
• Shubina T., Freund M., Schenker S., Clark T., Tsogoeva S.:
  Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity
  In: Beilstein Journal of Organic Chemistry 8 (2012), p. 1485-1498
  ISSN: 1860-5397
  DOI: 10.3762/bjoc.8.168
• Wick C., Lanig H., Jäger C., Burzlaff N., Clark T.:
  Structural insight into the prolyl hydroxylase PHD2: A molecular dynamics and DFT study
  In: European Journal of Inorganic Chemistry (2012), p. 4973-4985
  ISSN: 1434-1948
  DOI: 10.1002/ejic.201200391

2011

• Beierlein F., Kneale GG., Clark T.:
  Predicting the Effects of Basepair Mutations in DNA-Protein Complexes by Thermodynamic Integration
  In: Biophysical Journal 101 (2011), p. 1130--1138
  ISSN: 0006-3495
  DOI: 10.1016/j.bpj.2011.07.003
• De Miguel Rojas G., Wielopolski M., Schuster DI., Fazio MA., Lee OP., Haley CK., Ortiz AL., Echegoyen L., Clark T., Guldi DM.:
  Triazole bridges as versatile linkers in electron donor-acceptor conjugates
  In: Journal of the American Chemical Society 133 (2011), p. 13036-13054
  ISSN: 0002-7863
  DOI: 10.1021/ja202485s
• Dral P., Shubina T., Hirsch A., Clark T.:
  Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation
  In: ChemPhysChem 12 (2011), p. 2581-2589
  ISSN: 1439-4235
  DOI: 10.1002/cphc.201100529
• Dral PO., Clark T.:
  Semiempirical UNO–CAS and UNO–CI: Method and Applications in Nanoelectronics
  In: Journal of Physical Chemistry A 115 (2011), p. 11303--11312
  ISSN: 1520-5215
  DOI: 10.1021/jp204939x
• Eger WA., Grange RL., Schill H., Goumont R., Clark T., Williams CM.:
  Understanding the Reactivity of Acyl Anion Equivalents: The Epoxide Ring Opening Case
  In: European Journal of Organic Chemistry (2011), p. 2548-2553
  ISSN: 1434-193X
  DOI: 10.1002/ejoc.201001680
• Goetz A., Lanig H., Gmeiner P., Clark T.:
  Molecular dynamics simulations of the effect of the G-protein and diffusible ligands on the β2-adrenergic receptor
  In: Journal of Molecular Biology 414 (2011), p. 611-623
  ISSN: 0022-2836
  DOI: 10.1016/j.jmb.2011.10.015
• Kayi H., Clark T.:
  AM1* parameters for palladium and silver
  In: Journal of Molecular Modeling 17 (2011), p. 2585--2600
  ISSN: 0948-5023
  DOI: 10.1007/s00894-010-0940-0
• Molina-Ontoria A., Wielopolski M., Gebhardt J., Gouloumis A., Clark T., Guldi DM., Martin N.:
  [2,2]Paracyclophane-Based π-Conjugated Molecular Wires Reveal Molecular-Junction Behavior
  In: Journal of the American Chemical Society 133 (2011), p. 2370-2373
  ISSN: 0002-7863
  DOI: 10.1021/ja109745a
• Mühlbacher M., El Kerdawy A., Kramer C., Hudson B., Clark T.:
  Conformation-Dependent QSPR Models: logP(OW)
  In: Journal of Chemical Information and Modeling 51 (2011), p. 2408-2416
  ISSN: 1549-9596
  DOI: 10.1021/ci200276v
• Ozpinar GA., Kaufmann DE., Clark T.:
  Formation of the Vilsmeier-Haack complex: the performance of different levels of theory
  In: Journal of Molecular Modeling 17 (2011), p. 3209--3217
  ISSN: 0948-5023
  DOI: 10.1007/s00894-010-0941-z
• Perez-Nueno VI., Venkatraman V., Mavridis L., Clark T., Ritchie DW.:
  Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening
  In: Molecular Informatics 30 (2011), p. 151-159
  ISSN: 1868-1743
  DOI: 10.1002/minf.201000149
• Schenker S., Schneider C., Tsogoeva S., Clark T.:
  Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions
  In: Journal of Chemical Theory and Computation 7 (2011), p. 3586-3595
  ISSN: 1549-9618
  DOI: 10.1021/ct2002013
• Schmidt NA., Clark T., Urquhart SG., Fink R.:
  Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption
  In: Journal of Chemical Physics 135 (2011), Article No.: 144301
  ISSN: 0021-9606
  DOI: 10.1063/1.3646732
• Wielopolski M., Guldi DM., Clark T., Martín N.:
  Charge Transport through Molecules: Organic Nanocables for Molecular Electronics
  Wiley-VCH Verlag GmbH & Co. KGaA, 2011
  DOI: 10.1002/9783527633074.ch6
• Wielopolski M., Santos J., Illescas BM., Ortiz A., Insuasty B., Bauer T., Clark T., Guldi DM., Martín N.:
  Vinyl spacers - Tuning electron transfer through fluorene-based molecular wires
  In: Energy and Environmental Science 4 (2011), p. 765-771
  ISSN: 1754-5692
  DOI: 10.1039/c0ee00499e
• Zamfir A., Schenker S., Bauer W., Clark T., Tsogoeva S.:
  Silicon Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Hydrazones/Cyclopentadiene: Mild Access to Pyrazolidine Derivatives
  In: European Journal of Organic Chemistry (2011), p. 3706-3709
  ISSN: 1434-193X
  DOI: 10.1002/ejoc.201100206

2010

• Clark T.:
  Can simulations lead experiment?
  In: ACS National Meeting Book of Abstracts 239 (2010)
  ISSN: 0065-7727
• Clark T.:
  Tautomers and reference 3D-structures: the orphans of in silico drug design
  In: Journal of Computer-Aided Molecular Design 24 (2010), p. 605-611
  ISSN: 0920-654X
  DOI: 10.1007/s10822-010-9342-8
• Clark T.:
  The local electron affinity for non-minimal basis sets
  In: Journal of Molecular Modeling 16 (2010), p. 1231--1238
  ISSN: 0948-5023
  DOI: 10.1007/s00894-009-0607-x
• Clark T., Kramer C.:
  What does logP really mean?
  In: ACS National Meeting Book of Abstracts 239 (2010)
  ISSN: 0065-7727
• Eggers K., Heinemann FW., Hennemann M., Clark T., Binger P., Zenneck U.:
  Unprecedented triphosphinine iron interactions: Intramolecular electron transfer, reactivity round a corner, and a low-activated ring element exchange reaction
  In: Comptes Rendus Chimie 13 (2010), p. 1203-1212
  ISSN: 1631-0748
  DOI: 10.1016/j.crci.2010.05.023
• Jäger C., Hirsch A., Schade B., Ludwig K., Böttcher C., Clark T.:
  Self-assembly of structurally persistent micelles is controlled by specific-ion effects and hydrophobic guests
  In: Langmuir 26 (2010), p. 10460-10466
  ISSN: 0743-7463
  DOI: 10.1021/la9038123
• Kayi H., Clark T.:
  AM1* parameters for cobalt and nickel
  In: Journal of Molecular Modeling 16 (2010), p. 29--47
  ISSN: 1610-2940
  DOI: 10.1007/s00894-009-0503-4
• Kayi H., Clark T.:
  AM1* parameters for manganese and iron
  In: Journal of Molecular Modeling 16 (2010), p. 1109--1126
  ISSN: 1610-2940
  DOI: 10.1007/s00894-009-0614-y
• Kramer C., Beck B., Clark T.:
  A Surface-Integral Model for Log P-OW
  In: Journal of Chemical Information and Modeling 50 (2010), p. 429-436
  ISSN: 1549-9596
  DOI: 10.1021/ci900431f
• Kramer C., Beck B., Clark T.:
  Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier
  In: Journal of Chemical Information and Modeling 50 (2010), p. 404-414
  ISSN: 1549-9596
  DOI: 10.1021/ci900377e
• Murray JS., Riley KE., Politzer P., Clark T.:
  Directional Weak Intermolecular Interactions: sigma-Hole Bonding
  In: Australian Journal of Chemistry 63 (2010), p. 1598-1607
  ISSN: 0004-9425
  DOI: 10.1071/CH10259
• Novak M., Jäger C., Rumpel A., Kropp H., Peukert W., Clark T., Halik M.:
  The morphology of integrated self-assembled monolayers and their impact on devices – A computational and experimental approach
  In: Organic Electronics 11 (2010), p. 1476-1482
  ISSN: 1566-1199
  DOI: 10.1016/j.orgel.2010.05.009
  URL: http://www.sciencedirect.com/science/article/pii/S1566119910001692
• O'Hair RAJ., Williams CM., Clark T.:
  Neighboring group stabilization by sigma-holes
  In: Journal of Molecular Modeling 16 (2010), p. 559-565
  ISSN: 1610-2940
  DOI: 10.1007/s00894-009-0567-1
• Politzer P., Murray JS., Clark T.:
  Halogen bonding: an electrostatically-driven highly directional noncovalent interaction
  In: Physical Chemistry Chemical Physics 12 (2010), p. 7748-7757
  ISSN: 1463-9076
  DOI: 10.1039/c004189k
• Rosenlehner K., Schade B., Böttcher C., Jäger C., Clark T., Heinemann FW., Hirsch A.:
  Sodium effect on self-organization of amphiphilic carboxylates: Formation of structured micelles and superlattices
  In: Chemistry - A European Journal 16 (2010), p. 9544-9554
  ISSN: 0947-6539
  DOI: 10.1002/chem.201001150
• Ruppert M., Spänig F., Wielopolski M., Jäger C., Bauer W., Clark T., Hirsch A., Guldi DM.:
  Dendronizing and metalating trans-2 C60 tetraaryl porphyrins - A versatile approach toward water-soluble donor-acceptor conjugates
  In: Chemistry - A European Journal 16 (2010), p. 10797-10807
  ISSN: 0947-6539
  DOI: 10.1002/chem.201000760
• Shubina T., Clark T.:
  CO and NO complexes of Fe(II) and Co(II) porphyrins
  In: Journal of Coordination Chemistry 63 (2010), p. 2854-2867
  ISSN: 0095-8972
  DOI: 10.1080/00958972.2010.503346
• Shubina TE., Clark T.:
  Catalysis of the Quadricyclane to Norbornadiene Rearrangement by SnCl2 and CuSO4
  In: Zeitschrift für Naturforschung Section B-A Journal of Chemical Sciences 65 (2010), p. 347-356
  ISSN: 0932-0776
  DOI: 10.1515/znb-2010-0319
• Wielopolski M., De Miguel Rojas G., Van Der Pol C., Brinkhaus L., Katsukis G., Bryce M., Clark T., Guldi DM.:
  Control over charge transfer through molecular wires by temperature and chemical structure modifications
  In: Acs Nano 4 (2010), p. 6449-6462
  ISSN: 1936-0851
  DOI: 10.1021/nn1013758
• Özpinar G., Peukert W., Clark T.:
  An improved generalized AMBER force field (GAFF) for urea
  In: Journal of Molecular Modeling 16 (2010), p. 1427--1440
  ISSN: 1610-2940
  DOI: 10.1007/s00894-010-0650-7

2009

• Clark T.:
  Electronic properties and intermolecular binding in drug-like molecules
  In: ACS National Meeting Book of Abstracts 238 (2009)
  ISSN: 0065-7727
• Haberl F., Lanig H., Clark T.:
  Induction of the tetracycline repressor: Characterization by molecular-dynamics simulations
  In: Proteins-Structure Function and Bioinformatics 77 (2009), p. 857-866
  ISSN: 0887-3585
  DOI: 10.1002/prot.22505
• Hennemann M., Friedl A., Lobell M., Keldenich J., Hillisch A., Clark T., Göller AH.:
  CypScore: Quantitative Prediction of Reactivity toward Cytochrornes P450 Based on Semiempirical Molecular Orbital Theory
  In: ChemMedChem 4 (2009), p. 657-669
  ISSN: 1860-7179
  DOI: 10.1002/cmdc.200800384
• Jäger C., Hennemann M., Clark T.:
  The Effect of a Complexed Lithium Cation on a Norcarane-Based Radical Clock
  In: Chemistry - A European Journal 15 (2009), p. 2425-2433
  ISSN: 0947-6539
  DOI: 10.1002/chem.200801076
• Jäger C., Hirsch A., Schade B., Böttcher C., Clark T.:
  Counterions control the self-assembly of structurally persistent micelles: Theoretical prediction and experimental observation of stabilization by sodium ions
  In: Chemistry - A European Journal 15 (2009), p. 8586-8592
  ISSN: 0947-6539
  DOI: 10.1002/chem.200900885
• Kayi H., Clark T.:
  AM1* parameters for bromine and iodine
  In: Journal of Molecular Modeling 15 (2009), p. 295--308
  ISSN: 1610-2940
  DOI: 10.1007/s00894-008-0419-4
• Kayi H., Clark T.:
  AM1* parameters for vanadium and chromium
  In: Journal of Molecular Modeling 15 (2009), p. 1253--1269
  ISSN: 1610-2940
  DOI: 10.1007/s00894-009-0489-y
• Kormann C., Pimenta I., Löber S., Wimmer C., Lanig H., Clark T., Hillen W., Gmeiner P.:
  Diarylpropane-1,3-dione derivatives as TetR-inducing tetracycline mimetics: Synthesis and biological investigations
  In: ChemBioChem 10 (2009), p. 2924-2933
  ISSN: 1439-4227
  DOI: 10.1002/cbic.200900564
• Kramer C., Heinisch T., Fligge T., Beck B., Clark T.:
  A Consistent Dataset of Kinetic Solubilities for Early-Phase Drug Discovery
  In: ChemMedChem 4 (2009), p. 1529-1536
  ISSN: 1860-7179
  DOI: 10.1002/cmdc.200900205
• Kramer C., Tautermann CS., Livingstone DJ., Salt DW., Whitley DC., Beck B., Clark T.:
  Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression
  In: Journal of Chemical Information and Modeling 49 (2009), p. 28-34
  ISSN: 1549-9596
  DOI: 10.1021/ci800318q
• Molina-Ontoria A., Fernandez G., Wielopolski M., Atienza C., Sanchez L., Gouloumis A., Clark T., Martin N., Guldi DM.:
  Self-association and electron transfer in donor-acceptor dyads connected by meta-substituted oligomers
  In: Journal of the American Chemical Society 131 (2009), p. 12218-12229
  ISSN: 0002-7863
  DOI: 10.1021/ja9024269
• Murray JS., Toro-Labbe A., Clark T., Politzer P.:
  Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant
  In: Journal of Molecular Modeling 15 (2009), p. 701-706
  ISSN: 1610-2940
  DOI: 10.1007/s00894-008-0400-2
• Shubina T., Clark T.:
  Redox Catalysis and Reactivity of Metalloporphyrines
  2009
  DOI: 10.1007/978-3-540-69182-2_16
• Tanrikulu Y., Proschak E., Werner T., Geppert T., Todoroff N., Klenner A., Kottke T., Sander K., Schneider E., Seifert R., Stark H., Clark T., Schneider G.:
  Homology Model Adjustment and Ligand Screening with a Pseudoreceptor of the Human Histamine H-4 Receptor
  In: ChemMedChem 4 (2009), p. 820-827
  ISSN: 1860-7179
  DOI: 10.1002/cmdc.200800443

2008

• Bai Y., Flechtner K., Marbach H., Buchner F., Hieringer W., Görling A., Shubina T., Clark T., Steinrück HP., Gottfried M.:
  COLL 106-Surface chemistry with metalloporphyrins and metallophthalocyanines: Formation, structure, and reactivity
  In: ACS National Meeting Book of Abstracts 236 (2008)
  ISSN: 0065-7727
• Clark T.:
  Quantum Mechanics
  Wiley Blackwell, 2008
  ISBN: 9783527306800
  DOI: 10.1002/9783527618279.ch35
• Clark T., Murray JS., Lane P., Politzer P.:
  Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?
  In: Journal of Molecular Modeling 14 (2008), p. 689-697
  ISSN: 1610-2940
  DOI: 10.1007/s00894-008-0279-y
• Haberl F., Othersen O., Seidel U., Lanig H., Clark T.:
  Investigating Protein-Protein and Protein-Ligand Interactions by Molecular Dynamics Simulations
  In: High Performance Computing in Science and Engineering, Berlin: Springer, 2008, p. 153-164
  DOI: 10.1007/978-3-540-69182-2_12
  (anderer)
• Hofmann M., Clark T., Heinemann FW., Zenneck U.:
  Rock around the ring: An experimental and theoretical study of the molecular dynamics of stannyltriphospholes with chiral tin substituents
  In: European Journal of Inorganic Chemistry (2008), p. 2225-2237
  ISSN: 1434-1948
  DOI: 10.1002/ejic.200701321
• Jakobi AJ., Mauser H., Clark T.:
  ParaFrag - an approach for surface-based similarity comparison of molecular fragments
  In: Journal of Molecular Modeling 14 (2008), p. 547-558
  ISSN: 1610-2940
  DOI: 10.1007/s00894-008-0302-3
• Jäger C., Hennemann M., Mieszala A., Clark T.:
  An ab initio and density functional theory study of radical-clock reactions
  In: Journal of Organic Chemistry 73 (2008), p. 1536-1545
  ISSN: 0022-3263
  DOI: 10.1021/jo702421m
• Kramer C., Beck B., Kriegl JM., Clark T.:
  A composite model for hERG blockade
  In: ChemMedChem 3 (2008), p. 254-265
  ISSN: 1860-7179
  DOI: 10.1002/cmdc.200700221
• Lanig H., Clark T.:
  The Chemistry of Signal Transduction in the TetR System
  In: M. G. Hicks, C. Kettner (ed.): Systems Chemistry - Proceedings of the International Beilstein Workshop 2008, 2008
• Livingstone DJ., Clark T., Ford MG., Hudson BD., Whitley DC.:
  QSAR studies using the parashift system
  In: Sar and Qsar in Environmental Research 19 (2008), p. 285-302
  ISSN: 1062-936X
  DOI: 10.1080/10629360802085041
• Puchta R., Dahlenburg L., Clark T.:
  Why do cationic hydridoiridium(III) complexes with β-aminophosphane ligands favour the transfer hydrogenation of ketones over the direct "H2-hydrogenation"? - A computational approach
  In: Chemistry - A European Journal 14 (2008), p. 8898-8903
  ISSN: 0947-6539
  DOI: 10.1002/chem.200701921
• Rusu CF., Lanig H., Othersen O., Kryschi C., Clark T.:
  Monitoring biological membrane-potential changes: A CI QM/MM study
  In: Journal of Physical Chemistry B 112 (2008), p. 2445-2455
  ISSN: 1520-6106
  DOI: 10.1021/jp075372+
• Waters T., Boulton J., Clark T., Gallen MJ., Williams CM., O'Hair RAJ.:
  Experimental determination of the gas phase proton affinities of the conjugate base anions of 2-iodoxybenzoic acid (IBX) and 2-iodosobenzoic acid (IBA)
  In: Organic & Biomolecular Chemistry 6 (2008), p. 2530-2533
  ISSN: 1477-0520
  DOI: 10.1039/b803452d
• Wielopolski M., Atienza C., Clark T., Guldi DM., Martín N.:
  p-Phenyleneethynylene molecular wires: influence of structure on photoinduced electron-transfer properties.
  In: Chemistry - A European Journal 14 (2008), p. 6379-6390
  ISSN: 0947-6539
  DOI: 10.1002/chem.200800159
• Xu R., Winget P., Clark T.:
  The cyclooligomerisation of acetylene at metal centres
  In: European Journal of Inorganic Chemistry (2008), p. 2874-2883
  ISSN: 1434-1948
  DOI: 10.1002/ejic.200800077
• Yalalov DA., Tsogoeva S., Shubina T., Martynova IM., Clark T.:
  Evidence for an enol mechanism in a highly enantioselective Mannich-Type reaction catalyzed by primary amine-thiourea
  In: Angewandte Chemie International Edition 47 (2008), p. 6624-6628
  ISSN: 1433-7851
  DOI: 10.1002/anie.200800849

2007

• Bielinska-Waz D, Nowak W, Waz P, Nandy A, Clark T:
  Distribution moments of 2D-graphs as descriptors of DNA sequences
  In: Chemical Physics Letters 443 (2007), p. 408-413
  ISSN: 0009-2614
  DOI: 10.1016/j.cplett.2007.06.088
• Bielinska-Waz DJ., Waz P., Clark T.:
  Similarity studies of DNA sequences using genetic methods
  In: Chemical Physics Letters 445 (2007), p. 68-73
  ISSN: 0009-2614
  DOI: 10.1016/j.cplett.2007.07.044
• Bielinska-Waz D, Clark T, Waz P, Nowak W, Nandy A:
  2D-dynamic representation of DNA sequences
  In: Chemical Physics Letters 442 (2007), p. 140-144
  ISSN: 0009-2614
  DOI: 10.1016/j.cplett.2007.05.050
• Clark T.:
  Molecular surfaces, QSAR, QSPR and reactivity
  In: ACS National Meeting Book of Abstracts 234 (2007)
  ISSN: 0065-7727
  (anderer)
• Murray JS, Lane P, Clark T, Politzer P:
  sigma-hole bonding: molecules containing group VI atoms
  In: Journal of Molecular Modeling 13 (2007), p. 1033-1038
  ISSN: 1610-2940
  DOI: 10.1007/s00894-007-0225-4
• Clark T., Hennemann M., Murray JS., Politzer P.:
  Halogen bonding: the sigma-hole
  In: Journal of Molecular Modeling 13 (2007), p. 291-296
  ISSN: 1610-2940
  DOI: 10.1007/s00894-006-0130-2
• Hanauer H., Puchta R., Clark T., van Eldik R.:
  Searching for stable, five-coordinate aquated Al(III) species. Water exchange mechanism and effect of pH
  In: Inorganic Chemistry 46 (2007), p. 1112-1122
  ISSN: 0020-1669
  DOI: 10.1021/ic061284c
• Horn A., Clark T.:
  Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets
  In: Journal of Molecular Modeling 13 (2007), p. 381-392
  ISSN: 1610-2940
  DOI: 10.1007/s00894-006-0137-8
• Horn A., Lin JH., Clark T.:
  Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets (vol 114, pg 159, 2005)
  In: Theoretical Chemistry Accounts 117 (2007), p. 461-465
  ISSN: 1432-881X
  DOI: 10.1007/s00214-006-0167-4
• Kayi H., Clark T.:
  AM1*parameters for copper and zinc
  In: Journal of Molecular Modeling 13 (2007), p. 965-979
  ISSN: 1610-2940
  DOI: 10.1007/s00894-007-0214-7
• Seidel U., Othersen O., Lanig H., Beierlein F., Clark T.:
  Molecular Dynamics Characterization of the Structures and Induction Mechanisms of a Reverse Phenotype of the Tetracycline Receptor
  In: Journal of Physical Chemistry B 111 (2007), p. 6006-6014
  ISSN: 1520-6106
  DOI: 10.1021/jp0674468
• Shubina T., Marbach H., Flechtner K., Kretschmann A., Jux N., Buchner F., Steinrück HP., Clark T., Gottfried M.:
  Principle and mechanism of direct porphyrin metalation: Joint experimental and theoretical investigation
  In: Journal of the American Chemical Society 129 (2007), p. 9476-9483
  ISSN: 0002-7863
  DOI: 10.1021/ja072360t

2006

• Alex A., Hänsele E., Clark T.:
  The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations
  In: Journal of Molecular Modeling 12 (2006), p. 621-629
  ISSN: 1610-2940
  DOI: 10.1007/s00894-005-0029-3
• Atienza C., Martín N., Wielopolski M., Haworth N., Clark T., Guldi DM.:
  Tuning electron transfer through p-phenyleneethynylene molecular wires
  In: Chemical Communications (2006), p. 3202-3204
  ISSN: 1359-7345
  DOI: 10.1039/b603149h
• Beierlein F., Othersen O., Lanig H., Schneider S., Clark T.:
  Simulating FRET from tryptophan: Is the rotamer model correct?
  In: Journal of the American Chemical Society 128 (2006), p. 5142-5152
  ISSN: 0002-7863
  DOI: 10.1021/ja058414l
• Clark T.:
  AM1*and beyond: Aspects of modern semiempirical methods
  In: ACS National Meeting Book of Abstracts 232 (2006), p. 114-114
  ISSN: 0065-7727
• Lawes DJ, Darwish TA, Clark T, Harper JB, Ball GE:
  A rhenium-cyclohexane complex with preferential binding of axial C-H bonds: A probe into the relative ability of C-H, C-D, and C-C bonds as hyperconjugative electron donors?
  In: Angewandte Chemie International Edition 45 (2006), p. 4486-4490
  ISSN: 1433-7851
  DOI: 10.1002/anie.200600313
• Clark T.:
  Lithium cation as radical-polymerization catalyst
  In: Journal of the American Chemical Society 128 (2006), p. 11278-11285
  ISSN: 0002-7863
  DOI: 10.1021/ja063204+
• Gallen MJ, Goummont R, Clark T, Terrier F, Williams CM:
  o-iodoxybenzoic acid (IBX): pK(a) and proton-affinity analysis
  In: Angewandte Chemie International Edition 45 (2006), p. 2929-2934
  ISSN: 1433-7851
  DOI: 10.1002/anie.200504156
• Clark T.:
  Paul von Rague Schleyer 75th birthday festschrift
  In: Journal of Molecular Modeling 12 (2006), p. 529-529
  ISSN: 1610-2940
  DOI: 10.1007/s00894-006-0119-x
• Göller AH., Hennemann M., Keldenich J., Clark T.:
  In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors
  In: Journal of Chemical Information and Modeling 46 (2006), p. 648-658
  ISSN: 1549-9596
  DOI: 10.1021/ci0503210
• Lanig H., Othersen O., Beierlein F., Seidel U., Clark T.:
  Molecular dynamics simulations of the tetracycline-repressor protein: The mechanism of induction
  In: Journal of Molecular Biology 359 (2006), p. 1125-1136
  ISSN: 0022-2836
  DOI: 10.1016/j.jmb.2006.04.014
• Lanig H., Othersen O., Seidel U., Beierlein F., Exner T., Clark T.:
  Structural changes and binding characteristics of the tetracycline-repressor binding site on induction
  In: Journal of Medicinal Chemistry 49 (2006), p. 3444-3447
  ISSN: 0022-2623
  DOI: 10.1021/jm060289g
• Martin B., Clark T.:
  Dispersion treatment for NDDO-based semiempirical MO techniques
  In: International Journal of Quantum Chemistry 106 (2006), p. 1208-1216
  ISSN: 0020-7608
  DOI: 10.1002/qua.20856
• Othersen O., Lanig H., Clark T.:
  The structure of 5a,6-anhydrotetracycline and its Mg2+ complexes in aqueous solution
  In: Journal of Molecular Modeling 12 (2006), p. 953-963
  ISSN: 1610-2940
  DOI: 10.1007/s00894-005-0055-1
• Othersen O., Waibel R., Lanig H., Gmeiner P., Clark T.:
  SCRF-DFT and NMR Comparison of Tetracycline and 5a,6-Anhydrotetracycline in Solution
  In: Journal of Physical Chemistry B 110 (2006), p. 24766-24774
  ISSN: 1520-6106
  DOI: 10.1021/jp064457s
  URL: http://pubs.acs.org/doi/abs/10.1021/jp064457s
• Puchta R., Clark T., Bauer W.:
  The formation of endo-complexes between calixarenes and amines - a reinvestigation
  In: Journal of Molecular Modeling 12 (2006), p. 739-747
  ISSN: 1610-2940
  DOI: 10.1007/s00894-005-0079-6

2005

• Clark T.:
  Anonymous sd (.asd) files.
  In: ACS National Meeting Book of Abstracts 229 (2005), p. U762-U762
  ISSN: 0065-7727
  (anderer)
• Clark T.:
  Odd-electron bonds and electron transfer in model systems
  In: ACS National Meeting Book of Abstracts 229 (2005), p. U801-U802
  ISSN: 0065-7727
• Clark T.:
  Shannon entropy as a local surface property
  In: ACS National Meeting Book of Abstracts 229 (2005), p. U796-U796
  ISSN: 0065-7727
  (anderer)
• Ehresmann B, de Groot MJ, Clark T:
  Surface-integral QSPR models: Local energy properties
  In: Journal of Chemical Information and Modeling 45 (2005), p. 1053-1060
  ISSN: 1549-9596
  DOI: 10.1021/ci050025n
• Horn A., Lin JH., Clark T.:
  Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets
  In: Theoretical Chemistry Accounts 114 (2005), p. 159-168
  ISSN: 1432-881X
  DOI: 10.1007/s00214-005-0657-9
• Lin JH., Clark T.:
  An analytical, variable resolution, complete description of static molecules and their intermolecular binding properties
  In: Journal of Chemical Information and Modeling 45 (2005), p. 1010-1016
  ISSN: 1549-9596
  DOI: 10.1021/ci050059v
• Meindl K., Clark T.:
  Conformations and tautomers of 5a,6-anhydrotetracycline
  In: Journal of Physical Chemistry B 109 (2005), p. 4279-4284
  ISSN: 1520-6106
  DOI: 10.1021/jp0451039
• Winget P., Clark T.:
  AM1*parameters for aluminum, silicon, titanium and zirconium
  In: Journal of Molecular Modeling 11 (2005), p. 439-456
  ISSN: 1610-2940
  DOI: 10.1007/s00894-005-0236-y
• van Eikema Hommes N., Clark T.:
  Regression formulae for ab initio and density functional calculated chemical shifts
  In: Journal of Molecular Modeling 11 (2005), p. 175-185
  ISSN: 1610-2940
  DOI: 10.1007/s00894-004-0223-8

2004

• Beierlein F., Clark T.:
  Computer simulations of enzyme reaction mechanisms: Simulation of protein spectra
  2004
  DOI: 10.1007/3-540-26657-7_22
• Beierlein F., Lanig H., Othersen O., Schneider S., Clark T.:
  MD/CI-approach simulating FRET in proteins.
  In: ACS National Meeting Book of Abstracts 227 (2004), p. U1025-U1025
  ISSN: 0065-7727
  (anderer)
• Breitinger HG, Lanig H, Vohwinkel C, Grewer C, Breitinger U, Clark T, Becker CM:
  Molecular dynamics simulation links conformation of a pore-flanking region to hyperekplexia-related dysfunction of the inhibitory glycine receptor
  In: Chemistry & Biology 11 (2004), p. 1339-1350
  ISSN: 1074-5521
  DOI: 10.1016/j.chembiol.2004.07.008
• Nelsen SF, Weaver MN, Konradsson AE, Telo JP, Clark T:
  Electron transfer within 2,7-dinitronaphthalene radical anion
  In: Journal of the American Chemical Society 126 (2004), p. 15431-15438
  ISSN: 0002-7863
  DOI: 10.1021/ja046566v
• Clark T.:
  QSAR and QSPR based solely on surface properties?
  In: Journal of Molecular Graphics & Modelling 22 (2004), p. 519-525
  ISSN: 1093-3263
  DOI: 10.1016/j.jmgm.2004.03.012
• Clark T., Schneider S.:
  Photochemistry in solution with semiempirical Cl
  In: ACS National Meeting Book of Abstracts 227 (2004), p. U1028-U1028
  ISSN: 0065-7727
• Ehresmann B, de Groot MJ, Alex A, Clark T:
  New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them
  In: Journal of Chemical Information and Computer Sciences 44 (2004), p. 658-668
  ISSN: 0095-2338
  DOI: 10.1021/ci034215e
• Niklas N, Heinemann FW, Hampel F, Clark T, Alsfasser R:
  The activation of tertiary carboxamides in metal complexes: An experimental and theoretical study on the methanolysis of acylated bispicolylamine copper(II) complexes
  In: Inorganic Chemistry 43 (2004), p. 4663-4673
  ISSN: 0020-1669
  DOI: 10.1021/ic0496774
• Horn A., Beierlein F., Lanig H., Schürer G., Clark T.:
  Quantum mechanical/molecular mechanical (QM/MM) docking: A new protocol and its evaluation for known test systems.
  In: ACS National Meeting Book of Abstracts 227 (2004), p. U1025-U1025
  ISSN: 0065-7727
  (Zeitungsartikel)
• Kurzawa J, Schneider S, Buber J, Gleiter R, Clark T:
  Effect of through bond coupling and conformation on the photophysical properties of sigma-bridged systems comprising a vinylnaphthalene donor and a dicyanovinyl acceptor
  In: Physical Chemistry Chemical Physics 6 (2004), p. 3811-3823
  ISSN: 1463-9076
  DOI: 10.1039/b316157a
• Leypold C., Marian DT., Roman C., Schneider S., Schubert P., Scholz O., Hillen W., Clark T., Lanig H.:
  How does Mg2+ affect the binding of anhydrotetracycline in the TetR protein?
  In: Photochemical & Photobiological Sciences 3 (2004), p. 109-119
  ISSN: 1474-905X
  DOI: 10.1039/b303431n
• Trachta G, Schwarze B, Brehm G, Schneider S, Hennemann M, Clark T:
  Near-infrared Fourier transform surface-enhanced Raman scattering spectroscopy of 1,4-benzodiazepine drugs employing gold films over nanospheres
  In: Journal of Raman Spectroscopy 35 (2004), p. 368-383
  ISSN: 0377-0486
  DOI: 10.1002/jrs.1154
• Schürer G., Lanig H., Clark T.:
  Aeromonas proteolytica aminopeptidase: An investigation of the mode of action using a quantum mechanical/molecular mechanical approach
  In: Biochemistry 43 (2004), p. 5414-5427
  ISSN: 0006-2960
  DOI: 10.1021/bi0340191
• Winget P., Clark T.:
  Enthalpies of formation from B3LYP calculations
  In: Journal of Computational Chemistry 25 (2004), p. 725-733
  ISSN: 0192-8651
  DOI: 10.1002/jcc.10398
• Winget P., Clark T.:
  Where good methods go bad: Correcting systematic errors in current semiempirical methods.
  In: ACS National Meeting Book of Abstracts 227 (2004), p. U903-U903
  ISSN: 0065-7727
• van Eldik Rudi, Selcuki Cenk, Clark Tim:
  NO Binding to Cobalamin: Influence of the Metal Oxidation State
  In: Inorganic Chemistry (2004), p. 2828
  ISSN: 0020-1669
  DOI: 10.1021/ic0347945

2003

• Acar N, Kurzawa J, Fritz N, Stockmann A, Roman C, Schneider S, Clark T:
  Phenothiazine-pyrene dyads: Photoinduced charge separation and structural relaxation in the CT state
  In: Journal of Physical Chemistry A 107 (2003), p. 9530-9541
  ISSN: 1520-5215
  DOI: 10.1021/jp036250u
• Beierlein F., Lanig H., Schürer G., Horn A., Clark T.:
  Quantum mechanical/molecular mechanical (QM/MM) docking: an evaluation for known test systems
  In: Molecular Physics 101 (2003), p. 2469-2480
  ISSN: 0026-8976
  DOI: 10.1080/0026897031000092940
• Chen ZF, Jiao HJ, Seifert G, Horn AHC, Yu DK, Clark T, Thiel W, Schleyer PV:
  The structure and stability of Si-60 and Ge-60 cages: A computational study
  In: Journal of Computational Chemistry 24 (2003), p. 948-953
  ISSN: 0192-8651
  DOI: 10.1002/jcc.10266
• Boese R, Clark T, Gavezzotti A:
  Cocrystallization with acetylene. The 1 : 1 complex with benzene: Crystal growth, x-ray diffraction and molecular simulations
  In: Helvetica Chimica Acta 86 (2003), p. 1085-1100
  ISSN: 0018-019X
  DOI: 10.1002/hlca.200390095
• Clark T.:
  Editorial 2003
  In: Journal of Molecular Modeling 9 (2003), p. 1-1
  ISSN: 0948-5023
• Ehresmann B., Martin B., Horn A., Clark T.:
  Local molecular properties and their use in predicting reactivity
  In: Journal of Molecular Modeling 9 (2003), p. 342-347
  ISSN: 0948-5023
  DOI: 10.1007/s00894-003-0153-x
• Erras-Hanauer Hans, Mao Zong-Wan, Liehr Günter, Clark Tim, van Eldik Rudi:
  Structures of Carbonato and Bicarbonato Complexes of Bis(1,10-phenanthroline)Zinc(II): Experiment and Theory
  In: European Journal of Inorganic Chemistry (2003), p. 1562-1569
  ISSN: 1434-1948
  DOI: 10.1002/ejic.200390204
• Horn A., Clark T.:
  Does Metal Ion Complexation Make Radical Clocks Run Fast?
  In: Journal of the American Chemical Society (2003), p. 2809-2816
  ISSN: 0002-7863
  DOI: 10.1021/ja020954k
• Othersen O., Beierlein F., Lanig H., Clark T.:
  Conformations and tautomers of tetracycline
  In: Journal of Physical Chemistry B 107 (2003), p. 13743-13749
  ISSN: 1520-6106
  DOI: 10.1021/jp0364506
• Othersen O., Lanig H., Clark T.:
  Systematic surface scan of the most favorable interaction sites of magnesium ions with tetracycline
  In: Journal of Medicinal Chemistry 46 (2003), p. 5571-5574
  ISSN: 0022-2623
  DOI: 10.1021/jm034199c
• Winget P, Horn AHC, Selcuki C, Martin B, Clark T:
  AM1*parameters for phosphorus, sulfur and chlorine
  In: Journal of Molecular Modeling 9 (2003), p. 408-414
  ISSN: 0948-5023
  DOI: 10.1007/s00894-003-0156-7
• Winget P, Selcuki C, Horn AHC, Martin B, Clark T:
  Towards a ''next generation'' neglect of diatomic differential overlap based semiempirical molecular orbital technique
  In: Theoretical Chemistry Accounts 110 (2003), p. 254-266
  ISSN: 1432-881X
  DOI: 10.1007/s00214-003-0454-2
• van Eldik R., Clark T., Hanauer H.:
  Molecular orbital and DFT studies on water exchange mechanisms of metal ions
  In: Coordination Chemistry Reviews (2003), p. 233-253
  ISSN: 0010-8545
  DOI: 10.1016/S0010-8545(02)00296-5

2002

• Brustle M, Beck B, Schindler T, King W, Mitchell T, Clark T:
  Descriptors, physical properties, and drug-likeness
  In: Journal of Medicinal Chemistry 45 (2002), p. 3345-3355
  ISSN: 0022-2623
  DOI: 10.1021/jm011027b
• Nelsen SF, Reinhardt LA, Tran HQ, Clark T, Chen GF, Pappas RS, Williams F:
  Ionized bicyclo[2.2.2]oct-2-ene: A twisted olefinic radical cation showing vibronic coupling
  In: Chemistry - A European Journal 8 (2002), p. 1074-1081
  ISSN: 0947-6539
  DOI: 10.1002/1521-3765(20020301)8:53.0.CO;2-K
• Park JM, Tarakeshwar P, Kim KS, Clark T:
  Nature of the interaction of paramagnetic atoms (A=N-4,P-4,O-3,S-3) with pi systems and C-60: A theoretical investigation of A center dot center dot center dot C6H6 and endohedral fullerenes A@C-60
  In: Journal of Chemical Physics 116 (2002), p. 10684-10691
  ISSN: 0021-9606
  DOI: 10.1063/1.1479135
• Clark T., Binger P., Heinemann FW., Hennemann M., Pritzkow H., Toepffer C., Zenneck U.:
  Intramolecular Reactivity of Pi-Coordinated P-Heterocycles: How to Form Five-Membered Rings out of Phosphaalkynes
  In: Phosphorus Sulfur and Silicon and the Related Elements 177 (2002), p. 1523-1527
  ISSN: 1042-6507
  DOI: 10.1080/10426500212211
• Clark T., Bleisteiner B., Schneider S.:
  Excited state conformational dynamics of semiflexibly bridged electron donor-acceptor systems: a semiempirical CI-study including solvent effects
  In: Journal of Molecular Modeling 8 (2002), p. 87-94
  ISSN: 1610-2940
  DOI: 10.1007/s00894-002-0077-x
• Clark Tim, Hennemann Matthias, van Eldik Rudi, Meyerstein Dan:
  Solvation Largely Accounts for the Effect of N-Alkylation on the Properties of Nickel(II/I) and Chromium(III/II) Cyclam Complexes
  In: Inorganic Chemistry 11 (2002), p. 2927-2935
  ISSN: 0020-1669
  DOI: 10.1021/ic0113193
• Clark Tim, Toepffer Christian, Heinemann Frank Wilhelm, Hennemann Matthias, Kummer Susanne, Pritzkow Hans, Zenneck Ulrich:
  Ambiphilicity: A Characteristic Reactivity Principle of Pi-Bound Phosphorus Heterocycles
  In: Angewandte Chemie International Edition 41 (2002), p. 4047-4052
  ISSN: 1433-7851
  DOI: 10.1002/1521-3773(20021104)41:213.0.CO;2-4
• Clark T, Winget P, Selcuki C, Horn A, Martin B:
  Progress towards a "next generation" NDDO-based semiempirical technique.
  In: ACS National Meeting Book of Abstracts 224 (2002), p. U500-U500
  ISSN: 0065-7727
• Hennemann M., Clark T.:
  A QSPR-approach to the estimation of the pK(HB) of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors
  In: Journal of Molecular Modeling 8 (2002), p. 95-101
  ISSN: 0948-5023
  DOI: 10.1007/s00894-002-0075-z
• Stockmann A, Kurzawa J, Fritz N, Acar N, Schneider S, Daub J, Engl R, Clark T:
  Conformational control of photoinduced charge separation within phenothiazine-pyrene dyads
  In: Journal of Physical Chemistry A 106 (2002), p. 7958-7970
  ISSN: 1520-5215
  DOI: 10.1021/jp0142987
• Schürer G., Horn A., Gedeck P., Clark T.:
  The reaction mechanism of bovine lens leucine aminopeptidase
  In: Journal of Physical Chemistry B 106 (2002), p. 8815-8830
  ISSN: 1520-6106
  DOI: 10.1021/jp025575s