T. Clark

发表

AM1* parameters for phosphorus, sulfur and chlorine

Anselm H. C. Horn, P. Winget, Cenk Selçuki, 2003, Journal of molecular modeling.

Nitrogen-containing polymers as potent ionogens for aqueous solutions of switchable ionic strength: application to separation of organic liquids and clay particles from water

T. Clark, P. Champagne, S. M. Mercer, 2012 .

Some Biological Applications of Semiempirical MO Theory

T. Clark, B. Beck, 2002 .

Halogen bonding: the σ-hole

Timothy Clark, Matthias Hennemann, Peter Politzer, 2007 .

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

Timothy Clark, Jayaraman Chandrasekhar, J. Chandrasekhar, 1983 .

Mathematical modeling and physical reality in noncovalent interactions

Timothy Clark, Peter Politzer, J. Murray, 2015, Journal of Molecular Modeling.

σ-Hole bonding: a physical interpretation.

J. Murray, P. Politzer, T. Clark, 2014, Topics in current chemistry.

σ-Holes, π-holes and electrostatically-driven interactions

Kevin E. Riley, J. Murray, P. Politzer, 2012, Journal of Molecular Modeling.

σ-hole bonding: molecules containing group VI atoms

J. Murray, P. Politzer, T. Clark, 2007 .

Terms and Conditions for self-archiving Article title : Correct Electrostatic Treatment of Non-Covalent Interactions : The Importance of Polarisation

J. Murray, P. Politzer, T. Clark, 2015 .

Formation of the Vilsmeier-Haack complex: the performance of different levels of theory

T. Clark, D. Kaufmann, Gül Altınbaş Özpınar, 2011, Journal of molecular modeling.

An improved generalized AMBER force field (GAFF) for urea

W. Peukert, T. Clark, Gül Altınbaş Özpınar, 2010, Journal of molecular modeling.

Homology Model Adjustment and Ligand Screening with a Pseudoreceptor of the Human Histamine H4 Receptor

G. Schneider, H. Stark, R. Seifert, 2009, ChemMedChem.

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?

T. Darwish, T. Clark, G. Ball, 2006, Angewandte Chemie.

CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory

Timothy Clark, Matthias Hennemann, Alexander Hillisch, 2009, ChemMedChem.

Identification of the Beer Component Hordenine as Food-Derived Dopamine D2 Receptor Agonist by Virtual Screening a 3D Compound Database

T. Clark, P. Gmeiner, M. Pischetsrieder, 2017, Scientific Reports.

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction.

Timothy Clark, Peter Politzer, J. Murray, 2010, Physical chemistry chemical physics : PCCP.

Directional Noncovalent Interactions: Repulsion and Dispersion.

Timothy Clark, Peter Politzer, Andreas Görling, 2013, Journal of chemical theory and computation.

Halogen bonding and other σ-hole interactions: a perspective.

Timothy Clark, Peter Politzer, J. Murray, 2013, Physical chemistry chemical physics : PCCP.

Descriptors, physical properties, and drug-likeness.

Bernd Beck, Timothy Clark, Torsten Schindler, 2002, Journal of medicinal chemistry.

A Consistent Dataset of Kinetic Solubilities for Early‐Phase Drug Discovery

T. Clark, B. Beck, C. Kramer, 2009, ChemMedChem.

Regression formulae for ab initio and density functional calculated chemical shifts

T. Clark, N. van Eikema Hommes, N. E. Eikema Hommes, 2005, Journal of molecular modeling.

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP

Bernd Beck, Timothy Clark, Andreas Breindl, 2000, J. Chem. Inf. Comput. Sci..

New Molecular Descriptors Relevant to Physical Properties

T. Clark, B. Ehresmann, M. Groot, 2003 .

Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets

Anselm H. C. Horn, T. Clark, 2007, Journal of molecular modeling.

A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges

R. Glen, T. Clark, B. Beck, 1995 .

The Important Role of Active Site Water in the Catalytic Mechanism of Human Carbonic Anhydrase II – A Semiempirical MO Approach to the Hydration of CO2†

K. Merz, T. Clark, M. Hartmann, 1998 .

Models of necessity

T. Clark, M. G. Hicks, 2020, Beilstein journal of organic chemistry.

EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations

T. Clark, Matthias Hennemann, 2014, Journal of Molecular Modeling.

The Role of Polarization in a Halogen Bond

J. Murray, P. Politzer, T. Clark, 2014 .

The Feynman dispersion correction for MNDO extended to F, Cl, Br and I

T. Clark, Matthias Hennemann, A. Hesselmann, 2019, Journal of Molecular Modeling.

Models of necessity

T. Clark, M. G. Hicks, 2020, Beilstein journal of organic chemistry.

DNA-Dye-Conjugates: Conformations and Spectra of Fluorescence Probes

Dmitry I. Sharapa, T. Clark, Frank R. Beierlein, 2016, PloS one.

Sodium effect on self-organization of amphiphilic carboxylates: formation of structured micelles and superlattices.

T. Clark, B. Schade, C. Böttcher, 2010, Chemistry.

Explicit Inclusion of Polarizing Electric Fields in σ- and π-Hole Interactions.

J. Murray, P. Politzer, T. Clark, 2019, The journal of physical chemistry. A.

Ab initio calculations on electron-transfer catalysis by metal ions

T. Clark, 1996 .

Transition structures for additions of lithium hydride and methyllithium to ethylene and acetylene

K. Houk, P. Schleyer, T. Clark, 1985 .

A ring-opening metathesis polymerization route to alkaline anion exchange membranes: development of hydroxide-conducting thin films from an ammonium-functionalized monomer.

Paul F. Mutolo, H. Abruña, T. Clark, 2009, Journal of the American Chemical Society.

A QSPR-Approach to the Estimation of the pKHB of Six-Membered Nitrogen-Heterocycles using Quantum Mechanically Derived Descriptors

Timothy Clark, Matthias Hennemann, T. Clark, 2002, Journal of molecular modeling.

Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties.

T. Clark, D. Guldi, Matthias Hennemann, 2019, The journal of physical chemistry. A.

New Types of Descriptors and Models in QSAR/QSPR

T. Clark, C. Kramer, 2012 .

Predictive Modeling of Molecular Properties: Can We Go beyond Interpretation?

T. Clark, 2011 .

Role of Polarization in Halogen Bonds

J. Murray, P. Politzer, T. Clark, 2014 .

Enhanced 3D‐Databases: A Fully Electrostatic Database of AM1‐Optimized Structures.

Bernd Beck, Timothy Clark, John E. Carpenter, 1999 .

MNDO-like Semiempirical Molecular Orbital Theory and its application to large Systems

Timothy Clark, James J. P. Stewart, J. Stewart, 2011 .

Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes

J. Stewart, T. Clark, Matthias Hennemann, 2014, Journal of Molecular Modeling.

Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO‐based methods

G. Schürer, T. Clark, P. Gedeck, 1999 .

Empirical force-field and ab initio calculations on delocalized open chain cations

Timothy Clark, Paul von Ragué Schleyer, Bernd Reindl, 1997, J. Comput. Chem..

Tautomers and reference 3D-structures: the orphans of in silico drug design

Timothy Clark, T. Clark, 2010, J. Comput. Aided Mol. Des..

Statistical properties of spectra of chloronaphthalenes

T. Puzyn, T. Clark, W. Nowak, 2013, Journal of Mathematical Chemistry.

Modern Molecular Mechanics and ab Initio Calculations on Benzylic and Cyclic Delocalized Cations

P. Schleyer, T. Clark, B. Reindl, 1998 .

A Composite Model for hERG Blockade

Bernd Beck, Timothy Clark, Christian Kramer, 2008, ChemMedChem.

AM1* parameters for cobalt and nickel

Timothy Clark, T. Clark, Hakan Kayi, 2010, Journal of molecular modeling.

Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant

J. Murray, P. Politzer, A. Toro‐Labbé, 2009, Journal of molecular modeling.

Unprecedented triphosphinine iron interactions: Intramolecular electron transfer, reactivity round a corner, and a low-activated ring element exchange reaction

T. Clark, Matthias Hennemann, F. Heinemann, 2010 .

Why do cationic hydridoiridium(III) complexes with beta-aminophosphane ligands favour the transfer hydrogenation of ketones over the direct "H2-hydrogenation"?--A computational approach.

T. Clark, L. Dahlenburg, R. Puchta, 2008, Chemistry.

A natural bond orbital analysis of the bonding in solvated electrons within a localised electron model

T. Clark, A. E. Reed, 1988 .

Dendronizing and metalating trans-2 C60 tetraaryl porphyrins--a versatile approach toward water-soluble donor-acceptor conjugates.

T. Clark, A. Hirsch, D. Guldi, 2010, Chemistry.

Homogeneous catalytic dehydrocoupling/dehydrogenation of amine-borane adducts by early transition metal, group 4 metallocene complexes.

C. A. Russell, T. Clark, I. Manners, 2010, Journal of the American Chemical Society.

Transition metal-catalyzed dehydrocoupling of group 13-group 15 Lewis acid–base adducts

T. Clark, I. Manners, 2007 .

Chemistry of Convex versus Concave Carbon: The Reactive Exterior and the Inert Interior of C60

T. Clark, A. Hirsch, H. Mauser, 1997 .

Odd-electron .sigma. bonds

T. Clark, 1988 .

Thermochemistry of bridged-ring substances. Enthalpies of formation of some diamondoid hydrocarbons and of perhydroquinacene. Comparisons with data from empirical force field calculations

T. Clark, J. Rooney, M. Mckervey, 1979 .

The hpCADD NDDO Hamiltonian: Parametrization

G. Hessler, T. Clark, Matthias Hennemann, 2017, J. Chem. Inf. Model..

Homogeneous catalytic dehydrogenation/dehydrocoupling of amine-borane adducts by the Rh(I) Wilkinson's complex analogue RhCl(PHCy2)3 (Cy = cyclohexyl).

T. Clark, I. Manners, Matthew E. Sloan, 2009, Inorganic chemistry.

Poisoning of heterogeneous, late transition metal dehydrocoupling catalysts by boranes and other group 13 hydrides.

Zhenghong Lu, T. Clark, I. Manners, 2005, Journal of the American Chemical Society.

Solvent Processable Tetraalkylammonium-Functionalized Polyethylene for Use as an Alkaline Anion Exchange Membrane

Paul F. Mutolo, H. Abruña, T. Clark, 2010 .

Near‐infrared Fourier transform surface‐enhanced Raman scattering spectroscopy of 1,4‐benzodiazepine drugs employing gold films over nanospheres

S. Schneider, T. Clark, Matthias Hennemann, 2004 .

A theoretical evaluation of the synergetic capto-dative stabilisation of free radicals

P. Schleyer, T. Clark, D. Crans, 1980 .

Chemical Modeling of the TMA–CO2–H2O System: A Draw Solution in Forward Osmosis for Process Water Recovery

D. Peng, T. Clark, G. Kolliopoulos, 2017 .

Effectively hypervalent molecules. 2. Lithium carbide (CLi5), lithium carbide (CLi6), and the related effectively hypervalent first row molecules, CLi5-nHn and CLi6-nHn

J. Pople, P. Schleyer, T. Clark, 1983 .

P6 Manganocene and P3 Cymantrene: Consequences of the Inclusion of Phosphorus Atoms in Mn-Coordinated Cyclopentadienyl Ligands

M. Zeller, T. Clark, Matthias Hennemann, 2000 .

Conformational preferences of 34 valence electron A2X4 molecules: An ab initio Study of B2F4, B2Cl4, N2O4, and C2O 42−

T. Clark, P. von Ragué Schleyer, 1981 .

Stabilization of methyl anions by first row substituents

P. Schleyer, T. Clark, Körner Heinrich, 1980 .

Isomeric structures of the carbenoid, CHF2Li

P. Schleyer, T. Clark, 1979 .

Hydroboration; An ab initio study of the reaction of BH3 with ethylene

P. Schleyer, T. Clark, 1978 .

Ab initio structures of allyllithium

J. Pople, P. Schleyer, T. Clark, 1978 .

Representing and Comparing Molecules using Spherica l Harmonic Expansions

T. Clark, B. Beck, Torsten Schindler, 2004 .

Electron transfer within 2,7-dinitronaphthalene radical anion.

T. Clark, J. P. Telo, S. Nelsen, 2004, Journal of the American Chemical Society.

The mechanism of directed second lithiations: detection of short proton-lithium separations by 6Li-1H HOESY (2D-heteronuclear Overhauser spectroscopy)

T. Clark, W. Bauer, P. V. Schleyer, 1987 .

The Metallation-Elimination Reaction, II. Monocyclic Anions and Polyanions

P. Schleyer, T. Clark, Thomas Friedl, 1983 .

o-Iodoxybenzoic acid (IBX): pKa and proton-affinity analysis.

T. Clark, Craig M. Williams, M. Gallen, 2006, Angewandte Chemie.

Local molecular properties and their use in predicting reactivity

Timothy Clark, Bodo Martin, Anselm H. C. Horn, 2003, Journal of molecular modeling.

Correct electrostatic treatment of noncovalent interactions: the importance of polarization

Timothy Clark, Peter Politzer, J. Murray, 2015 .

Multiply bonded metal(II) acetate (rhodium, ruthenium, and molybdenum) complexes with the trans-1,2-bis(N-methylimidazol-2-yl)ethylene ligand.

Pavlo O. Dral, T. Clark, N. Burzlaff, 2014, Inorganic chemistry.

Three‐Electron bonds. II. SS and SCL three‐electron bonds

T. Clark, 1982 .

Three electron bonds. I. The H2SSH 2+ radical cation

T. Clark, 1981 .

Catalysis of ethylene dimerization by complexation with metal radical cations: an ab initio study

A. Alex, T. Clark, 1992 .

Allylborane and its isomers. An ab initio study of the C3BH7 potential energy surface, the barrier to 1,3-shifts in allylboranes, and nonclassical boracyclobutane, cyclopropylborane, and vinylborane structures

P. Schleyer, T. Clark, M. Buehl, 1991 .

Remarkable structures of C2B2H4 isomers

P. Schleyer, T. Clark, K. Krogh-Jespersen, 1985 .

Effects of boron substituents in borirenes, boriranes, and boranes. The energies of B−X bonds

A. Kos, P. Schleyer, T. Clark, 1985 .

The nature of the counterion in butyllithium/potassium t-alkoxide reaction mixtures: An ESR study

A. G. Davies, P. Schleyer, T. Clark, 1984 .

Structures and stabilities of α-hetero-substituted organolithium and organosodium compounds. Energetic unimportance of d-orbital effects

D. Arad, A. Kos, P. Schleyer, 1984 .

Rhodium-catalyzed dehydrocoupling of fluorinated phosphine-borane adducts: synthesis, characterization, and properties of cyclic and polymeric phosphinoboranes with electron-withdrawing substituents at phosphorus.

T. Clark, I. Manners, A. Lough, 2005, Chemistry.

Transition structure for the reaction of a carbenoid, (fluoromethyl)lithium, with ethylene

K. Houk, P. Schleyer, T. Clark, 1983 .

Rotational barriers of 1,1'-binaphthyls: a computational study

P. Schleyer, T. Clark, M. Kranz, 1993 .

Empirical force field and ab initio calculations on allyl cations

Timothy Clark, Bernd Reindl, Paul von Ragué Schleyer, 1997, J. Comput. Chem..

Homogeneous, titanocene-catalyzed dehydrocoupling of amine-borane adducts.

C. A. Russell, T. Clark, I. Manners, 2006, Journal of the American Chemical Society.

Transition-metal-catalyzed dehydrocoupling: a convenient route to bonds between main-group elements.

T. Clark, I. Manners, Kajin Lee, 2006, Chemistry.

Radical addition to alkene–metal cation complexes

T. Clark, 1986 .

A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

W. Peukert, T. Clark, Frank R. Beierlein, 2012, Journal of Molecular Modeling.

Rock around the Ring: An Experimental and Theoretical Study of the Molecular Dynamics of Stannyltriphospholes with Chiral Tin Substituents

M. Hofmann, T. Clark, F. Heinemann, 2008 .

The effect of a complexed lithium cation on a norcarane-based radical clock.

T. Clark, Matthias Hennemann, C. M. Jäger, 2009, Chemistry.

Structure of a “Y‐Conjugated” Dilithium Salt of an α,α′‐Keto Dianion: 1,3‐Dilithiodibenzyl Ketone‐(Me2NCH2CH2NMe2)2

P. Schleyer, T. Clark, H. Dietrich, 1984 .

Y-Conjugated dianions: a comparison between the 1,1-dibenzylethylene and diphenylacetone-derived dianions

P. Schleyer, T. Clark, D. Wilhelm, 1984 .

Notizen: Das Tribenzylidenmethan‐Dianion

P. Schleyer, T. Clark, G. Boche, 1983 .

The stereochemistry of the dibenzylidene-ethylene dianion

P. Schleyer, T. Clark, D. Wilhelm, 1983 .

Y vs. cyclic delocalization in small ring dications and dianions: The dominance of charge repulsion over Huckel aromaticity

P. Schleyer, T. Clark, D. Wilhelm, 1982 .

Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study

A. Kos, P. Schleyer, T. Clark, 1980 .

Facile conversion of chloromethylated polystyrene to the lithium or potassium derivatives

T. Clark, B. Brix, 1988 .

Double lithium bridging: The structure of 1,4-dilithio-1,4-diphenyl-cis-2-butene

P. Schleyer, T. Clark, H. Dietrich, 1985 .

Dimerization energies of lithium compounds with first-row substituents

P. Schleyer, T. Clark, Elmar Kaufmann, 1984 .

The carbenoid, CCl3Li, eschews tetrahedral structures

P. Schleyer, T. Clark, 1979 .

The relationship between the energies of carbanions, R–, and their lithiated counterparts, RLi. An ab initio study

J. Chandrasekhar, A. Kos, P. Schleyer, 1981 .

1,2‐Dilithioethylene Isomers and Their Mechanisms of Interconversion: an Ab Initio Study

J. Pople, A. Kos, P. Schleyer, 1986 .

β-Substituted cyclopropyl radicals

A. Kos, P. Schleyer, T. Clark, 1983 .

Reactions of polyanions derived from alkylbenzenes

A. G. Davies, P. Schleyer, T. Clark, 1984 .

Carbon–metal bond homolysis in 1,2-dimetallo-organic compounds

A. G. Davies, T. Clark, J. L. Courtneidge, 1983 .

Radical anion reactions in n-butyl-lithium–potassium t-pentyl oxide mixtures

P. Schleyer, T. Clark, D. Wilhelm, 1983 .

Synthesis and dehydrocoupling reactivity of iron and ruthenium phosphine-borane complexes.

T. Clark, I. Manners, A. Lough, 2008, Dalton transactions.

Mechanism of hydroboration in ether solvents. A model ab initio study

P. Schleyer, T. Clark, D. Wilhelm, 1983 .

White phosphorus as a ligand for the coinage metals.

C. A. Russell, Laura C. Forfar, T. Clark, 2012, Chemical Communications.

Anionic ring-opening polymerization of a strained phosphirene: a route to polyvinylenephosphines.

K. Lammertsma, T. Clark, I. Manners, 2006, Chemical communications.

Why are dimethyl sulfoxide and dimethyl sulfone such good solvents?

J. Murray, P. Politzer, T. Clark, 2008, Journal of molecular modeling.

The formation of endo-complexes between calixarenes and amines—a reinvestigation

T. Clark, W. Bauer, R. Puchta, 2006, Journal of molecular modeling.

Formation of a dimeric sulfito-bridged imidotin cubane by oxidation of (SnNBut)4 with SO2

T. Clark, M. Parvez, G. Schatte, 2003 .

Allyllithium, allylsodium, and allylmagnesium hydride: geometries and bonding: a comparative ab initio study

Timothy Clark, Paul von Ragué Schleyer, P. Schleyer, 1983 .

Theoretical study of the carbenoid CH2FLi: Structures and energies of the stable configurations and transition states

B. Luke, J. Pople, P. Schleyer, 1983 .

1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes

Pavlo O. Dral, T. Clark, S. Maier, 2018 .

Azaborines: an ab initio study

T. Clark, M. Kranz, 1992 .

Structures and energies of the lithium, sodium, and magnesium derivatives of the anions CH2CN− and CH2NC−. Solvation and aggregation of the lithium species

A. Kos, P. Schleyer, T. Clark, 1986 .

Substituent effects on the geometries and energies of cyclopropanes and the corresponding 2-propyl derivatives

P. Schleyer, T. Clark, Günther W. Spitznagel, 1984 .

Matrix interactions for radical cations: Theoretical and experimental results for the trichlorofluoromethane matrix illustrated by 19F coupling for Me2Se+ radical cations

T. Clark, M. Symons, A. Hasegawa, 1985 .

The σ-hole revisited.

J. Murray, P. Politzer, T. Clark, 2017, Physical chemistry chemical physics : PCCP.

THE QUADRICYCLANE TO NORBORNADIENE RADICAL CATION REARRANGEMENT : AN AB INITIO AND DENSITY FUNCTIONAL STUDY

Timothy Clark, Claire Vallance, Björn O. Roos, 1997 .

Empirical force‐field and ab initio calculations on delocalized open chain cations

T. Clark, B. Reindl, P. Schleyer, 1997 .

A new method for empirical force field calculations on localized and delocalized carbocations

P. Schleyer, T. Clark, B. Reindl, 1996, J. Comput. Chem..

A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methods

Timothy Clark, Thomas Steinke, Guntram Rauhut, 1993 .

1,3,5-Trichloro-1λ6,2,4,6-thiatriazin-1-one

T. Clark, I. Manners, A. Lough, 2004 .

Polarization-induced σ-holes and hydrogen bonding

Timothy Clark, Kevin E. Riley, Matthias Hennemann, 2012, Journal of Molecular Modeling.

Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase

Timothy Clark, Andreas Ritter von Onciul, T. Clark, 1993, J. Comput. Chem..

Pre-melting transitions in caged hydrocarbons, a general theory of disorder in plastic crystals

T. Clark, J. Rooney, M. Mckervey, 1974 .

Diamantane derivatives, a new series of plasticlaly crystalline compounds. The strain energy of diamantane

T. Clark, J. Rooney, M. Mckervey, 1972 .

Highly efficient colloidal cobalt- and rhodium-catalyzed hydrolysis of H3N.BH3 in air.

T. Clark, I. Manners, G. Whittell, 2007, Inorganic chemistry.

Tunable high performance cross-linked alkaline anion exchange membranes for fuel cell applications.

Paul F. Mutolo, H. Abruña, T. Clark, 2010, Journal of the American Chemical Society.

Odd-Electron Bonds.

T. Clark, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Tautomeric Equilibria of Nucleobases in the Hachimoji Expanded Genetic Alphabet.

S. Benner, N. Richards, T. Clark, 2020, Journal of chemical theory and computation.

Stabilization of methyl anions by first‐row substituents. The superiority of diffuse function‐augmented basis sets for anion calculations

J. Chandrasekhar, P. Schleyer, T. Clark, 1982 .

Alternative mechanisms for cyanide anion exchange with acetonitrile

J. Chandrasekhar, P. Schleyer, T. Clark, 1981 .

Semiempirical Molecular Orbital Theory: Facts, Myths and Legends

Timothy Clark, T. Clark, 1993 .

Stabilization of methyl cations by second row substituents

P. Schleyer, T. Clark, 1979 .

The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials

Bernd Beck, Timothy Clark, Guntram Rauhut, 1994, J. Comput. Chem..

Experimental determination of the gas phase proton affinities of the conjugate base anions of 2-iodoxybenzoic acid (IBX) and 2-iodosobenzoic acid (IBA).

T. Clark, Craig M. Williams, R. O'hair, 2008, Organic & biomolecular chemistry.

On the stability of trimethylenemethane dications

P. Schleyer, T. Clark, H. Schaller, 1984 .

An authentic ortho-quinodimethane radical anion

P. Schleyer, M. Lorenz, T. Clark, 1992 .

Condensed-phase radical anions

T. Clark, 1984 .

Biological communication via molecular surfaces

Timothy Clark, Kendall G. Byler, T. Clark, 2006 .

Quantum Mechanics-Based Properties for 3D-QSAR

Timothy Clark, Stefan Güssregen, Ahmed El Kerdawy, 2013, J. Chem. Inf. Model..

Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study†

T. Clark, H. Lanig, N. Burzlaff, 2012 .

Electron-transfer reactions : AM1 and ab initio studies on self-exchange in p-diaminobenzene systems

T. Clark, G. Rauhut, 1993 .

Electrostatic catalysis of oxidation reactions by metal cations: an ab initio study

Timothy Clark, T. Clark, Heinz Hofmann, 1991 .

Polaron migration in doped polysilanes: am i calculations on the radical cation Si17(CH3)36+

T. Clark, W. Roth, M. Gröppel, 1995 .

Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets

Anselm H. C. Horn, T. Clark, Jr-Hung Lin, 2005 .

Molecular orbital studies of electron-transfer reactions

T. Clark, G. Rauhut, 1994 .

The solvent effect on the electronic nature of 1,3-dipoles: an ab initio SCRF study

T. Steinke, T. Clark, Elke Haensele, 1989 .

Additive NDDO-based atomic polarizability model

Bodo Martin, T. Clark, P. Gedeck, 2000 .

Ab initio localized electron calculations on solvated electron structures

T. Clark, G. Illing, 1987 .

Calorimetric evaluation of enthalpies of formation of some bridged-ring hydrocarbons. Comparison with data from empirical force field calculations

T. Clark, J. Rooney, M. Mckervey, 1975 .

Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths

Timothy Clark, Christofer S. Tautermann, Ahmed El Kerdawy, 2013, J. Chem. Inf. Model..

AM1* parameters for bromine and iodine

Timothy Clark, T. Clark, Hakan Kayi, 2009, Journal of molecular modeling.

AM1* parameters for copper and zinc

Timothy Clark, T. Clark, Hakan Kayi, 2007, Journal of molecular modeling.

The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations

A. Alex, T. Clark, Elke Hänsele, 2006, Journal of molecular modeling.

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997, J. Comput. Chem..

Heat capacity and thermodynamic properties of diamantane from 5 to 540 K

T. Clark, E. Westrum, M. Mckervey, 1978 .

Dispersion treatment for NDDO‐based semiempirical MO techniques

Bodo Martin, T. Clark, 2006 .

Precise control of intramolecular charge-transport: the interplay of distance and conformational effects.

J. Moser, T. Clark, D. Guldi, 2013, Chemistry.

Neighboring group stabilization by σ-holes

T. Clark, Craig M. Williams, R. O'hair, 2010, Journal of molecular modeling.

Universal Activation Index for Class A GPCRs

David Wifling, Passainte Ibrahim, Timothy Clark, 2019, J. Chem. Inf. Model..

Quo Vadis semiempirical MO-theory?

Timothy Clark, T. Clark, 2000 .

The methylenecycloheptatrienyl dianion

P. Schleyer, T. Clark, 1977 .

NDDO-based CI methods for the prediction of electronic spectra and sum-over-states molecular hyperpolarization

J. Chandrasekhar, T. Clark, 1993 .

On the Enhanced Stability of the Guanine−Cytosine Base-Pair Radical Cation

T. Clark, M. Hutter, 1996 .

THE DIPHOSPHINE RADICAL CATION (P2H4+.CNTDOT.)

T. Clark, 1985 .

Measurement of the Rotational Barrier of a Tetraalkylhydrazine Radical Cation

T. Clark, Dennis H. Evans, S. Nelsen, 1983 .

OPTICAL-ABSORPTION SPECTRA OF TETRAALKYL OLEFIN CATION RADICALS

T. Clark, H. Wynberg, S. Nelsen, 1987 .

Directional Weak Intermolecular Interactions: σ-Hole Bonding

Timothy Clark, Kevin E. Riley, Peter Politzer, 2010 .

EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions

B. Meyer, T. Clark, Matthias Hennemann, 2015, Journal of Molecular Modeling.

The local electron affinity for non-minimal basis sets

Timothy Clark, T. Clark, 2010, Journal of molecular modeling.

MO‐Studies of enzyme reaction mechanisms. I. Model molecular orbital study of the cleavage of peptides by carboxypeptidase A

A. Alex, T. Clark, 1992 .

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

Timothy Clark, Stefan Güssregen, Gerhard Hessler, 2012, J. Chem. Inf. Model..

Enthalpies of formation from B3LYP calculations

Timothy Clark, Paul Winget, P. Winget, 2004, J. Comput. Chem..

AM1* parameters for aluminum, silicon, titanium and zirconium

Timothy Clark, Paul Winget, P. Winget, 2005, Journal of molecular modeling.

Order–disorder transitions in substituted adamantanes

T. Clark, M. Mckervey, H. Mackle, 1977 .

Towards a ‘‘next generation’’ neglect of diatomic differential overlap based semiempirical molecular orbital technique

Timothy Clark, Paul Winget, Bodo Martin, 2003 .

Intramolecular Reactivity of π-Coordinated P-Heterocycles: How to Form Five-Membered Rings out of Phosphaalkynes

T. Clark, Matthias Hennemann, F. Heinemann, 2002 .

QSAR studies using the parashift system

M G Ford, D C Whitley, D. Livingstone, 2008, SAR and QSAR in environmental research.

An analytical, variable resolution, complete description of static molecules and their intermolecular binding properties.

Timothy Clark, T. Clark, Jr-Hung Lin, 2005, Journal of chemical information and modeling.

The structures of the carbenoid CH2FLi: ab initio MO calculations

P. Schleyer, T. Clark, 1979 .

(CH2LiF)2: the effect of dimerization on the structure and dissociation energy of carbenoids

P. Schleyer, T. Clark, Elmar Kaufmann, 1982 .

Proposal for the mechanism of inversion of alkyl-lithiums

J. Pople, P. Schleyer, T. Clark, 1978 .

1,5-Dilithiated arenes: double metal bridging verified by three X-ray structures and MNDO calculations

A. Kos, P. Schleyer, T. Clark, 1993 .

Simulating charge transport in flexible systems

Timothy Clark, T. Clark, 2015 .

EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

Johannes T. Margraf, T. Clark, Matthias Hennemann, 2020, Journal of Molecular Modeling.

In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors

Timothy Clark, Andreas H. Göller, Matthias Hennemann, 2006, J. Chem. Inf. Model..

New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them

Timothy Clark, Alexander Alex, Marcel J. de Groot, 2004, J. Chem. Inf. Model..

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure

A. Chalk, T. Clark, B. Beck, 2001, J. Chem. Inf. Comput. Sci..

A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation

Andrew J. Chalk, Bernd Beck, Timothy Clark, 2001, J. Chem. Inf. Comput. Sci..

Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures

Bernd Beck, Timothy Clark, John E. Carpenter, 1998, J. Chem. Inf. Comput. Sci..

Transition metal-catalyzed dissociation of phosphine-gallane adducts: isolation of mechanistic model complexes and heterogeneous catalyst poisoning studies.

Zhenghong Lu, T. Clark, I. Manners, 2007, Inorganic Chemistry.

A Combined Semiempirical MO/Neural Net Technique for Estimating 13C Chemical Shifts

Timothy Clark, Guntram Rauhut, Andreas Breindl, 1995 .

Multicenter point charge model for high‐quality molecular electrostatic potentials from AM1 calculations

Timothy Clark, Guntram Rauhut, T. Clark, 1993, J. Comput. Chem..

Structures of α-lithiomethanol and α-lithiomethylamine; and an ab initio study

K. Houk, P. Schleyer, T. Clark, 1981 .

Cubane Complexes with Two (or More) Group 14−Group 16 Double Bonds: Synthesis and X‐ray Structures of Sn4Se2(NtBu)4 and Ge4Se3(NtBu)4

T. Clark, M. Parvez, G. Schatte, 2003 .

The ab initio Calculation of the Structure of 1,3‐Dilithioacetone

A. Kos, P. Schleyer, T. Clark, 1984 .

Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties

Timothy Clark, Ahmed El Kerdawy, Christian R. Wick, 2012, J. Chem. Inf. Model..

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction.

J. Murray, P. Politzer, T. Clark, 2010, Physical chemistry chemical physics : PCCP.

An ab initio and density functional theory study of radical-clock reactions.

T. Clark, Matthias Hennemann, C. M. Jäger, 2008, The Journal of organic chemistry.

A ring-opening metathesis polymerization route to alkaline anion exchange membranes: development of hydroxide-conducting thin films from an ammonium-functionalized monomer.

H. Abruña, T. Clark, G. Coates, 2009, Journal of the American Chemical Society.

Structures of Carbonato and Bicarbonato Complexes of Bis(1,10‐phenanthroline)Zinc(II): Experiment and Theory

T. Clark, Z. Mao, R. Eldik, 2003 .

AM1* parameters for palladium and silver

T. Clark, H. Kayı, 2011, Journal of molecular modeling.

AM1* parameters for manganese and iron

Timothy Clark, T. Clark, Hakan Kayi, 2010, Journal of molecular modeling.

AM1* parameters for vanadium and chromium

Timothy Clark, T. Clark, Hakan Kayi, 2009, Journal of molecular modeling.

Surface-Integral QSPR Models: Local Energy Properties

Timothy Clark, Marcel J. de Groot, Bernd Ehresmann, 2005, J. Chem. Inf. Model..

On the nature of the “cycloheptatrienyl trianion”: The decisive importance of counterion stabilization in polymetallated “carbanion” systems

P. Schleyer, T. Clark, D. Wilhelm, 1985 .

VESPA: A new, fast approach to electrostatic potential‐derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

Conformation-Dependent QSPR Models: logPOW

Timothy Clark, Christian Kramer, Brian Hudson, 2011, J. Chem. Inf. Model..

Thermochromic and solvatochromic properties of Lindqvist polyoxometalates.

Johannes T. Margraf, J. T. Margraf, T. Clark, 2015, Chemical communications.

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier

Bernd Beck, Timothy Clark, Christian Kramer, 2010, J. Chem. Inf. Model..

Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

1,3-Hydrogen shifts in olefin radical cations: an ab initio study

T. Clark, 1987 .

Thermochemistry of bridged-ring substances. Enthalpies of formation of diamantan-1-, -3-, and -4-ol and of diamantanone

T. Clark, M. Mckervey, H. Mackle, 1981 .