Timothy Clark

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Social tipping points and Earth systems dynamics

Timothy Clark, R. A. Bentley, Eleanor J. Maddison, 2014, Front. Environ. Sci..

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..

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

Timothy Clark, Paul von Ragué Schleyer, Bernd Reindl, 1996, J. Comput. Chem..

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

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..

Proceedings of 10th Molecular Modelling Workshop Darmstadt, Germany, May 14 - 15, 1996 Preface and Abstracts

Timothy Clark, 1996 .

Continuous improvement on the free-throw line

Timothy Clark, Andrew Clark, 1997 .

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

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

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

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

Quantum Mechanics-Based Properties for 3D-QSAR

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

Open Annotation Data Model

Timothy Clark, Jane Hunter, Sebastian Hellmann, 2013 .

DARPA interest in diffractive sensors

Timothy Clark, Esko Jaska, 2007, SPIE Optical Engineering + Applications.

Quantum-mechanics-based molecular interaction fields for 3D-QSAR

Timothy Clark, Stefan Güssregen, Ahmed El Kerdawy, 2014, Journal of Cheminformatics.

Enthalpies of formation from B3LYP calculations

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

Re‐thinking potentials for knowledge flow

Timothy Clark, Robin Fincham, Andrew Sturdy, 2009 .

Propagation of Holes and Electrons in Metal-Organic Frameworks

Timothy Clark, Matthias Hennemann, Maximilian Kriebel, 2019, J. Chem. Inf. Model..

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..

Parameterization to NDDO-based polarizable force field

Timothy Clark, Stefan Güssregen, Matthias Hennemann, 2014, Journal of Cheminformatics.

Geospatial site suitability modeling for US department of defense humanitarian assistance projects

Timothy Clark, Rich Curran, 2013, ISCRAM.

Optical sensing data processing and management

Timothy Clark, 2009, Optical Engineering + Applications.

Methods and Tools to Enhance Rigor and Reproducibility of Biomedical Research

Halil Kilicoglu, Timothy Clark, Neil R. Smalheiser, 2018, AMIA.

Can we predict reactivity using MO calculations?

Timothy Clark, 1990, 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..

The structure and stability of Si60 and Ge60 cages: A computational study

Timothy Clark, Paul von Ragué Schleyer, Walter Thiel, 2003, J. Comput. Chem..

2D-dynamic representation of DNA sequences

Timothy Clark, Wieslaw Nowak, Piotr Waz, 2007 .

The FAIR Guiding Principles for scientific data management and stewardship (vol 15, 160018, 2016)

Timothy Clark, Luiz Olavo Bonino da Silva Santos, Alasdair J. G. Gray, 2019 .

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..

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier

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

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

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

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..

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..

Who Would Eat Such a Fish?

Timothy Clark, Timothy Clark, 2017 .

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..

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands

Timothy Clark, Francesco Luigi Gervasio, Noureldin Saleh, 2017, J. Chem. Inf. Model..

A preliminary investigation into the effect of select paper characteristics on dot gain in web offset lithography

Timothy Clark, 1978 .

Electronic publishing and the Web

Timothy Clark, Henryette Roth, 1996, WebNet.

Simulating charge transport in flexible systems

Timothy Clark, T. Clark, 2015 .

Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression

Bernd Beck, Timothy Clark, Christian Kramer, 2009, J. Chem. Inf. Model..

Big Data to Knowledge (BD2K) and the Application of Metadata

Timothy Clark, Cui Tao, Guoqian Jiang, 2017, AMIA.

Using experimental data from a balloon experiment to assess optical performance

Timothy Clark, Christopher A. Clarke, 2009, Optical Engineering + Applications.

Empirical force field and ab initio calculations on allyl cations

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

DSL Crosstalk Simulation and Calibration

Timothy Clark, 2012 .

Conformation-Dependent QSPR Models: logPOW

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

Deconstruction and Technology

Timothy Clark, 2000 .

Surface-Integral QSPR Models: Local Energy Properties

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

Mountain Braking Test Venue Study

Timothy Clark, Amandeep Singh, Kenneth D Norman, 2014 .

The importance of software citation

Timothy Clark, Daniel S. Katz, Martina Stockhause, 2020 .

Open Annotation Data Model: community draft

Timothy Clark, Sebastian Hellmann, Dan Brickley, 2013 .

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

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

Drug design strategies: computational techniques and applications

Timothy Clark, Lee Banting, 2012 .

Nanoporous Carbon Allotropes by Septupling Map Operations

Timothy Clark, Jr-Hung Lin, 2005, J. Chem. Inf. Model..

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

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

A Surface-Integral Model for Log POW

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

Effects of Varying Surface Inclines and Suit Pressure: Implications on Space Suit Design

Timothy Clark, Sudhakar Rajulu, Lauren Harvill, 2008 .

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

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

Improving Realism in Reduced Gravity Simulators

Timothy Clark, Sudhakar Rajulu, Matthew Cowley, 2010 .

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin

Timothy Clark, David C. Whitley, Noureldin Saleh, 2016, J. Chem. Inf. Model..

Calculations and simulations: an invaluable resource

Timothy Clark, 2016 .

Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution

Timothy Clark, Jonathan W. Essex, Jana Sopkova-de Oliveira Santos, 2017, J. Chem. Inf. Model..

Boundaries and knowledge flow

Timothy Clark, Robin Fincham, Andrew Sturdy, 2009 .

Polarization-induced σ-holes and hydrogen bonding

Timothy Clark, Kevin E. Riley, Matthias Hennemann, 2012, 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 .

AM1* parameters for vanadium and chromium

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

Descriptors, physical properties, and drug-likeness.

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

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

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

New Multicentre Point Charge Models for Molecular Electrostatic Potentials from Semiempirical M0-Calculations

Timothy Clark, Peter Gedeck, Alexander Alex, 2000 .

AM1* parameters for bromine and iodine

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

A Composite Model for hERG Blockade

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

Semiempirical Molecular Orbital Theory: Facts, Myths and Legends

Timothy Clark, T. Clark, 1993 .

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

Timothy Clark, Guntram Rauhut, Andreas Breindl, 1995 .

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.

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.

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

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

AM1* parameters for copper and zinc

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

AM1* parameters for cobalt and nickel

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

AM1* parameters for aluminum, silicon, titanium and zirconium

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

Biological communication via molecular surfaces

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

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

Andrew J. Chalk, Bernd Beck, Timothy Clark, 2001 .

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

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

ParaFrag—an approach for surface-based similarity comparison of molecular fragments

Timothy Clark, Harald Mauser, Arjen-Joachim Jakobi, 2008, Journal of molecular modeling.

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 .

Directional Noncovalent Interactions: Repulsion and Dispersion.

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

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 .

Local molecular properties and their use in predicting reactivity

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

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

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

Heats of sublimation of some cage hydrocarbons by a temperature scanning technique

Timothy Clark, M. Anthony McKervey, Trevor McO. Knox, 1975 .

The local electron affinity for non-minimal basis sets

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

Directional Weak Intermolecular Interactions: σ-Hole Bonding

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

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

Timothy Clark, Paul Winget, Bodo Martin, 2003 .

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

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

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

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

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

Timothy Clark, Thomas Steinke, Guntram Rauhut, 1993 .

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

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

Quo Vadis semiempirical MO-theory?

Timothy Clark, T. Clark, 2000 .

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

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

Correct electrostatic treatment of noncovalent interactions: the importance of polarization

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

The Inhibition of α-chymotrypsin predicted using theoretically derived molecular properties

Bernd Beck, Timothy Clark, Robert C. Glen, 1996 .

Chemical generation of excited-state radicals: succinimidoyl

Timothy Clark, 1979 .

Mathematical modeling and physical reality in noncovalent interactions

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

Halogen bonding: the σ-hole

Timothy Clark, Matthias Hennemann, Peter Politzer, 2007 .

AM1* parameters for manganese and iron

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