J. Stewart

发表

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Eamonn F. Healy, M. Dewar, E. Zoebisch, 1985 .

Optimization of parameters for semiempirical methods I. Method

J. Stewart, 1989 .

Location of transition states in reaction mechanisms

Eamonn F. Healy, M. Dewar, J. Stewart, 1984 .

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

J. Stewart, 2007, Journal of molecular modeling.

DEVELOPMENT AND USE OF QUANTUM MECHANICAL MOLECULAR MODELS. 76. AM1: A NEW GENERAL PURPOSE QUANTUM MECHANICAL MOLECULAR MODEL

Eamonn F. Healy, M. Dewar, E. Zoebisch, 1985 .

Application of the PM6 method to modeling proteins

James J. P. Stewart, J. Stewart, 2009, Journal of molecular modeling.

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

James J. P. Stewart, J. Stewart, 2012, Journal of Molecular Modeling.

Semiempirical Molecular Orbital Methods

J. Stewart, 2007 .

Optimization of parameters for semiempirical methods II. Applications

J. Stewart, 1989 .

Effects of isotopic substitution on the vibrational spectra of 2,4,6-trinitrotoluene

J. Stewart, W. R. Carper, 1987 .

Insights into colour-tuning of chlorophyll optical response in green plants.

Xavier Andrade, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira, 2015, Physical chemistry chemical physics : PCCP.

Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi

J. Stewart, 1991 .

Convergence of the many-body expansion of interaction potentials: From van der Waals to covalent and metallic systems

Peter Schwerdtfeger, Matthias Lein, James J.P. Stewart, 2007 .

Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements

James J P Stewart, J. Stewart, 2004, Journal of molecular modeling.

Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation

James J. P. Stewart, J. Stewart, 2004, Journal of molecular modeling.

Application of localized molecular orbitals to the solution of semiempirical self‐consistent field equations

James J. P. Stewart, J. Stewart, 1996 .

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials.

J. Stewart, R. O. Freire, G. Rocha, 2013, Journal of chemical theory and computation.

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.

MOPAC: A semiempirical molecular orbital program

James J. P. Stewart, J. Stewart, 1990, J. Comput. Aided Mol. Des..

MNDO calculations for compounds containing zinc

M. Dewar, J. Stewart, G. L. Grady, 1984 .

Ground states of molecules. Part 79. MNDO calculations for compounds containing lead

M. Dewar, J. Stewart, M. Holloway, 1985 .

Molecular orbital theory for the excited states of transition metal complexes

J. Stewart, D. Armstrong, P. Perkins, 1972 .

Tunneling dynamics of cyclobutadiene

K. Merz, M. Dewar, J. Stewart, 1984 .

Parameterization of Semiempirical MO Methods

J. Stewart, 2002 .

The band structures and magnetic properties of some transition-metal monophosphides I. Scandium phosphide

J. Stewart, P. Perkins, Ashok K. Marwaha, 1981 .

Calculation of hydrogen-bonding interactions between ions in room-temperature molten salts

J. Stewart, C. Dymek, 1989 .

Calculation of vibrational frequencies using molecular trajectories

J. Stewart, K. M. Dieter, 1988 .

An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin

J. Stewart, 2017, Journal of Molecular Modeling.

Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3

J. Stewart, D. B. Boyd, E. Wimmer, 1988 .

Revised MNDO Parameters for Silicon

Eamonn F. Healy, M. Dewar, J. Stewart, 1986 .

A theoretical investigation of Ziegler-type catalysis. Part I. Soluble catalyst systems

J. Stewart, D. Armstrong, P. Perkins, 1972 .

AutoMeKin2021: An open‐source program for automated reaction discovery

George L. Barnes, J. Stewart, P. G. Tahoces, 2021, J. Comput. Chem..

Calculation of the electronic structure of boranes by the self-consistent molecular orbital method. Part II. Highly symmetrical cage anions

J. Stewart, D. Armstrong, P. Perkins, 1973 .

Calculation of the nonlinear optical properties of molecules

James J. P. Stewart, Henry A. Kurtz, J. Stewart, 1990 .

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

Alfredo Mayall Simas, Ricardo Oliveira Freire, Gerd Bruno Rocha, 2006, J. Comput. Chem..

A theoretical study of the cytosine excimer state

J. Stewart, J. Alderfer, P. Callis, 1993 .

Use of Semiempirical Methods for Detecting Anomalies in Reported Enthalpies of Formation of Organic Compounds

J. Stewart, 2004 .

Mechanism of the Diels-Alder reaction: reactions of butadiene with ethylene and cyanoethylenes.

J. Stewart, S. Olivella, M J Dewar, 1986, Journal of the American Chemical Society.

Molecular structure and vibrational analysis of 2,4,6-trinitrotoluene and 2,4,6-trinitrotoluene-α-d3

C. P. Nash, J. Stewart, T. Nelson, 1989 .

Vibrational spectra of 2,4,6-trinitrotoluene and its isotopically substituted analogues

J. Stewart, W. R. Carper, S. Bosco, 1986 .

An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride

J. Stewart, P. Perkins, Ashok K. Marwaha, 1980 .

High-Throughput Calculations of Molecular Properties in the MedeA Environment: Accuracy of PM7 in Predicting Vibrational Frequencies, Ideal Gas Entropies, Heat Capacities, and Gibbs Free Energies of Organic Molecules

Philippe Ungerer, James J. P. Stewart, X. Rozanska, 2014 .

Fast semiempirical calculations

James J. P. Stewart, P. Császár, P. Pulay, 1982 .

An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry

J. Stewart, 2018, Journal of Molecular Modeling.

Application of the PM6 method to modeling the solid state

J. Stewart, 2008, Journal of molecular modeling.

A practical method for modeling solids using semiempirical methods

J. Stewart, 2000 .

Valencies and bond indices for the elements from hydrogen to chlorine

J. Stewart, D. Armstrong, P. Perkins, 1974 .

Bond indices and valency

James J. P. Stewart, David R. Armstrong, J. Stewart, 1973 .

Structure and electronic structure of polyacene

J. Stewart, M. Kertész, Y. S. Lee, 1989 .

Calculations of molecular vibrational frequencies using semiempirical methods

M. B. Coolidge, J. Stewart, J. Marlin, 1991 .

MNDO calculations for compounds containing mercury

K. Merz, M. Dewar, J. Stewart, 1985 .

Ground states of molecules. 67. MNDO Calculations for compounds containing iodine

James J. P. Stewart, Eamonn F. Healy, Michael J. S. Dewar, 1983 .

MNDOC: Modified Neglect of Diatomic Overlap

P. Weiner, M. Dewar, J. Stewart, 1981 .

A new procedure for calculating molecular polarizabilities; applications using MNDO

James J. P. Stewart, Michael J. S. Dewar, M. Dewar, 1984 .

MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory

Àngels González-Lafont, Donald G. Truhlar, Thanh N. Truong, 1993 .

Accuracy issues involved in modeling in vivo protein structures using PM7

James J. P. Stewart, J. Stewart, Sonja B. Braun-Sand, 2015, Proteins.

MOPAC Manual. A General Molecular Orbital Package. Fourth Edition.

J. Stewart, James J Stewart, 1987 .

A THEORETICAL STUDY OF THE CYTOSINE EXCIMER STATE: THE ROLE OF GEOMETRY OPTIMIZATION

J. Stewart, J. Alderfer, V. Danilov, 1994 .

On the new mechanism of mutations induced by UV-light. A theoretical study of the double-prolon phototautomerism in a model base pair of DNA

J. Stewart, J. Alderfer, V. Danilov, 1997 .

tsscds2018: A code for automated discovery of chemical reaction mechanisms and solving the kinetics

James J. P. Stewart, Aurelio Rodríguez, Roberto Rodríguez-Fernández, 2018, J. Comput. Chem..

Reply to “Comments on a comparison of AM1 with the recently developed PM3 method”

James J. P. Stewart, J. Stewart, 1990 .

Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase

J. Stewart, J. Naismith, N. Richards, 2023, Open Biology.

Calculation of the electronic structure of boranes by the self-consistent molecular orbital method. Part I. B10H14 and some neutral chloroboranes

J. Stewart, D. Armstrong, P. Perkins, 1971 .

Cluster model for solids

J. Stewart, P. Perkins, 1980 .

The band structure and magnetic properties of some transition-metal phosphides. II. V, Cr, and Mn monophosphides

J. Stewart, P. Perkins, Ashok K. Marwaha, 1981 .

THE BAND STRUCTURE AND MAGNETIC PROPERTIES OF SOME TRANSITION-METAL PHOSPHIDES. II. VANADIUM, CHROMIUM, AND MANGANESE MONOPHOSPHIDES

J. Stewart, P. Perkins, Ashok K. Marwaha, 1981 .

An approach to creating a more realistic working model from a protein data bank entry

James J. P. Stewart, J. Stewart, Sonja B. Braun-Sand, 2015, Journal of Molecular Modeling.

Semiempirical vibrational and electronic structures of C60 and C70

M. B. Coolidge, J. Stewart, 1991 .

MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants

B. C. Garrett, Gillian C. Lynch, J. Stewart, 1995 .

A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1

James J. P. Stewart, J. Stewart, 2016, Journal of Molecular Modeling.

MOPAC Manual. Sixth Edition. A General Molecular Orbital Package

J. Stewart, 1990 .

A dipole moment puzzle

J. Stewart, M. Baron, 2020 .

A global resource for computational chemistry

Henry S. Rzepa, Peter Murray-Rust, Yong Zhang, 2005, Journal of molecular modeling.

Symmetry groups for unit cells in solids

James J. P. Stewart, J. Stewart, 1998, J. Comput. Chem..

A comparison of X-ray and calculated structures of the enzyme MTH1

J. Stewart, P. Stenmark, M. Carter, 2016, Journal of Molecular Modeling.

Standards-based curation of a decade-old digital repository dataset of molecular information

Henry S Rzepa, Peter Murray-Rust, Matthew J Harvey, 2015, Journal of Cheminformatics.

X-Ray crystallographic and NMR evidence for a uniquely strong OH ⋯ N hydrogen bond in the solid state and solution

J. Stewart, H. Rzepa, P. Camilleri, 1989 .

Electrostatic Force

J. Stewart, V. Anisimov, 2019, Introduction to the Fast Multipole Method.

A semiempirical method optimized for modeling proteins

J. Stewart, Anna C. Stewart, 2023, Journal of Molecular Modeling.

The electronic structures of some tetrazaborolines and dimethyltetrazadieneirontricarbonyl

J. Stewart, D. Armstrong, P. Perkins, 1972 .

Hydrogen bonding studies of 2,4,6-trinitrotoluene

J. Stewart, W. R. Carper, S. Bosco, 1986 .

Semi‐empirical calculations of molecular trajectories: Method and applications to some simple molecular systems

J. Stewart, L. Burggraf, L. Davis, 1987 .

MNDO calculations of ions in chloroaluminate molten salts

J. Stewart, L. Davis, W. J. Lauderdale, 1985 .