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

Journal of computational chemistry, 2018-09, Vol.39 (23), p.1922-1930

2018

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

Journal of molecular modeling, 2013-01, Vol.19 (1), p.1-32

Stewart, James J. P.

2013

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

Journal of molecular modeling, 2007-12, Vol.13 (12), p.1173-1213

Stewart, James J P

2007

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

Journal of chemical theory and computation, 2013-08, Vol.9 (8), p.3333-3341

2013

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Application of the PM6 method to modeling proteins

Journal of molecular modeling, 2009-07, Vol.15 (7), p.765-805

Stewart, James J. P.

2009

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A semiempirical method optimized for modeling proteins

Journal of molecular modeling, 2023-09, Vol.29 (9), p.284-284, Article 284

2023

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Application of the PM6 method to modeling the solid state

Journal of molecular modeling, 2008-06, Vol.14 (6), p.499-535

Stewart, James J. P.

2008

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

Open biology, 2023-01, Vol.13 (1), p.220287

2023

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

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (40), p.26599-26606

2015

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

Journal of molecular modeling, 2004-04, Vol.10 (2), p.155-164

Stewart, James J P

2004

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Introduction to the Fast Multipole Method: Topics in Computational Biophysics, Theory, and Implementation

1, 2020

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Accuracy issues involved in modeling in vivo protein structures using PM7

Proteins, structure, function, and bioinformatics, 2015-08, Vol.83 (8), p.1427-1435

2015

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AutoMeKin2021: An open‐source program for automated reaction discovery

Journal of computational chemistry, 2021-10, Vol.42 (28), p.2036-2048

2021

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

Journal of molecular modeling, 2019-01, Vol.25 (1), p.7-17, Article 7

Stewart, James J. P.

2019

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

Journal of computational chemistry, 2006-07, Vol.27 (10), p.1101-1111

2006

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

Journal of molecular modeling, 2017-05, Vol.23 (5), p.154-27, Article 154

Stewart, James J. P.

2017

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

Journal of molecular modeling, 2004-02, Vol.10 (1), p.6-12

Stewart, James J P

2004

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

Journal of molecular modeling, 2014-03, Vol.20 (3), p.2159-2159, Article 2159

2014

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

Journal of cheminformatics, 2015-08, Vol.7 (1), p.43-43, Article 43

2015

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

Journal of molecular modeling, 2016-11, Vol.22 (11), p.259-19, Article 259

Stewart, James J. P.

2016

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A dipole moment puzzle

Canadian journal of chemistry, 2020-10, Vol.98 (10), p.616-622

2020

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MOPAC: a semiempirical molecular orbital program

Journal of computer-aided molecular design, 1990-03, Vol.4 (1), p.1-103

STEWART, James J. P

1990

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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

Journal of chemical and engineering data, 2014-10, Vol.59 (10), p.3136-3143

2014

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

Journal of molecular modeling, 2016-07, Vol.22 (7), p.168-168, Article 168

2016

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

Journal of molecular modeling, 2015, Vol.21 (1), p.3-3, Article 3

2015

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

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

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

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

Application of the PM6 method to modeling proteins

A semiempirical method optimized for modeling proteins

Application of the PM6 method to modeling the solid state

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

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

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

Introduction to the Fast Multipole Method: Topics in Computational Biophysics, Theory, and Implementation

Accuracy issues involved in modeling in vivo protein structures using PM7

AutoMeKin2021: An open‐source program for automated reaction discovery

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

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

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

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

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

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

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

A dipole moment puzzle

MOPAC: a semiempirical molecular orbital program

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

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

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

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