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Efficient and Accurate Fragmentation Methods

Accounts of chemical research, 2014-09, Vol.47 (9), p.2786-2794

2014

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The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7752-7764

2012

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Fully Integrated Effective Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2013-05, Vol.9 (5), p.2235-2249

2013

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Ab initio investigation of the aqueous solvation of the nitrate ion

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.2727-2734

2015

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Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Chemical reviews, 2012-01, Vol.112 (1), p.632-672

2012

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Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.75-79

2012

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Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-09, Vol.113 (37), p.10040-10049

2009

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Open-Shell Formulation of the Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.1-5

2010

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Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (8), p.1797-1807

2017

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Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (18), p.2911-2919

2016

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Accurate Methods for Large Molecular Systems

The journal of physical chemistry. B, 2009-07, Vol.113 (29), p.9646-9663

2009

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Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7443-7454

2018

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Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1423-1435

2016

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Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling

The journal of physical chemistry. B, 2014-12, Vol.118 (49), p.14382-14387

2014

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Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (20), p.4965-4974

2012

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Hexamers and witchamers: Which hex do you choose?

Computational and theoretical chemistry, 2013-10, Vol.1021, p.70-83

2013

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Recent developments in the general atomic and molecular electronic structure system

The Journal of chemical physics, 2020-04, Vol.152 (15), p.154102-154102

2020

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Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (18), p.2911-2919

2016

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Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3 B 1 and 1 A 1 States of GeH 2

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (18), p.2911-2919

2016

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The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water with the Fragment Molecular Orbital Method

Journal of chemical theory and computation, 2016-04, Vol.12 (4)

2016

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The fragment molecular orbital and systematic molecular fragmentation methods applied to water clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp00027j

2012-05

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Disease Model of GATA4 Mutation Reveals Transcription Factor Cooperativity in Human Cardiogenesis

Cell, 2016-12, Vol.167 (7), p.1734-1749.e22

2016

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The department of Veterans affairs' NSQIP : The first national, validated, outcome-based, risk-adjusted, and peer-controlled Program for the measurement and enhancement of the Quality of Surgical care

Annals of surgery, 1998-10, Vol.228 (4), p.491-507

1998

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Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2‘-(aminosulfonyl)[1,1‘-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor

Journal of medicinal chemistry, 2003-12, Vol.46 (25), p.5298-5315

2003

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Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1

Journal of medicinal chemistry, 2003-12, Vol.46 (25), p.5298-5315

2003

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Efficient and Accurate Fragmentation Methods

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

Fully Integrated Effective Fragment Molecular Orbital Method

Ab initio investigation of the aqueous solvation of the nitrate ion

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies

Open-Shell Formulation of the Fragment Molecular Orbital Method

Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between (3)B1 and (1)A1 States of GeH2

Accurate Methods for Large Molecular Systems

Proton Transfer in 1,2,4-Triazolium Dinitramide: Effect of Aqueous Microsolvation

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

Surface Affinity of the Hydronium Ion: The Effective Fragment Potential and Umbrella Sampling

Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method

Hexamers and witchamers: Which hex do you choose?

Recent developments in the general atomic and molecular electronic structure system

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3 B 1 and 1 A 1 States of GeH 2

The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water with the Fragment Molecular Orbital Method

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp00027j

Disease Model of GATA4 Mutation Reveals Transcription Factor Cooperativity in Human Cardiogenesis

The department of Veterans affairs' NSQIP : The first national, validated, outcome-based, risk-adjusted, and peer-controlled Program for the measurement and enhancement of the Quality of Surgical care

Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2‘-(aminosulfonyl)[1,1‘-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor

Discovery of 1-(2-aminomethylphenyl)-3-trifluoromethyl-N- [3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-4-yl]-1H-pyrazole-5-carboxyamide (DPC602), a potent, selective, and orally bioavailable factor Xa inhibitor(1

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