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DOCK 6: Impact of new features and current docking performance

Journal of computational chemistry, 2015-06, Vol.36 (15), p.1132-1156

2015

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DOCK 6: combining techniques to model RNA-small molecule complexes

RNA (Cambridge), 2009-06, Vol.15 (6), p.1219-1230

2009

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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Journal of computational chemistry, 2020-01, Vol.41 (2), p.129-135

2020

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Edge counts for the auxiliary pair graph within the graphical unitary group approach

Molecular physics, 2021-11, Vol.119 (21-22)

2021

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The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights

Molecular physics, 2019-09, Vol.117 (17), p.2374-2390

2019

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The Representation and Parametrization of Orthogonal Matrices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (28), p.7924-7939

2015

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Wave function analysis with a maximum flow algorithm

Molecular physics, 2021-07, Vol.119 (13), p.e1861351

2021

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The multifacet graphically contracted function method. I. Formulation and implementation

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064105-064105

2014

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Evaluation of DOCK 6 as a pose generation and database enrichment tool

Journal of computer-aided molecular design, 2012-06, Vol.26 (6), p.749-773

2012

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The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064106-064106

2014

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Evaluation of the Spin−Orbit Interaction within the Graphically Contracted Function Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12741-12747

2009

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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Journal of computational chemistry, 2019-10, Vol.41 (2)

2019

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Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12626-12631

2009

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Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12626-12631

2009

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Wave function analysis with a maximum flow algorithm

Molecular physics, 2020-12, Vol.119 (13)

2020

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Wave function analysis with Shavitt graph density in the graphically contracted function method

Theoretical chemistry accounts, 2014-09, Vol.133 (9), Article 1512

2014

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Nonlinear wave function expansions: A progress report

International journal of quantum chemistry, 2007-12, Vol.107 (15), p.3203-3218

2007

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Spin-orbit interaction with nonlinear wave functions

International journal of quantum chemistry, 2007-12, Vol.107 (15), p.3191-3202

2007

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Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U 4+ and U 5

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12626-12631

2009

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Optimizing Amber for Device-to-Device GPU Communication

Practice and Experience in Advanced Research Computing 2023: Computing for the Common Good, 2023, p.200-205

2023

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An ab initio study of the ionization potentials and f–f spectroscopy of europium atoms and ions

The Journal of chemical physics, 2002-04, Vol.116 (13), p.5481-5493

2002

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Wave function analysis with Shavitt graph density in the graphically contracted function method

Isaiah Shavitt, 2015, Vol.9, p.9-20

2015

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DOCK 6: Impact of new features and current docking performance

DOCK 6: combining techniques to model RNA-small molecule complexes

Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Edge counts for the auxiliary pair graph within the graphical unitary group approach

The all configuration mean energy multiconfiguration self-consistent-field method. I. Equal configuration weights

The Representation and Parametrization of Orthogonal Matrices

Wave function analysis with a maximum flow algorithm

The multifacet graphically contracted function method. I. Formulation and implementation

Evaluation of DOCK 6 as a pose generation and database enrichment tool

The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors

Evaluation of the Spin−Orbit Interaction within the Graphically Contracted Function Method

Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5

Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+)

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Wave function analysis with a maximum flow algorithm

Wave function analysis with Shavitt graph density in the graphically contracted function method

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

Nonlinear wave function expansions: A progress report

Spin-orbit interaction with nonlinear wave functions

Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U 4+ and U 5

Optimizing Amber for Device-to-Device GPU Communication

An ab initio study of the ionization potentials and f–f spectroscopy of europium atoms and ions

Wave function analysis with Shavitt graph density in the graphically contracted function method

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