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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

Journal of chemical information and modeling, 2019-11, Vol.59 (11), p.4814-4820

2019

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Computer physics communications, 2010-09, Vol.181 (9), p.1477-1489

2010

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Basis Set Exchange: A Community Database for Computational Sciences

Journal of chemical information and modeling, 2007-05, Vol.47 (3), p.1045-1052

2007

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Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-10, Vol.119 (41), p.10408-10427

2015

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Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes

Journal of the American Chemical Society, 2013-05, Vol.135 (19), p.7235-7250

2013

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer physics communications, 2014-03, Vol.185 (3), p.1074-1080

2014

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PluginPlay: Enabling exascale scientific software one module at a time

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

Inorganic chemistry, 2016-06, Vol.55 (12), p.5787-5803

2016

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Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

Journal of chemical theory and computation, 2010-03, Vol.6 (3), p.696-704

2010

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A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

Journal of the American Chemical Society, 2007-08, Vol.129 (32), p.9976-9985

2007

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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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6-31G basis set for atoms K through Zn

The Journal of chemical physics, 1998-07, Vol.109 (4), p.1223-1229

1998

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Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (36), p.15897-15904

2015

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Developing a Computational Chemistry Framework for the Exascale Era

Computing in science & engineering, 2019-03, Vol.21 (2), p.48-58

2019

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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-11, Vol.107 (47), p.10154-10158

2003

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Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

Chemical reviews, 2020-09, Vol.120 (17), p.9015-9020

2020

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CMaize: Simplifying inter-package modularity from the build up

The Journal of chemical physics, 2024-03, Vol.160 (9)

2024

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Special Topic on High Performance Computing in Chemical Physics

The Journal of chemical physics, 2023-12, Vol.159 (21)

2023

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Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-07, Vol.125 (29), p.6384-6393

2021

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High performance computational chemistry: An overview of NWChem a distributed parallel application

Computer physics communications, 2000-06, Vol.128 (1-2), p.260-283

2000

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Expression profiling in monozygotic twins discordant for bipolar disorder reveals dysregulation of the WNT signalling pathway

Molecular psychiatry, 2007-09, Vol.12 (9), p.815-825

2007

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Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels–Alder Reaction

ACS omega, 2020-04, Vol.5 (16), p.9311-9315

2020

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Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

Theoretical chemistry accounts, 2014-02, Vol.133 (2), Article 1425

2014

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Correlation Energy Extrapolation by Many-Body Expansion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (4), p.836-844

2017

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Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

The Journal of chemical physics, 2018-11, Vol.149 (18), p.180901-180901

2018

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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Basis Set Exchange: A Community Database for Computational Sciences

Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept

Highly Enantioselective Zirconium-Catalyzed Cyclization of Aminoalkenes

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

PluginPlay: Enabling exascale scientific software one module at a time

Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

A Direct Dynamics Trajectory Study of F- + CH3OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

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

6-31G basis set for atoms K through Zn

Mild partial deoxygenation of esters catalyzed by an oxazolinylborate-coordinated rhodium silylene

Developing a Computational Chemistry Framework for the Exascale Era

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

Editorial: Modern Architectures and Their Impact on Electronic Structure Theory

CMaize: Simplifying inter-package modularity from the build up

Special Topic on High Performance Computing in Chemical Physics

Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches

High performance computational chemistry: An overview of NWChem a distributed parallel application

Expression profiling in monozygotic twins discordant for bipolar disorder reveals dysregulation of the WNT signalling pathway

Direct Synthesis of the Phenanthroviridone Skeleton Using a Highly Regioselective Nitroquinone Diels–Alder Reaction

Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

Correlation Energy Extrapolation by Many-Body Expansion

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

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