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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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Exascale Scientific Applications: Scalability and Performance Portability

1st edition., 2018

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Molecular and Dissociative Adsorption of Water on (TiO2) n Clusters, n = 1–4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-11, Vol.119 (46), p.11406-11421

2015

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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (50), p.10717-10731

2023

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Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals

Journal of physical chemistry. C, 2023-08, Vol.127 (33), p.16249-16258

2023

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Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (40), p.8734-8743

2019

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Dynamic Protonation Equilibrium of Solvated Acetic Acid

Angewandte Chemie (International ed.), 2007-04, Vol.46 (16), p.2939-2943

2007

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Differential tapasin dependence of MHC class I molecules correlates with conformational changes upon peptide dissociation: A molecular dynamics simulation study

Molecular immunology, 2008-08, Vol.45 (14), p.3714-3722

2008

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In Vitro Evolution of a Peptide with a Hematite Binding Motif That May Constitute a Natural Metal-Oxide Binding Archetype

Environmental science & technology, 2008-05, Vol.42 (10), p.3821-3827

2008

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Engineering an ultra-stable affinity reagent based on Top7

Protein engineering, design and selection, 2009-05, Vol.22 (5), p.325-332

2009

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Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-11, Vol.119 (46)

2015

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Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-11, Vol.119 (46)

2015

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Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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On Preparing the Super Instruction Architecture and Aces4 for Future Computer Systems

Exascale Scientific Applications, 2018, Vol.1, p.151-164

1, 2018

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Scalable Structured Adaptive Mesh Refinement with Complex Geometry

Exascale Scientific Applications, 2018, Vol.1, p.307-318

1, 2018

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Developments in Computer Architecture and the Birth and Growth of Computational Chemistry

Exascale Scientific Applications, 2018, Vol.1, p.145-150

1, 2018

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Exascale Challenges in Numerical Linear and Multilinear Algebras

Exascale Scientific Applications, 2018, Vol.1, p.51-94

1, 2018

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Data and Workflow Management for Exascale Global Adjoint Tomography

Exascale Scientific Applications, 2018, Vol.1, p.279-306

1, 2018

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Preparing an Excited-State Materials Application for Exascale

Exascale Scientific Applications, 2018, Vol.1, p.481-506

1, 2018

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Transitioning NWChem to the Next Generation of Manycore Machines

Exascale Scientific Applications, 2018, Vol.1, p.165-186

1, 2018

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PIC Codes on the Road to Exascale Architectures

Exascale Scientific Applications, 2018, Vol.1, p.375-408

1, 2018

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S3D-Legion: An Exascale Software for Direct Numerical Simulation of Turbulent Combustion with Complex Multicomponent Chemistry

Exascale Scientific Applications, 2018, Vol.1, p.257-278

1, 2018

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Lattice Quantum Chromodynamics and Chroma

Exascale Scientific Applications, 2018, Vol.1, p.345-374

1, 2018

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Exascale Programming Approaches for Accelerated Climate Modeling for Energy

Exascale Scientific Applications, 2018, Vol.1, p.187-206

1, 2018

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NAMD: Scalable Molecular Dynamics Based on the Charm++ Parallel Runtime System

Exascale Scientific Applications, 2018, Vol.1, p.119-144

1, 2018

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Special Topic on High Performance Computing in Chemical Physics

Exascale Scientific Applications: Scalability and Performance Portability

Molecular and Dissociative Adsorption of Water on (TiO2) n Clusters, n = 1–4

Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes

Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals

Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework

Dynamic Protonation Equilibrium of Solvated Acetic Acid

Differential tapasin dependence of MHC class I molecules correlates with conformational changes upon peptide dissociation: A molecular dynamics simulation study

In Vitro Evolution of a Peptide with a Hematite Binding Motif That May Constitute a Natural Metal-Oxide Binding Archetype

Engineering an ultra-stable affinity reagent based on Top7

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

Molecular and Dissociative Adsorption of Water on (TiO 2 ) n Clusters, n = 1–4

Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR

On Preparing the Super Instruction Architecture and Aces4 for Future Computer Systems

Scalable Structured Adaptive Mesh Refinement with Complex Geometry

Developments in Computer Architecture and the Birth and Growth of Computational Chemistry

Exascale Challenges in Numerical Linear and Multilinear Algebras

Data and Workflow Management for Exascale Global Adjoint Tomography

Preparing an Excited-State Materials Application for Exascale

Transitioning NWChem to the Next Generation of Manycore Machines

PIC Codes on the Road to Exascale Architectures

S3D-Legion: An Exascale Software for Direct Numerical Simulation of Turbulent Combustion with Complex Multicomponent Chemistry

Lattice Quantum Chromodynamics and Chroma

Exascale Programming Approaches for Accelerated Climate Modeling for Energy

NAMD: Scalable Molecular Dynamics Based on the Charm++ Parallel Runtime System

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