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Journal Articles

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

Y. A. Ran, S. Sharma, S. R. G. Balestra, Z. Li, S. Calero, T. J. H. Vlugt, R. Q. Snurr, D. Dubbeldam

J. Chem. Phys. 161, 114106 (2024)

https://doi.org/10.1063/5.0226249

Published: September 2024

View article titled, RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

Journal Articles

Markov-chain sampling for long-range systems without evaluating the energy

Gabriele Tartero, Werner Krauth

J. Chem. Phys. 161, 094106 (2024)

https://doi.org/10.1063/5.0225561

Published: September 2024

View article titled, Markov-chain sampling for long-range systems without evaluating the energy

Journal Articles

MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics

Thibaut Lacroix, Brieuc Le Dé, Angela Riva, Angus J. Dunnett, Alex W. Chin

J. Chem. Phys. 161, 084116 (2024)

https://doi.org/10.1063/5.0223107

Published: August 2024

View article titled, MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics

Journal Articles

Nonparametric distributions of tensor-valued Lorentzian diffusion spectra for model-free data inversion in multidimensional diffusion MRI

Omar Narvaez, Maxime Yon, Hong Jiang, Diana Bernin, Eva Forssell-Aronsson, Alejandra Sierra, Daniel Topgaard

J. Chem. Phys. 161, 084201 (2024)

https://doi.org/10.1063/5.0213252

Published: August 2024

View article titled, Nonparametric distributions of tensor-valued Lorentzian diffusion spectra for model-free data inversion in multidimensional diffusion MRI

Journal Articles

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Melisa Alkan, Buu Q. Pham, Daniel Del Angel Cruz, Jeff R. Hammond, Taylor A. Barnes, Mark S. Gordon

J. Chem. Phys. 161, 082501 (2024)

https://doi.org/10.1063/5.0215352

Published: August 2024

View article titled, LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

Journal Articles

dxtb—An efficient and fully differentiable framework for extended tight-binding

Marvin Friede, Christian Hölzer, Sebastian Ehlert, Stefan Grimme

J. Chem. Phys. 161, 062501 (2024)

https://doi.org/10.1063/5.0216715

Published: August 2024

View article titled, <em>dxtb</em>—An efficient and fully differentiable framework for extended tight-binding

Journal Articles

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal

J. Chem. Phys. 161, 042502 (2024)

https://doi.org/10.1063/5.0217688

Published: July 2024

View article titled, FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Journal Articles

cclib 2.0: An updated architecture for interoperable computational chemistry

Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri D. Abarbanel, Minsik Cho, Sagar Gaur, Victor Hugo Cano Gil, Geoffrey R. Hutchison, Oliver S. Lee, Andrew S. Rosen, Sanjeed Schamnad, Felipe S. S. Schneider, Casper Steinmann, Maxim Stolyarchuk, Jonathon E. Vandezande, Weronika Zak, Karol M. Langner

J. Chem. Phys. 161, 042501 (2024)

https://doi.org/10.1063/5.0216778

Published: July 2024

View article titled, cclib 2.0: An updated architecture for interoperable computational chemistry

Journal Articles

MolSym: A Python package for handling symmetry in molecular quantum chemistry

Stephen M. Goodlett, Nathaniel L. Kitzmiller, Justin M. Turney, Henry F. Schaefer, III

J. Chem. Phys. 161, 024107 (2024)

https://doi.org/10.1063/5.0216738

Published: July 2024

View article titled, <sc>MolSym</sc>: A Python package for handling symmetry in molecular quantum chemistry

Journal Articles

ABLRI : A program for calculating the long-range interaction energy between two monomers in their non-degenerate states

Yipeng Yu, Dongzheng Yang, Xixi Hu, Daiqian Xie

J. Chem. Phys. 160, 172501 (2024)

https://doi.org/10.1063/5.0205486

Published: May 2024

View article titled, ABLRI : A program for calculating the long-range interaction energy between two monomers in their non-degenerate states

Includes: Supplementary data

Journal Articles

GPAW: An open Python package for electronic structure calculations

J. Chem. Phys. 160, 092503 (2024)

https://doi.org/10.1063/5.0182685

Published: March 2024

View article titled, GPAW: An open Python package for electronic structure calculations

Journal Articles

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon

J. Chem. Phys. 158, 164115 (2023)

https://doi.org/10.1063/5.0143424

Published: April 2023

View article titled, Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Journal Articles

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

Yoshifumi Nishimura, Hiromi Nakai

J. Chem. Phys. 158, 164101 (2023)

https://doi.org/10.1063/5.0147535

Published: April 2023

View article titled, Enabling large-scale quantum path integral molecular dynamics simulations through the integration of D<sc>cdftbmd</sc> and i-PI codes

Journal Articles

KIF—Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin

J. Chem. Phys. 158, 144114 (2023)

https://doi.org/10.1063/5.0140882

Published: April 2023

View article titled, KIF—Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Includes: Supplementary data

Journal Articles

Regularized Bennett and Zwanzig free energy estimators

S. Decherchi, G. Ciccotti, A. Cavalli

J. Chem. Phys. 158, 124101 (2023)

https://doi.org/10.1063/5.0137837

Published: March 2023

View article titled, Regularized Bennett and Zwanzig free energy estimators

Journal Articles

Electronically excited states of closed-shell azabenzene and purine anion structures: Is 2 D enough for dipole-bound excited states?

Taylor J. Santaloci, Ryan C. Fortenberry

J. Chem. Phys. 158, 124302 (2023)

https://doi.org/10.1063/5.0141385

Published: March 2023

View article titled, Electronically excited states of closed-shell azabenzene and purine anion structures: Is 2 D enough for dipole-bound excited states?

Journal Articles

PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials

Paul L. Houston, Chen Qu, Qi Yu, Riccardo Conte, Apurba Nandi, Jeffrey K. Li, Joel M. Bowman

J. Chem. Phys. 158, 044109 (2023)

https://doi.org/10.1063/5.0134442

Published: January 2023

View article titled, PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials

Includes: Supplementary data

Journal Articles

Vibrational levels of a generalized Morse potential

Saad Qadeer, Garrett D. Santis, Panos Stinis, Sotiris S. Xantheas

J. Chem. Phys. 157, 144104 (2022)

https://doi.org/10.1063/5.0103433

Published: October 2022

View article titled, Vibrational levels of a generalized Morse potential

Journal Articles

Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

K. D. Hammonds, D. M. Heyes

J. Chem. Phys. 157, 074108 (2022)

https://doi.org/10.1063/5.0101450

Published: August 2022

View article titled, Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

Journal Articles

Atomistic global optimization X: A Python package for optimization of atomistic structures

Mads-Peter V. Christiansen, Nikolaj Rønne, Bjørk Hammer

J. Chem. Phys. 157, 054701 (2022)

https://doi.org/10.1063/5.0094165

Published: August 2022

View article titled, Atomistic global optimization X: A Python package for optimization of atomistic structures

NARROW

Topics

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

Markov-chain sampling for long-range systems without evaluating the energy

MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics

Nonparametric distributions of tensor-valued Lorentzian diffusion spectra for model-free data inversion in multidimensional diffusion MRI

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

dxtb—An efficient and fully differentiable framework for extended tight-binding

FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

cclib 2.0: An updated architecture for interoperable computational chemistry

MolSym: A Python package for handling symmetry in molecular quantum chemistry

ABLRI : A program for calculating the long-range interaction energy between two monomers in their non-degenerate states

GPAW: An open Python package for electronic structure calculations

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

KIF—Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes

Regularized Bennett and Zwanzig free energy estimators

Electronically excited states of closed-shell azabenzene and purine anion structures: Is 2 D enough for dipole-bound excited states?

PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials

Vibrational levels of a generalized Morse potential

Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

Atomistic global optimization X: A Python package for optimization of atomistic structures

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