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Journal Articles

Phase boundaries promote chemical reactions through localized fluxes

Alexandra Shelest, Hugo Le Roy, Daniel M. Busiello, Paolo De Los Rios

J. Chem. Phys. 162, 024112 (2025)

https://doi.org/10.1063/5.0242782

Published: January 2025

View article titled, Phase boundaries promote chemical reactions through localized fluxes

Journal Articles

Path-filtering in path-integral simulations of open quantum systems using GFlowNets

Jeremy Lackman-Mincoff, Moksh Jain, Nikolay Malkin, Yoshua Bengio, Lena Simine

J. Chem. Phys. 161, 144106 (2024)

https://doi.org/10.1063/5.0226408

Published: October 2024

View article titled, Path-filtering in path-integral simulations of open quantum systems using GFlowNets

Journal Articles

Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study of the B-spline atomic R-matrix code graphical user interface

Tom Wolcott, Klaus Bartschat, Sudhakar Pamidighantam, Barry I. Schneider, Kathryn R. Hamilton

J. Chem. Phys. 161, 132501 (2024)

https://doi.org/10.1063/5.0221420

Published: October 2024

View article titled, Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study of the B-spline atomic R-matrix code graphical user interface

Journal Articles

DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables

Thorben Fröhlking, Valerio Rizzi, Simone Aureli, Francesco Luigi Gervasio

J. Chem. Phys. 161, 114102 (2024)

https://doi.org/10.1063/5.0226721

Published: September 2024

View article titled, DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables

Journal Articles

A rotational/roto-translational constraint method for condensed matter

Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li

J. Chem. Phys. 161, 054101 (2024)

https://doi.org/10.1063/5.0216913

Published: August 2024

View article titled, A rotational/roto-translational constraint method for condensed matter

Journal Articles

Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Kwanpyung Lee, J. R. Schmidt

J. Chem. Phys. 161, 041103 (2024)

https://doi.org/10.1063/5.0222077

Published: July 2024

View article titled, Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Journal Articles

Stochastically accelerated perturbative triples correction in coupled cluster calculations

Yann Damour, Alejandro Gallo, Anthony Scemama

J. Chem. Phys. 161, 034104 (2024)

https://doi.org/10.1063/5.0220730

Published: July 2024

View article titled, Stochastically accelerated perturbative triples correction in coupled cluster calculations

Journal Articles

Neural canonical transformations for vibrational spectra of molecules

Qi Zhang, Rui-Si Wang, Lei Wang

J. Chem. Phys. 161, 024103 (2024)

https://doi.org/10.1063/5.0209255

Published: July 2024

View article titled, Neural canonical transformations for vibrational spectra of molecules

Journal Articles

Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model

Yongjie Jiang, Yucheng Huang, Hui Guo, Hong Zhu, Zhao-Xu Chen

J. Chem. Phys. 161, 024701 (2024)

https://doi.org/10.1063/5.0206139

Published: July 2024

View article titled, Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model

Journal Articles

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

Paul Niyonkuru, Roland A. Bennett, Michael J. Zachman, Jeramy D. Zimmerman

J. Chem. Phys. 160, 244304 (2024)

https://doi.org/10.1063/5.0201560

Published: June 2024

View article titled, Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

Journal Articles

Onset of spin entanglement in doped carbon nanotubes studied by EPR

Andreas Sperlich, Klaus H. Eckstein, Florian Oberndorfer, Bernd K. Sturdza, Michael Auth, Vladimir Dyakonov, Roland Mitric, Tobias Hertel

J. Chem. Phys. 160, 234702 (2024)

https://doi.org/10.1063/5.0207502

Published: June 2024

View article titled, Onset of spin entanglement in doped carbon nanotubes studied by EPR

Journal Articles

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

Hideaki Takahashi, Samuel Rudge, Christoph Kaspar, Michael Thoss, Raffaele Borrelli

J. Chem. Phys. 160, 204105 (2024)

https://doi.org/10.1063/5.0209348

Published: May 2024

View article titled, High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

Journal Articles

A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets

Mads Greisen Højlund, Ove Christiansen

J. Chem. Phys. 160, 174119 (2024)

https://doi.org/10.1063/5.0203914

Published: May 2024

View article titled, A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets

Includes: Supplementary data

Journal Articles

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

Qiming Sun

J. Chem. Phys. 160, 174116 (2024)

https://doi.org/10.1063/5.0200293

Published: May 2024

View article titled, The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

Journal Articles

A simple one-electron expression for electron rotational factors

Tian Qiu, Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert G. Littlejohn, Joseph E. Subotnik

J. Chem. Phys. 160, 124102 (2024)

https://doi.org/10.1063/5.0192083

Published: March 2024

View article titled, A simple one-electron expression for electron rotational factors

Journal Articles

Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen

J. Chem. Phys. 160, 024105 (2024)

https://doi.org/10.1063/5.0186000

Published: January 2024

View article titled, Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Includes: Supplementary data

Journal Articles

Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

Ata Madanchi, Michael Kilgour, Frederik Zysk, Thomas D. Kühne, Lena Simine

J. Chem. Phys. 160, 024101 (2024)

https://doi.org/10.1063/5.0174615

Published: January 2024

View article titled, Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

Journal Articles

Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions

Guo P. Chen, Gustavo E. Scuseria

J. Chem. Phys. 158, 231102 (2023)

https://doi.org/10.1063/5.0156124

Published: June 2023

View article titled, Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions

Includes: Supplementary data

Journal Articles

Stable and scalable computation of state visitation probabilities in finite Markov chains

Daniel J. Sharpe, David J. Wales

J. Chem. Phys. 158, 211103 (2023)

https://doi.org/10.1063/5.0154772

Published: June 2023

View article titled, Stable and scalable computation of state visitation probabilities in finite Markov chains

Journal Articles

General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen

J. Chem. Phys. 158, 204104 (2023)

https://doi.org/10.1063/5.0152601

Published: May 2023

View article titled, General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Includes: Supplementary data

NARROW

Topics

Phase boundaries promote chemical reactions through localized fluxes

Path-filtering in path-integral simulations of open quantum systems using GFlowNets

Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study of the B-spline atomic R-matrix code graphical user interface

DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables

A rotational/roto-translational constraint method for condensed matter

Correcting implicit solvation at metal/water interfaces through the incorporation of competitive water adsorption

Stochastically accelerated perturbative triples correction in coupled cluster calculations

Neural canonical transformations for vibrational spectra of molecules

Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

Onset of spin entanglement in doped carbon nanotubes studied by EPR

High accuracy exponential decomposition of bath correlation functions for arbitrary and structured spectral densities: Emerging methodologies and new approaches

A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

A simple one-electron expression for electron rotational factors

Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions

Stable and scalable computation of state visitation probabilities in finite Markov chains

General exponential basis set parametrization: Application to time-dependent bivariational wave functions