Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 492

Sort by

Sort Order Select

Journal Articles

Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method

Alice Van Haeften, Ceridwen Ash, Graham Worth

J. Chem. Phys. 159, 194114 (2023)

https://doi.org/10.1063/5.0172956

Published: November 2023

View article titled, Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method

Includes: Supplementary data

Journal Articles

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić

J. Chem. Phys. 159, 174302 (2023)

https://doi.org/10.1063/5.0173751

Published: November 2023

View article titled, H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Includes: Supplementary data

Journal Articles

Exploring the parameter space of an endohedral atom in a cylindrical cavity

K. Panchagnula, A. J. W. Thom

J. Chem. Phys. 159, 164308 (2023)

https://doi.org/10.1063/5.0170010

Published: October 2023

View article titled, Exploring the parameter space of an endohedral atom in a cylindrical cavity

Includes: Supplementary data

Journal Articles

Dynamic density functional theory for sedimentation processes on complex domains: Modelling, spectral elements, and control problems

Jonna C. Roden, Benjamin D. Goddard, John W. Pearson

J. Chem. Phys. 159, 154102 (2023)

https://doi.org/10.1063/5.0166458

Published: October 2023

View article titled, Dynamic density functional theory for sedimentation processes on complex domains: Modelling, spectral elements, and control problems

Journal Articles

A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

Roman Ellerbrock, Hannes Hoppe, Uwe Manthe

J. Chem. Phys. 158, 244103 (2023)

https://doi.org/10.1063/5.0157810

Published: June 2023

View article titled, A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

Journal Articles

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 158, 234109 (2023)

https://doi.org/10.1063/5.0156976

Published: June 2023

View article titled, HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Includes: Supplementary data

Journal Articles

PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics

Sohang Kundu, Nancy Makri

J. Chem. Phys. 158, 224801 (2023)

https://doi.org/10.1063/5.0151748

Published: June 2023

View article titled, <sc>PathSum</sc>: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics

Journal Articles

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Jesse Simmons, Tucker Carrington, Jr.

J. Chem. Phys. 158, 144115 (2023)

https://doi.org/10.1063/5.0146703

Published: April 2023

View article titled, Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Journal Articles

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Xiao-Gang Wang, Tucker Carrington, Jr.

J. Chem. Phys. 158, 084107 (2023)

https://doi.org/10.1063/5.0139586

Published: February 2023

View article titled, Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

Includes: Supplementary data

Journal Articles

ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Dongzheng Yang, Shijie Chai, Daiqian Xie, Hua Guo

J. Chem. Phys. 158, 054801 (2023)

https://doi.org/10.1063/5.0137628

Published: February 2023

View article titled, ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Journal Articles

Coupled local mode method for simulating vibrational spectroscopy

Matthew D. Hanson, Steven A. Corcelli

J. Chem. Phys. 157, 154103 (2022)

https://doi.org/10.1063/5.0119631

Published: October 2022

View article titled, Coupled local mode method for simulating vibrational spectroscopy

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

Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models

Manel Mondelo-Martell, Dominik Brey, Irene Burghardt

J. Chem. Phys. 157, 094108 (2022)

https://doi.org/10.1063/5.0104729

Published: September 2022

View article titled, Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models

Includes: Supplementary data

Journal Articles

A new potential energy surface and rovibrational spectra of the CO–CO₂ complex: Dependence on the antisymmetric stretching vibration of CO₂

Yang Peng, Fangfang Zhu, Hua Zhu

J. Chem. Phys. 157, 084310 (2022)

https://doi.org/10.1063/5.0100613

Published: August 2022

View article titled, A new potential energy surface and rovibrational spectra of the CO–CO2 complex: Dependence on the antisymmetric stretching vibration of CO2

Includes: Supplementary data

Journal Articles

Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Yaling Ke, Christoph Kaspar, André Erpenbeck, Uri Peskin, Michael Thoss

J. Chem. Phys. 157, 034103 (2022)

https://doi.org/10.1063/5.0098545

Published: July 2022

View article titled, Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Includes: Supplementary data

Journal Articles

Reduced-dimensional vibrational models of the water dimer

Emil Vogt, Irén Simkó, Attila G. Császár, Henrik G. Kjaergaard

J. Chem. Phys. 156, 164304 (2022)

https://doi.org/10.1063/5.0090013

Published: April 2022

View article titled, Reduced-dimensional vibrational models of the water dimer

Includes: Supplementary data

Journal Articles

A non-hierarchical correlation discrete variable representation

Roman Ellerbrock, Uwe Manthe

J. Chem. Phys. 156, 134107 (2022)

https://doi.org/10.1063/5.0088509

Published: April 2022

View article titled, A non-hierarchical correlation discrete variable representation

Journal Articles

A flexible approach to vibrational perturbation theory using sparse matrix methods

Mark A. Boyer, Anne B. McCoy

J. Chem. Phys. 156, 054107 (2022)

https://doi.org/10.1063/5.0080892

Published: February 2022

View article titled, A flexible approach to vibrational perturbation theory using sparse matrix methods

Includes: Supplementary data

Journal Articles

Structural and vibrational characterization of HCO⁺ and Rg–HCO⁺, Rg = {He, Ne, Ar, Kr, and Xe}

Jake A. Tan, Soon Teh, Jer-Lai Kuo

J. Chem. Phys. 155, 174306 (2021)

https://doi.org/10.1063/5.0069726

Published: November 2021

View article titled, Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe}

Journal Articles

Solving the Schrödinger equation using program synthesis

Scott Habershon

J. Chem. Phys. 155, 154102 (2021)

https://doi.org/10.1063/5.0062497

Published: October 2021

View article titled, Solving the Schrödinger equation using program synthesis

NARROW

Topics

Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Exploring the parameter space of an endohedral atom in a cylindrical cavity

Dynamic density functional theory for sedimentation processes on complex domains: Modelling, spectral elements, and control problems

A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics

Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature

Computing excited OH stretch states of water dimer in 12D using contracted intermolecular and intramolecular basis functions

ABC+D : A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality

Coupled local mode method for simulating vibrational spectroscopy

Vibrational levels of a generalized Morse potential

Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs H-aggregate models

A new potential energy surface and rovibrational spectra of the CO–CO₂ complex: Dependence on the antisymmetric stretching vibration of CO₂

Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Reduced-dimensional vibrational models of the water dimer

A non-hierarchical correlation discrete variable representation

A flexible approach to vibrational perturbation theory using sparse matrix methods

Structural and vibrational characterization of HCO⁺ and Rg–HCO⁺, Rg = {He, Ne, Ar, Kr, and Xe}

Solving the Schrödinger equation using program synthesis

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only