Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 456

Sort by

Sort Order Select

Journal Articles

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Michaël Rey, Dominika Viglaska, Oleg Egorov, Andrei V. Nikitin

J. Chem. Phys. 159, 114103 (2023)

https://doi.org/10.1063/5.0166657

Published: September 2023

View article titled, A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Includes: Supplementary data

Journal Articles

Gaussian functions with odd power of r produced by the free complement theory

Yusaku I. Kurokawa, Hiroshi Nakatsuji

J. Chem. Phys. 159, 024103 (2023)

https://doi.org/10.1063/5.0155105

Published: July 2023

View article titled, Gaussian functions with odd power of <em>r</em> produced by the free complement theory

Journal Articles

General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers

P. M. Jager, W. J. Briels, J. J. M. Slot

J. Chem. Phys. 158, 104901 (2023)

https://doi.org/10.1063/5.0138244

Published: March 2023

View article titled, General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers

Includes: Supplementary data

Journal Articles

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Martin Tschöpe, Guntram Rauhut

J. Chem. Phys. 157, 234105 (2022)

https://doi.org/10.1063/5.0129828

Published: December 2022

View article titled, Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Journal Articles

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith

J. Chem. Phys. 156, 204111 (2022)

https://doi.org/10.1063/5.0079487

Published: May 2022

View article titled, Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Includes: Supplementary data

Journal Articles

A power series approximation in symmetry projected coupled cluster theory

Ruiheng Song, Thomas M. Henderson, Gustavo E. Scuseria

J. Chem. Phys. 156, 104105 (2022)

https://doi.org/10.1063/5.0080165

Published: March 2022

View article titled, A power series approximation in symmetry projected coupled cluster theory

Journal Articles

Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions

Kazuki Okazawa, Yuta Tsuji, Kazunari Yoshizawa

J. Chem. Phys. 156, 091102 (2022)

https://doi.org/10.1063/5.0083486

Published: March 2022

View article titled, Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions

Includes: Supplementary data

Journal Articles

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith

J. Chem. Phys. 156, 064106 (2022)

https://doi.org/10.1063/5.0079483

Published: February 2022

View article titled, Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Includes: Supplementary data

Journal Articles

Theory of two-dimensional spectroscopy with intense laser fields

Giovanni Bressan, Jasper J. van Thor

J. Chem. Phys. 154, 244111 (2021)

https://doi.org/10.1063/5.0051435

Published: June 2021

View article titled, Theory of two-dimensional spectroscopy with intense laser fields

Journal Articles

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai

J. Chem. Phys. 154, 214101 (2021)

https://doi.org/10.1063/5.0047628

Published: June 2021

View article titled, Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Journal Articles

Wertheim’s thermodynamic perturbation theory with double-bond association and its application to colloid–linker mixtures

Michael P. Howard, Zachary M. Sherman, Delia J. Milliron, Thomas M. Truskett

J. Chem. Phys. 154, 024905 (2021)

https://doi.org/10.1063/5.0033413

Published: January 2021

View article titled, Wertheim’s thermodynamic perturbation theory with double-bond association and its application to colloid–linker mixtures

Journal Articles

Quadratically convergent self-consistent field of projected Hartree–Fock

Motoyuki Uejima, Seiichiro L. Ten-no

J. Chem. Phys. 153, 164103 (2020)

https://doi.org/10.1063/5.0025280

Published: October 2020

View article titled, Quadratically convergent self-consistent field of projected Hartree–Fock

Journal Articles

Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev

J. Chem. Phys. 153, 084102 (2020)

https://doi.org/10.1063/5.0016365

Published: August 2020

View article titled, Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Journal Articles

Effective diffusivity of Brownian particles in a two dimensional square lattice of hard disks

M. Mangeat, T. Guérin, D. S. Dean

J. Chem. Phys. 152, 234109 (2020)

https://doi.org/10.1063/5.0009095

Published: June 2020

View article titled, Effective diffusivity of Brownian particles in a two dimensional square lattice of hard disks

Journal Articles

Exactly solvable models of stochastic gene expression

Lucy Ham, David Schnoerr, Rowan D. Brackston, Michael P. H. Stumpf

J. Chem. Phys. 152, 144106 (2020)

https://doi.org/10.1063/1.5143540

Published: April 2020

View article titled, Exactly solvable models of stochastic gene expression

Journal Articles

Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces

Jiuyang Liang, Jiaxing Yuan, Erik Luijten, Zhenli Xu

J. Chem. Phys. 152, 134109 (2020)

https://doi.org/10.1063/5.0003293

Published: April 2020

View article titled, Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces

Journal Articles

Legendre-spectral Dyson equation solver with super-exponential convergence

Xinyang Dong, Dominika Zgid, Emanuel Gull, Hugo U. R. Strand

J. Chem. Phys. 152, 134107 (2020)

https://doi.org/10.1063/5.0003145

Published: April 2020

View article titled, Legendre-spectral Dyson equation solver with super-exponential convergence

Journal Articles

Anomalous diffusion of a dipole interacting with its surroundings

Y. P. Kalmykov, S. V. Titov, W. T. Coffey, M. Zarifakis, W. J. Dowling, A. S. Titov

J. Chem. Phys. 152, 114101 (2020)

https://doi.org/10.1063/1.5139954

Published: March 2020

View article titled, Anomalous diffusion of a dipole interacting with its surroundings

Journal Articles

Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

Svenja J. Wörner, Tristan Bereau, Kurt Kremer, Joseph F. Rudzinski

J. Chem. Phys. 151, 244110 (2019)

https://doi.org/10.1063/1.5131105

Published: December 2019

View article titled, Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

Journal Articles

Spin-orbit vibronic coupling in Π 4 states of linear triatomic molecules

Leonid V. Poluyanov, Wolfgang Domcke, Sabyashachi Mishra

J. Chem. Phys. 151, 134103 (2019)

https://doi.org/10.1063/1.5119774

Published: October 2019

View article titled, Spin-orbit vibronic coupling in Π 4 states of linear triatomic molecules

NARROW

Topics

A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules

Gaussian functions with odd power of r produced by the free complement theory

General weak segregation theory with an application to monodisperse semi-flexible diblock copolymers

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

A power series approximation in symmetry projected coupled cluster theory

Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Theory of two-dimensional spectroscopy with intense laser fields

Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

Wertheim’s thermodynamic perturbation theory with double-bond association and its application to colloid–linker mixtures

Quadratically convergent self-consistent field of projected Hartree–Fock

Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Effective diffusivity of Brownian particles in a two dimensional square lattice of hard disks

Exactly solvable models of stochastic gene expression

Harmonic surface mapping algorithm for molecular dynamics simulations of particle systems with planar dielectric interfaces

Legendre-spectral Dyson equation solver with super-exponential convergence

Anomalous diffusion of a dipole interacting with its surroundings

Direct route to reproducing pair distribution functions with coarse-grained models via transformed atomistic cross correlations

Spin-orbit vibronic coupling in Π 4 states of linear triatomic molecules

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