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Journal Articles

Determining internal coordinate sets for optimal representation of molecular vibration

Kemal Oenen, Dennis F. Dinu, Klaus R. Liedl

J. Chem. Phys. 160, 014104 (2024)

https://doi.org/10.1063/5.0180657

Published: January 2024

View articletitled, Determining internal coordinate sets for optimal representation of molecular vibration

Includes: Supplementary data

Journal Articles

Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators

F. Bader, D. Lauvergnat, O. Christiansen

J. Chem. Phys. 159, 214107 (2023)

https://doi.org/10.1063/5.0171912

Published: December 2023

View articletitled, Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators

Includes: Supplementary data

Journal Articles

Intermolecular rovibrational states of the H₂O–CO₂ and D₂O–CO₂ van der Waals complexes

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 156, 064301 (2022)

https://doi.org/10.1063/5.0083754

Published: February 2022

View articletitled, Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

Journal Articles

Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures

Micha M. Schleeh, Johannes Reiff, Pablo L. García-Müller, Rosa M. Benito, Florentino Borondo, Jörg Main, Rigoberto Hernandez

J. Chem. Phys. 156, 034103 (2022)

https://doi.org/10.1063/5.0065090

Published: January 2022

View articletitled, Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures

Journal Articles

A ten-dimensional quantum dynamics model for the X + YCAB₂ reaction: Application to H + CH₄ reaction

Rui Liu, Hongwei Song, Ji Qi, Minghui Yang

J. Chem. Phys. 153, 224119 (2020)

https://doi.org/10.1063/5.0033851

Published: December 2020

View articletitled, A ten-dimensional quantum dynamics model for the X + YCAB2 reaction: Application to H + CH4 reaction

Journal Articles

Exact sampling of polymer conformations using Brownian bridges

Shiyan Wang, Doraiswami Ramkrishna, Vivek Narsimhan

J. Chem. Phys. 153, 034901 (2020)

https://doi.org/10.1063/5.0010368

Published: July 2020

View articletitled, Exact sampling of polymer conformations using Brownian bridges

Journal Articles

Extreme escape from a cusp: When does geometry matter for the fastest Brownian particles moving in crowded cellular environments?

K. Basnayake, D. Holcman

J. Chem. Phys. 152, 134104 (2020)

https://doi.org/10.1063/5.0002030

Published: April 2020

View articletitled, Extreme escape from a cusp: When does geometry matter for the fastest Brownian particles moving in crowded cellular environments?

Journal Articles

Geometry optimization using Gaussian process regression in internal coordinate systems

Ralf Meyer, Andreas W. Hauser

J. Chem. Phys. 152, 084112 (2020)

https://doi.org/10.1063/1.5144603

Published: February 2020

View articletitled, Geometry optimization using Gaussian process regression in internal coordinate systems

Includes: Supplementary data

Journal Articles

Analysis of individual molecular dynamics snapshots simulating wetting of surfaces using spheroidal geometric constructions

Aleksandr Abramov, Stefan Iglauer

J. Chem. Phys. 151, 064705 (2019)

https://doi.org/10.1063/1.5113852

Published: August 2019

View articletitled, Analysis of individual molecular dynamics snapshots simulating wetting of surfaces using spheroidal geometric constructions

Journal Articles

The pressure in interfaces having cylindrical geometry

Cody K. Addington, Yun Long, Keith E. Gubbins

J. Chem. Phys. 149, 084109 (2018)

https://doi.org/10.1063/1.5037054

Published: August 2018

View articletitled, The pressure in interfaces having cylindrical geometry

Journal Articles

DAVIS: A direct algorithm for velocity-map imaging system

G. R. Harrison, J. C. Vaughan, B. Hidle, G. M. Laurent

J. Chem. Phys. 148, 194101 (2018)

https://doi.org/10.1063/1.5025057

Published: May 2018

View articletitled, DAVIS: A direct algorithm for velocity-map imaging system

Journal Articles

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

Nicodemo Di Pasquale, Stuart J. Davie, Paul L. A. Popelier

J. Chem. Phys. 148, 241724 (2018)

https://doi.org/10.1063/1.5022174

Published: April 2018

View articletitled, The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

Includes: Supplementary data

Journal Articles

Effects of dielectric inhomogeneity on electrostatic twist rigidity of a helical biomolecule in Debye-Hückel regime

Amir Rezaie-Dereshgi, Farshid Mohammad-Rafiee

J. Chem. Phys. 148, 135101 (2018)

https://doi.org/10.1063/1.5020754

Published: April 2018

View articletitled, Effects of dielectric inhomogeneity on electrostatic twist rigidity of a helical biomolecule in Debye-Hückel regime

Journal Articles

Trapping of diffusing particles by spiky absorbers

Alexei T. Skvortsov, Alexander M. Berezhkovskii, Leonardo Dagdug

J. Chem. Phys. 148, 084103 (2018)

https://doi.org/10.1063/1.5011060

Published: February 2018

View articletitled, Trapping of diffusing particles by spiky absorbers

Journal Articles

Diffusion-influenced reaction rates for active “sphere-prolate spheroid” pairs and Janus dimers

Sergey D. Traytak, Denis S. Grebenkov

J. Chem. Phys. 148, 024107 (2018)

https://doi.org/10.1063/1.5006544

Published: January 2018

View articletitled, Diffusion-influenced reaction rates for active “sphere-prolate spheroid” pairs and Janus dimers

Journal Articles

Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method

Terutaka Yoshizawa, Masahiko Hada

J. Chem. Phys. 147, 154104 (2017)

https://doi.org/10.1063/1.5001256

Published: October 2017

View articletitled, Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method

Journal Articles

Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

Kaja Pae, V. Hizhnyakov

J. Chem. Phys. 147, 084107 (2017)

https://doi.org/10.1063/1.4986883

Published: August 2017

View articletitled, Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

Journal Articles

Finite slice analysis (FINA) of sliced and velocity mapped images on a Cartesian grid

J. O. F. Thompson, C. Amarasinghe, C. D. Foley, N. Rombes, Z. Gao, S. N. Vogels, S. Y. T. van de Meerakker, A. G. Suits

J. Chem. Phys. 147, 074201 (2017)

https://doi.org/10.1063/1.4986966

Published: August 2017

View articletitled, Finite slice analysis (FINA) of sliced and velocity mapped images on a Cartesian grid

Journal Articles

An extended E ⊗ e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH₃SH and CH₃OH

Mahesh B. Dawadi, Bishnu P. Thapaliya, David S. Perry

J. Chem. Phys. 147, 044306 (2017)

https://doi.org/10.1063/1.4994699

Published: July 2017

View articletitled, An extended E ⊗ e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH3SH and CH3OH

Includes: Supplementary data

Journal Articles

A “circularisation” method to repair deformations and determine the centre of velocity map images

Jason R. Gascooke, Stephen T. Gibson, Warren D. Lawrance

J. Chem. Phys. 147, 013924 (2017)

https://doi.org/10.1063/1.4981024

Published: May 2017

View articletitled, A “circularisation” method to repair deformations and determine the centre of velocity map images

Includes: Supplementary data

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Determining internal coordinate sets for optimal representation of molecular vibration

Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators

Intermolecular rovibrational states of the H₂O–CO₂ and D₂O–CO₂ van der Waals complexes

Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures

A ten-dimensional quantum dynamics model for the X + YCAB₂ reaction: Application to H + CH₄ reaction

Exact sampling of polymer conformations using Brownian bridges

Extreme escape from a cusp: When does geometry matter for the fastest Brownian particles moving in crowded cellular environments?

Geometry optimization using Gaussian process regression in internal coordinate systems

Analysis of individual molecular dynamics snapshots simulating wetting of surfaces using spheroidal geometric constructions

The pressure in interfaces having cylindrical geometry

DAVIS: A direct algorithm for velocity-map imaging system

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

Effects of dielectric inhomogeneity on electrostatic twist rigidity of a helical biomolecule in Debye-Hückel regime

Trapping of diffusing particles by spiky absorbers

Diffusion-influenced reaction rates for active “sphere-prolate spheroid” pairs and Janus dimers

Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method

Ground state in E ⊗ e Jahn-Teller and Renner-Teller systems: Account of nonadiabaticity

Finite slice analysis (FINA) of sliced and velocity mapped images on a Cartesian grid

An extended E ⊗ e Jahn-Teller Hamiltonian for large-amplitude motion: Application to vibrational conical intersections in CH₃SH and CH₃OH

A “circularisation” method to repair deformations and determine the centre of velocity map images

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