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Journal Articles

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Yannick Schubert, Nicola Marzari, Edward Linscott

J. Chem. Phys. 158, 144113 (2023)

https://doi.org/10.1063/5.0138610

Published: April 2023

View article titled, Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Journal Articles

Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Sarah Mapplebeck, Jonathan Booth, Dmitrii Shalashilin

J. Chem. Phys. 155, 085101 (2021)

https://doi.org/10.1063/5.0059321

Published: August 2021

View article titled, Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Journal Articles

Laser-induced fluorescence of the trans-CHBrCHO radical

Ichiro Masumoto, Nobuaki Washida, Satoshi Inomata, Takashi Imamura, Azusa Muraoka, Koichi Yamashita

J. Chem. Phys. 153, 104301 (2020)

https://doi.org/10.1063/5.0019234

Published: September 2020

View article titled, Laser-induced fluorescence of the trans-CHBrCHO radical

Includes: Supplementary data

Journal Articles

A potential for molecular simulation of compounds with linear moieties

David van der Spoel, Henning Henschel, Paul J. van Maaren, Mohammad M. Ghahremanpour, Luciano T. Costa

J. Chem. Phys. 153, 084503 (2020)

https://doi.org/10.1063/5.0015184

Published: August 2020

View article titled, A potential for molecular simulation of compounds with linear moieties

Includes: Supplementary data

Journal Articles

Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Milan K. Hazra, Biman Bagchi

J. Chem. Phys. 151, 084502 (2019)

https://doi.org/10.1063/1.5097751

Published: August 2019

View article titled, Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Includes: Supplementary data

Journal Articles

Force-displacement relations at compression of dsDNA macromolecules

Tomáš Bleha, Peter Cifra

J. Chem. Phys. 151, 014901 (2019)

https://doi.org/10.1063/1.5099522

Published: July 2019

View article titled, Force-displacement relations at compression of dsDNA macromolecules

Journal Articles

A simple local expression for the prefactor in transition state theory

S. Kadkhodaei, A. van de Walle

J. Chem. Phys. 150, 144105 (2019)

https://doi.org/10.1063/1.5086746

Published: April 2019

View article titled, A simple local expression for the prefactor in transition state theory

Includes: Supplementary data

Journal Articles

A chalcogen-bonded complex H₃N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Eva Gougoula, Chris Medcraft, Ibon Alkorta, Nicholas R. Walker, Anthony C. Legon

J. Chem. Phys. 150, 084307 (2019)

https://doi.org/10.1063/1.5085281

Published: February 2019

View article titled, A chalcogen-bonded complex H3N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Includes: Supplementary data

Journal Articles

Direct evaluation of the force constant matrix in quantum Monte Carlo

Y. Y. F. Liu, B. Andrews, G. J. Conduit

J. Chem. Phys. 150, 034104 (2019)

https://doi.org/10.1063/1.5070138

Published: January 2019

View article titled, Direct evaluation of the force constant matrix in quantum Monte Carlo

Journal Articles

Rovibrational analysis of c-SiC₂H₂: Further evidence for out-of-plane bending issues in correlated methods

Ryan C. Fortenberry, Carlie M. Novak, Timothy J. Lee

J. Chem. Phys. 149, 024303 (2018)

https://doi.org/10.1063/1.5043166

Published: July 2018

View article titled, Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods

Journal Articles

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

P. Fornasini, R. Grisenti, M. Dapiaggi, G. Agostini, T. Miyanaga

J. Chem. Phys. 147, 044503 (2017)

https://doi.org/10.1063/1.4995435

Published: July 2017

View article titled, Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Journal Articles

Symmetry breaking and spectral considerations of the surprisingly floppy c-C₃H radical and the related dipole-bound excited state of c-C₃H⁻

Matthew K. Bassett, Ryan C. Fortenberry

J. Chem. Phys. 146, 224303 (2017)

https://doi.org/10.1063/1.4985095

Published: June 2017

View article titled, Symmetry breaking and spectral considerations of the surprisingly floppy c-C3H radical and the related dipole-bound excited state of c-C3H−

Includes: Supplementary data

Journal Articles

Assembled viral-like nanoparticles from elastic capsomers and polyion

Daniel G. Angelescu

J. Chem. Phys. 146, 134902 (2017)

https://doi.org/10.1063/1.4979496

Published: April 2017

View article titled, Assembled viral-like nanoparticles from elastic capsomers and polyion

Includes: Supplementary data

Journal Articles

Interaction entropy for protein-protein binding

Zhaoxi Sun, Yu N. Yan, Maoyou Yang, John Z. H. Zhang

J. Chem. Phys. 146, 124124 (2017)

https://doi.org/10.1063/1.4978893

Published: March 2017

View article titled, Interaction entropy for protein-protein binding

Includes: Supplementary data

Journal Articles

Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness

Stefan Jaschonek, Gregor Diezemann

J. Chem. Phys. 146, 124901 (2017)

https://doi.org/10.1063/1.4978678

Published: March 2017

View article titled, Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness

Journal Articles

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

Yoshio Nishimoto

J. Chem. Phys. 146, 084101 (2017)

https://doi.org/10.1063/1.4976551

Published: February 2017

View article titled, Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

Includes: Supplementary data

Journal Articles

Description of poly(ethylenepropylene) confined in nanopores by a modified Rouse model

Matthias Muthmann, Margarita Krutyeva, Lutz Willner, Jürgen Allgaier, Dieter Richter, Reiner Zorn, Michael Ohl, Vivian Rebbin, Peter Lindner

J. Chem. Phys. 146, 203309 (2017)

https://doi.org/10.1063/1.4975977

Published: February 2017

View article titled, Description of poly(ethylenepropylene) confined in nanopores by a modified Rouse model

Journal Articles

Atomic vs. quantum dot open shell spectra

Jacob Katriel, H. E. Montgomery, Jr.

J. Chem. Phys. 146, 064104 (2017)

https://doi.org/10.1063/1.4975328

Published: February 2017

View article titled, Atomic vs. quantum dot open shell spectra

Journal Articles

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

Kevin Reiter, Michael Kühn, Florian Weigend

J. Chem. Phys. 146, 054102 (2017)

https://doi.org/10.1063/1.4974897

Published: February 2017

View article titled, Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

Includes: Supplementary data

Journal Articles

Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics

Milan K. Hazra, Biman Bagchi

J. Chem. Phys. 146, 024505 (2017)

https://doi.org/10.1063/1.4973641

Published: January 2017

View article titled, Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics

NARROW

Topics

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Laser-induced fluorescence of the trans-CHBrCHO radical

A potential for molecular simulation of compounds with linear moieties

Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Force-displacement relations at compression of dsDNA macromolecules

A simple local expression for the prefactor in transition state theory

A chalcogen-bonded complex H₃N⋯S=C=S formed by ammonia and carbon disulfide characterised by chirped-pulse, broadband microwave spectroscopy

Direct evaluation of the force constant matrix in quantum Monte Carlo

Rovibrational analysis of c-SiC₂H₂: Further evidence for out-of-plane bending issues in correlated methods

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Symmetry breaking and spectral considerations of the surprisingly floppy c-C₃H radical and the related dipole-bound excited state of c-C₃H⁻

Assembled viral-like nanoparticles from elastic capsomers and polyion

Interaction entropy for protein-protein binding

Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

Description of poly(ethylenepropylene) confined in nanopores by a modified Rouse model

Atomic vs. quantum dot open shell spectra

Vibrational circular dichroism spectra for large molecules and molecules with heavy elements

Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics

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