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The Journal of Chemical Physics
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September 16, 2021
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Chemical Physics
|
December 1, 2025
Mass-zero constrained molecular dynamics for electrostatic interactions
Federica Troni, Davide Grassano, Jayashree Narayan, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions
Maria Serena Causo, Giovanni Ciccotti, Daniel Montemayor, et al.
Journal of Chemical Theory and Computation
|
April 3, 2019
The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations
Etienne Mangaud, Simon Huppert, Thomas Plé, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2
Ziman Li, Rebecca Sansom, Sara Bonella, et al.
Nanoscale
|
March 8, 2012
Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics
Wojtek Iwo Babiaczyk, Sara Bonella, Giovanni Ciccotti, et al.
The Journal of Physical Chemistry Letters
|
August 24, 2021
Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 8, 2020
Charge fluctuations from molecular simulations in the constant-potential ensemble
Laura Scalfi, David T Limmer, Alessandro Coretti, et al.
The Journal of Chemical Physics
|
April 10, 2017
Fermi resonance in CO<sub>2</sub>: Mode assignment and quantum nuclear effects from first principles molecular dynamics
Marie Basire, Félix Mouhat, Guillaume Fraux, et al.
The Journal of Physical Chemistry. B
|
April 19, 2014
Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory
Marco Micciarelli, Mohammadhassan Valadan, Bartolomeo Della Ventura, et al.
Page
of 4
Search research articles
Search
Showing results (21-30 of 32) with videos related to
Sort By:
Page
of 4
The Journal of Chemical Physics
|
September 16, 2021
Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling
Thomas Plé, Simon Huppert, Fabio Finocchi, et al.
The Journal of Chemical Physics
|
December 1, 2025
Mass-zero constrained molecular dynamics for electrostatic interactions
Federica Troni, Davide Grassano, Jayashree Narayan, et al.
The Journal of Physical Chemistry. B
|
July 21, 2006
An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions
Maria Serena Causo, Giovanni Ciccotti, Daniel Montemayor, et al.
Journal of Chemical Theory and Computation
|
April 3, 2019
The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations
Etienne Mangaud, Simon Huppert, Thomas Plé, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2
Ziman Li, Rebecca Sansom, Sara Bonella, et al.
Nanoscale
|
March 8, 2012
Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics
Wojtek Iwo Babiaczyk, Sara Bonella, Giovanni Ciccotti, et al.
The Journal of Physical Chemistry Letters
|
August 24, 2021
Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 8, 2020
Charge fluctuations from molecular simulations in the constant-potential ensemble
Laura Scalfi, David T Limmer, Alessandro Coretti, et al.
The Journal of Chemical Physics
|
April 10, 2017
Fermi resonance in CO<sub>2</sub>: Mode assignment and quantum nuclear effects from first principles molecular dynamics
Marie Basire, Félix Mouhat, Guillaume Fraux, et al.
The Journal of Physical Chemistry. B
|
April 19, 2014
Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory
Marco Micciarelli, Mohammadhassan Valadan, Bartolomeo Della Ventura, et al.
Page
of 4