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The Journal of Physical Chemistry Letters
|
July 30, 2024
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol
Michele Nottoli, Edoardo Vanich, Lorenzo Cupellini, et al.
The Journal of Physical Chemistry Letters
|
October 25, 2023
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics
Federica Pes, Étienne Polack, Patrizia Mazzeo, et al.
The Journal of Chemical Physics
|
April 1, 2024
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli, et al.
Journal of Chemical Theory and Computation
|
June 23, 2022
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
Pierre-François Loos, Filippo Lipparini, Devin A Matthews, et al.
The Journal of Chemical Physics
|
July 10, 2010
A variational formulation of the polarizable continuum model
Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, et al.
Journal of Chemical Theory and Computation
|
August 1, 2017
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
Daniele Loco, Louis Lagardère, Stefano Caprasecca, et al.
The Journal of Physical Chemistry. A
|
October 27, 2023
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics
Eleftherios Lambros, Benjamin Link, Mathew Chow, et al.
Journal of Chemical Theory and Computation
|
May 29, 2024
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli, et al.
Journal of the American Chemical Society
|
March 12, 2024
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
Davide Moscato, Giacomo Mandelli, Mattia Bondanza, et al.
The Journal of Physical Chemistry. A
|
August 20, 2019
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C<sub>3</sub>H<sup>+</sup>, HC<sub>3</sub>H<sup>+</sup>, and c-C<sub>3</sub>H<sub>2</sub><sup>+</sup>: Structures, Isomers, and the Influence of Ne-Tagging
Sandra Brünken, Filippo Lipparini, Alexander Stoffels, et al.
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Search research articles
Search
Showing results (61-70 of 105) with videos related to
Sort By:
Page
of 11
The Journal of Physical Chemistry Letters
|
July 30, 2024
Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol
Michele Nottoli, Edoardo Vanich, Lorenzo Cupellini, et al.
The Journal of Physical Chemistry Letters
|
October 25, 2023
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics
Federica Pes, Étienne Polack, Patrizia Mazzeo, et al.
The Journal of Chemical Physics
|
April 1, 2024
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics
Mattia Bondanza, Tommaso Nottoli, Michele Nottoli, et al.
Journal of Chemical Theory and Computation
|
June 23, 2022
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4
Pierre-François Loos, Filippo Lipparini, Devin A Matthews, et al.
The Journal of Chemical Physics
|
July 10, 2010
A variational formulation of the polarizable continuum model
Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, et al.
Journal of Chemical Theory and Computation
|
August 1, 2017
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
Daniele Loco, Louis Lagardère, Stefano Caprasecca, et al.
The Journal of Physical Chemistry. A
|
October 27, 2023
Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics
Eleftherios Lambros, Benjamin Link, Mathew Chow, et al.
Journal of Chemical Theory and Computation
|
May 29, 2024
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli, et al.
Journal of the American Chemical Society
|
March 12, 2024
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
Davide Moscato, Giacomo Mandelli, Mattia Bondanza, et al.
The Journal of Physical Chemistry. A
|
August 20, 2019
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C<sub>3</sub>H<sup>+</sup>, HC<sub>3</sub>H<sup>+</sup>, and c-C<sub>3</sub>H<sub>2</sub><sup>+</sup>: Structures, Isomers, and the Influence of Ne-Tagging
Sandra Brünken, Filippo Lipparini, Alexander Stoffels, et al.
Page
of 11