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Journal of Chemical Theory and Computation
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January 10, 2024
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
Filippo Lipparini, Chiara Cappelli, Giovanni Scalmani, et al.
Journal of Chemical Theory and Computation
|
March 8, 2022
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
Giordano Mancini, Marco Fusè, Filippo Lipparini, et al.
Journal of Chemical Theory and Computation
|
January 28, 2020
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 14, 2024
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives
Delio Santalucia, Mattia Bondanza, Filippo Lipparini, et al.
Chemical Science
|
November 15, 2021
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
Shaima Hashem, Veronica Macaluso, Michele Nottoli, et al.
Journal of Chemical Theory and Computation
|
August 8, 2025
QUEST Database of Highly-Accurate Excitation Energies
Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 10, 2012
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Vincenzo Barone, Alberto Baiardi, Malgorzata Biczysko, et al.
The Journal of Physical Chemistry. A
|
August 27, 2025
An Efficient and Robust Implementation of CASSCF Linear Response Theory
Tommaso Nottoli, Lorenzo Lapi, Riccardo Alessandro, et al.
The Journal of Physical Chemistry. B
|
September 3, 2021
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
Veronica Macaluso, Shaima Hashem, Michele Nottoli, et al.
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Search research articles
Search
Showing results (51-60 of 105) with videos related to
Sort By:
Page
of 11
Journal of Chemical Theory and Computation
|
January 10, 2024
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, et al.
Journal of Chemical Theory and Computation
|
November 26, 2015
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian
Filippo Lipparini, Chiara Cappelli, Giovanni Scalmani, et al.
Journal of Chemical Theory and Computation
|
March 8, 2022
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
Giordano Mancini, Marco Fusè, Filippo Lipparini, et al.
Journal of Chemical Theory and Computation
|
January 28, 2020
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 14, 2024
Breaking the Rules: On the Relative Stability of Some Methylencyclopropane and Methylcyclopropene Derivatives
Delio Santalucia, Mattia Bondanza, Filippo Lipparini, et al.
Chemical Science
|
November 15, 2021
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
Shaima Hashem, Veronica Macaluso, Michele Nottoli, et al.
Journal of Chemical Theory and Computation
|
August 8, 2025
QUEST Database of Highly-Accurate Excitation Energies
Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 10, 2012
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Vincenzo Barone, Alberto Baiardi, Malgorzata Biczysko, et al.
The Journal of Physical Chemistry. A
|
August 27, 2025
An Efficient and Robust Implementation of CASSCF Linear Response Theory
Tommaso Nottoli, Lorenzo Lapi, Riccardo Alessandro, et al.
The Journal of Physical Chemistry. B
|
September 3, 2021
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
Veronica Macaluso, Shaima Hashem, Michele Nottoli, et al.
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of 11