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Journal of Chemical Theory and Computation
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December 3, 2015
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations
Ivo Cacelli, Giacomo Prampolini
Journal of Chemical Theory and Computation
|
November 28, 2015
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach
Ivo Cacelli, Antonella Cimoli, Giacomo Prampolini
The Journal of Physical Chemistry. B
|
July 21, 2006
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations
Ivo Cacelli, Giacomo Prampolini, Alessandro Tani
Journal of Chemical Theory and Computation
|
December 5, 2015
Theoretical Study of the Photochemical Isomerization of Colchicine
Ivo Cacelli, Maurizio D'Auria, Vincenzo Villani
The Journal of Physical Chemistry. A
|
November 12, 2014
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine
Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini
Physical Chemistry Chemical Physics : PCCP
|
June 29, 2018
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
The Journal of Chemical Physics
|
March 12, 2009
Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
Journal of Chemical Theory and Computation
|
November 18, 2015
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
Giacomo Prampolini, Paolo Roberto Livotto, Ivo Cacelli
Journal of Computational Chemistry
|
July 17, 2008
Force-field modeling through quantum mechanical calculations: molecular dynamics simulations of a nematogenic molecule in its condensed phases
Ivo Cacelli, Carlo Federico Lami, Giacomo Prampolini
The Journal of Chemical Physics
|
March 17, 2017
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, et al.
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of 5
Search research articles
Search
Showing results (1-10 of 49) with videos related to
Sort By:
Page
of 5
Journal of Chemical Theory and Computation
|
December 3, 2015
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations
Ivo Cacelli, Giacomo Prampolini
Journal of Chemical Theory and Computation
|
November 28, 2015
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach
Ivo Cacelli, Antonella Cimoli, Giacomo Prampolini
The Journal of Physical Chemistry. B
|
July 21, 2006
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations
Ivo Cacelli, Giacomo Prampolini, Alessandro Tani
Journal of Chemical Theory and Computation
|
December 5, 2015
Theoretical Study of the Photochemical Isomerization of Colchicine
Ivo Cacelli, Maurizio D'Auria, Vincenzo Villani
The Journal of Physical Chemistry. A
|
November 12, 2014
Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine
Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini
Physical Chemistry Chemical Physics : PCCP
|
June 29, 2018
The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
The Journal of Chemical Physics
|
March 12, 2009
Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti
Journal of Chemical Theory and Computation
|
November 18, 2015
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions
Giacomo Prampolini, Paolo Roberto Livotto, Ivo Cacelli
Journal of Computational Chemistry
|
July 17, 2008
Force-field modeling through quantum mechanical calculations: molecular dynamics simulations of a nematogenic molecule in its condensed phases
Ivo Cacelli, Carlo Federico Lami, Giacomo Prampolini
The Journal of Chemical Physics
|
March 17, 2017
Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, et al.
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of 5