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Journal of Chemical Theory and Computation
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December 3, 2015
Parametrization and Validation of Coarse Grained Force-Fields Derived from ab Initio Calculations
Giacomo Prampolini
The Journal of Physical Chemistry. A
|
April 8, 2022
Complexes of Alkaline and Ammonium Cations with Dopamine and Eumelanin Precursors: Dissecting the Role of Noncovalent Cation-π and Cation-Lone Pair (σ-Type) Interactions
Alessandro Ferretti, Giacomo Prampolini
The Journal of Physical Chemistry. A
|
July 13, 2006
Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules
Giorgio Cinacchi, Giacomo Prampolini
Journal of Chemical Theory and Computation
|
December 3, 2015
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations
Ivo Cacelli, 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
The Journal of Physical Chemistry. A
|
April 10, 2020
Benchmarking Cation-π Interactions: Assessment of Density Functional Theory and Möller-Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2<i></i>) for Complexes of Benzene, Phenol, and Catechol with Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup></sup>
Alessandro Ferretti, Marco d'Ischia, Giacomo Prampolini
Physical Chemistry Chemical Physics : PCCP
|
November 23, 2020
The phenoxyl group-modulated interplay of cation-π and σ-type interactions in the alkali metal series
Giacomo Prampolini, Marco d'Ischia, Alessandro Ferretti
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
Chemical Communications (Cambridge, England)
|
November 4, 2025
NORA: non-adiabatic dynamics with force-field based representation. Application to photoisomerization in biomimetic photoswitches
Raúl Losantos, Giacomo Prampolini, Antonio Monari
Physical Chemistry Chemical Physics : PCCP
|
January 5, 2023
Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a multi-level computational approach
Giacomo Prampolini, Marco Campetella, Alessandro Ferretti
Page
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Search research articles
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Showing results (1-10 of 91) with videos related to
Sort By:
Page
of 10
Journal of Chemical Theory and Computation
|
December 3, 2015
Parametrization and Validation of Coarse Grained Force-Fields Derived from ab Initio Calculations
Giacomo Prampolini
The Journal of Physical Chemistry. A
|
April 8, 2022
Complexes of Alkaline and Ammonium Cations with Dopamine and Eumelanin Precursors: Dissecting the Role of Noncovalent Cation-π and Cation-Lone Pair (σ-Type) Interactions
Alessandro Ferretti, Giacomo Prampolini
The Journal of Physical Chemistry. A
|
July 13, 2006
Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules
Giorgio Cinacchi, Giacomo Prampolini
Journal of Chemical Theory and Computation
|
December 3, 2015
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations
Ivo Cacelli, 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
The Journal of Physical Chemistry. A
|
April 10, 2020
Benchmarking Cation-π Interactions: Assessment of Density Functional Theory and Möller-Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2<i></i>) for Complexes of Benzene, Phenol, and Catechol with Na<sup>+</sup>, K<sup>+</sup>, Rb<sup>+</sup>, and Cs<sup></sup>
Alessandro Ferretti, Marco d'Ischia, Giacomo Prampolini
Physical Chemistry Chemical Physics : PCCP
|
November 23, 2020
The phenoxyl group-modulated interplay of cation-π and σ-type interactions in the alkali metal series
Giacomo Prampolini, Marco d'Ischia, Alessandro Ferretti
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
Chemical Communications (Cambridge, England)
|
November 4, 2025
NORA: non-adiabatic dynamics with force-field based representation. Application to photoisomerization in biomimetic photoswitches
Raúl Losantos, Giacomo Prampolini, Antonio Monari
Physical Chemistry Chemical Physics : PCCP
|
January 5, 2023
Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a multi-level computational approach
Giacomo Prampolini, Marco Campetella, Alessandro Ferretti
Page
of 10