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The Journal of Physical Chemistry. A
|
April 26, 2021
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
Maria Gabriella Chiariello, Umberto Raucci, Greta Donati, et al.
The Journal of Physical Chemistry. B
|
December 18, 2014
Intrinsic and dynamical reaction pathways of an excited state proton transfer
Umberto Raucci, Marika Savarese, Carlo Adamo, et al.
Journal of Computational Chemistry
|
January 15, 2005
Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules
Philippe Carbonniere, Tecla Lucca, Claude Pouchan, et al.
Journal of Computational Chemistry
|
April 10, 2002
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
Emma Langella, Nadia Rega, Roberto Improta, et al.
The Journal of Chemical Physics
|
February 24, 2011
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study
Nadia Rega, Giuseppe Brancato, Alessio Petrone, et al.
The Journal of Physical Chemistry. B
|
September 11, 2014
Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis
Liam Wilbraham, Marika Savarese, Nadia Rega, et al.
The Journal of Physical Chemistry Letters
|
November 3, 2020
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine
Umberto Raucci, Marika Savarese, Carlo Adamo, et al.
Journal of Chemical Theory and Computation
|
February 7, 2022
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics
Éric Brémond, Marika Savarese, Nadia Rega, et al.
Journal of Computational Chemistry
|
January 11, 2025
A Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in Solution
Raoul Carfora, Federico Coppola, Paola Cimino, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 12, 2016
Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules
Marika Savarese, Éric Brémond, Carlo Adamo, et al.
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of 7
Search research articles
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Showing results (31-40 of 69) with videos related to
Sort By:
Page
of 7
The Journal of Physical Chemistry. A
|
April 26, 2021
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
Maria Gabriella Chiariello, Umberto Raucci, Greta Donati, et al.
The Journal of Physical Chemistry. B
|
December 18, 2014
Intrinsic and dynamical reaction pathways of an excited state proton transfer
Umberto Raucci, Marika Savarese, Carlo Adamo, et al.
Journal of Computational Chemistry
|
January 15, 2005
Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules
Philippe Carbonniere, Tecla Lucca, Claude Pouchan, et al.
Journal of Computational Chemistry
|
April 10, 2002
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
Emma Langella, Nadia Rega, Roberto Improta, et al.
The Journal of Chemical Physics
|
February 24, 2011
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: the Zn(II) ion in aqueous solution as a case study
Nadia Rega, Giuseppe Brancato, Alessio Petrone, et al.
The Journal of Physical Chemistry. B
|
September 11, 2014
Describing excited state intramolecular proton transfer in dual emissive systems: a density functional theory based analysis
Liam Wilbraham, Marika Savarese, Nadia Rega, et al.
The Journal of Physical Chemistry Letters
|
November 3, 2020
Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine
Umberto Raucci, Marika Savarese, Carlo Adamo, et al.
Journal of Chemical Theory and Computation
|
February 7, 2022
Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics
Éric Brémond, Marika Savarese, Nadia Rega, et al.
Journal of Computational Chemistry
|
January 11, 2025
A Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in Solution
Raoul Carfora, Federico Coppola, Paola Cimino, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 12, 2016
Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules
Marika Savarese, Éric Brémond, Carlo Adamo, et al.
Page
of 7