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Journal of Chemical Theory and Computation
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October 9, 2024
Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
Fulvio Perrella, Alessio Petrone, Nadia Rega
The Journal of Chemical Physics
|
April 17, 2008
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
Giuseppe Brancato, Nadia Rega, Vincenzo Barone
Accounts of Chemical Research
|
March 1, 2008
Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution
Vincenzo Barone, Roberto Improta, Nadia Rega
The Journal of Chemical Physics
|
November 10, 2006
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties
Giuseppe Brancato, Nadia Rega, Vincenzo Barone
Journal of Chemical Theory and Computation
|
September 21, 2020
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
Maria Gabriella Chiariello, Greta Donati, Nadia Rega
Journal of Chemical Theory and Computation
|
October 28, 2020
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
Umberto Raucci, Maria Gabriella Chiariello, Nadia Rega
The Journal of Physical Chemistry. B
|
August 19, 2010
Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches
Michele Pavone, Malgorzata Biczysko, Nadia Rega, et al.
The Journal of Chemical Physics
|
September 24, 2025
Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor
Raoul Carfora, Alessio Petrone, Federico Coppola, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2013
On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein
Alessio Petrone, Pasquale Caruso, Silvia Tenuta, et al.
Journal of the American Chemical Society
|
September 23, 2014
Understanding THz and IR signals beneath time-resolved fluorescence from excited-state ab initio dynamics
Alessio Petrone, Greta Donati, Pasquale Caruso, et al.
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of 7
Search research articles
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Showing results (11-20 of 69) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
October 9, 2024
Second-Order Mass-Weighting Scheme for Atom-Centered Density Matrix Propagation Molecular Dynamics
Fulvio Perrella, Alessio Petrone, Nadia Rega
The Journal of Chemical Physics
|
April 17, 2008
A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
Giuseppe Brancato, Nadia Rega, Vincenzo Barone
Accounts of Chemical Research
|
March 1, 2008
Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution
Vincenzo Barone, Roberto Improta, Nadia Rega
The Journal of Chemical Physics
|
November 10, 2006
A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties
Giuseppe Brancato, Nadia Rega, Vincenzo Barone
Journal of Chemical Theory and Computation
|
September 21, 2020
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
Maria Gabriella Chiariello, Greta Donati, Nadia Rega
Journal of Chemical Theory and Computation
|
October 28, 2020
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
Umberto Raucci, Maria Gabriella Chiariello, Nadia Rega
The Journal of Physical Chemistry. B
|
August 19, 2010
Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches
Michele Pavone, Malgorzata Biczysko, Nadia Rega, et al.
The Journal of Chemical Physics
|
September 24, 2025
Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor
Raoul Carfora, Alessio Petrone, Federico Coppola, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 2, 2013
On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein
Alessio Petrone, Pasquale Caruso, Silvia Tenuta, et al.
Journal of the American Chemical Society
|
September 23, 2014
Understanding THz and IR signals beneath time-resolved fluorescence from excited-state ab initio dynamics
Alessio Petrone, Greta Donati, Pasquale Caruso, et al.
Page
of 7