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Journal of Computational Chemistry
|
September 25, 2015
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges
Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone
Journal of Chemical Theory and Computation
|
November 20, 2015
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
Vincenzo Barone, Ivan Carnimeo, Giovanni Scalmani
The Journal of Physical Chemistry. A
|
December 5, 2014
Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach
Teresa Fornaro, Ivan Carnimeo, Malgorzata Biczysko
Physical Chemistry Chemical Physics : PCCP
|
August 23, 2011
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Ivan Carnimeo, Malgorzata Biczysko, Julien Bloino, et al.
ACS Omega
|
April 27, 2022
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution
Vincenzo Barone, Ivan Carnimeo, Giordano Mancini, et al.
Journal of Computational Chemistry
|
December 3, 2016
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
Marco Pagliai, Giordano Mancini, Ivan Carnimeo, et al.
The Journal of Physical Chemistry. A
|
January 9, 2015
The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches
Franco Egidi, Rosario Russo, Ivan Carnimeo, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Fabio Trani, Giovanni Scalmani, Guishan Zheng, et al.
The Journal of Physical Chemistry. A
|
April 12, 2017
Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Andrea Pietropolli Charmet, Paolo Stoppa, Santi Giorgianni, et al.
The Journal of Chemical Physics
|
August 24, 2013
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
Ivan Carnimeo, Cristina Puzzarini, Nicola Tasinato, et al.
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Search research articles
Search
Showing results (1-10 of 14) with videos related to
Sort By:
Page
of 2
Journal of Computational Chemistry
|
September 25, 2015
Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges
Ivan Carnimeo, Chiara Cappelli, Vincenzo Barone
Journal of Chemical Theory and Computation
|
November 20, 2015
Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach
Vincenzo Barone, Ivan Carnimeo, Giovanni Scalmani
The Journal of Physical Chemistry. A
|
December 5, 2014
Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: the anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach
Teresa Fornaro, Ivan Carnimeo, Malgorzata Biczysko
Physical Chemistry Chemical Physics : PCCP
|
August 23, 2011
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Ivan Carnimeo, Malgorzata Biczysko, Julien Bloino, et al.
ACS Omega
|
April 27, 2022
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution
Vincenzo Barone, Ivan Carnimeo, Giordano Mancini, et al.
Journal of Computational Chemistry
|
December 3, 2016
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
Marco Pagliai, Giordano Mancini, Ivan Carnimeo, et al.
The Journal of Physical Chemistry. A
|
January 9, 2015
The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches
Franco Egidi, Rosario Russo, Ivan Carnimeo, et al.
Journal of Chemical Theory and Computation
|
November 25, 2015
Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States
Fabio Trani, Giovanni Scalmani, Guishan Zheng, et al.
The Journal of Physical Chemistry. A
|
April 12, 2017
Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Andrea Pietropolli Charmet, Paolo Stoppa, Santi Giorgianni, et al.
The Journal of Chemical Physics
|
August 24, 2013
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
Ivan Carnimeo, Cristina Puzzarini, Nicola Tasinato, et al.
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