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The Journal of Physical Chemistry. A
|
December 5, 2014
Microsolvation of 2-thiouracil: molecular structure and spectroscopic parameters of the thiouracil-water complex
Cristina Puzzarini, Malgorzata Biczysko
Frontiers in Chemistry
|
September 19, 2024
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Yanting Xu, Malgorzata Biczysko
The Journal of Physical Chemistry. A
|
December 15, 2022
A Tribute to Vincenzo Barone
Cristina Puzzarini, Malgorzata Biczysko, Laura Gagliardi
Physical Chemistry Chemical Physics : PCCP
|
January 23, 2010
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Vincenzo Barone, Julien Bloino, Malgorzata Biczysko
Frontiers in Chemistry
|
August 15, 2024
Editorial: Hot topic: excited state processes in biomolecules
Chong Fang, Nadia Rega, Malgorzata Biczysko
Journal of Chemical Theory and Computation
|
November 28, 2015
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone
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
Journal of Molecular Modeling
|
May 13, 2020
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Chong Shu, Zhongming Jiang, Malgorzata Biczysko
Journal of Chemical Theory and Computation
|
November 25, 2015
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone
Physical Chemistry Chemical Physics : PCCP
|
February 3, 2018
Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole
Andrzej Bil, Zdzisław Latajka, Malgorzata Biczysko
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of 9
Search research articles
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Showing results (1-10 of 88) with videos related to
Sort By:
Page
of 9
The Journal of Physical Chemistry. A
|
December 5, 2014
Microsolvation of 2-thiouracil: molecular structure and spectroscopic parameters of the thiouracil-water complex
Cristina Puzzarini, Malgorzata Biczysko
Frontiers in Chemistry
|
September 19, 2024
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Yanting Xu, Malgorzata Biczysko
The Journal of Physical Chemistry. A
|
December 15, 2022
A Tribute to Vincenzo Barone
Cristina Puzzarini, Malgorzata Biczysko, Laura Gagliardi
Physical Chemistry Chemical Physics : PCCP
|
January 23, 2010
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Vincenzo Barone, Julien Bloino, Malgorzata Biczysko
Frontiers in Chemistry
|
August 15, 2024
Editorial: Hot topic: excited state processes in biomolecules
Chong Fang, Nadia Rega, Malgorzata Biczysko
Journal of Chemical Theory and Computation
|
November 28, 2015
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone
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
Journal of Molecular Modeling
|
May 13, 2020
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Chong Shu, Zhongming Jiang, Malgorzata Biczysko
Journal of Chemical Theory and Computation
|
November 25, 2015
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Cristina Puzzarini, Malgorzata Biczysko, Vincenzo Barone
Physical Chemistry Chemical Physics : PCCP
|
February 3, 2018
Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole
Andrzej Bil, Zdzisław Latajka, Malgorzata Biczysko
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of 9