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Kolekcje
Inne
Journal of Chemical Theory and Computation
Tytuł skrócony
J. Chem. Theory Comput.
ISSN
1549-9618
eISSN
1549-9626
Adres internetowy
http://pubs.acs.org/journal/jctcce
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MNiSW
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Publikacje z czasopisma
Photoinduced double proton transfer in the glyoxal–methanol complex revisited: the role of the excited states.
Bil Andrzej, Kochman Michał Andrzej
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
Hodecker Manuel, Biczysko Małgorzata, Dreuw Andreas, Barone Vincenzo
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cimino Paola, Penocchio Emanuele, Puzzarini Cristina
Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes
Greco Claudio, Moro Giorgio, Bertini Luca, Biczysko Małgorzata, Barone Vincenzo, Cosentino Ugo
Ab initio molecular dynamics study of the very short O–H···O hydrogen bonds in the condensed phases.
Durlak Piotr, Latajka Zdzisław
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
On the intramolecular hydrogen bond in solution: Car-Parrinello and path integral molecular dynamics perspective.
Dopieralski Przemysław, Perrin C. L., Latajka Zdzisław
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio, Barone Vincenzo
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies.
Biczysko Małgorzata S., Panek Paweł, Scalmani G., Bloino Julien, Barone Vincenzo
Proton transfer dynamics in crystalline maleic acid from molecular dynamics calculations.
Dopieralski Przemysław D., Latajka Zdzisław, Olovsson Ivar
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio