Malgorzata Biczysko

Dr. Malgorzata Biczysko

orcid

Research Focus & Metrics

Academic Career Length

28Years (1999-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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29 October 2013 in Physical Chemistry Chemical Physics
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Journal Article
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Vincenzo BaroneVincenzo Barone
Vincenzo Barone
MBMalgorzata Biczysko
Malgorzata Biczysko
JBJulien Bloino
Julien Bloino
Computation of full infrared (IR) and Raman spectra (including absolute intensities and transition energies) for medium- and large-sized molecular systems beyond the harmonic approximation is one of the most interesting challenges of contemporary computational chemistry. Contrary to common beliefs, low-order perturbation theory is able to deliver results of high accuracy (actually often better than those issuing from current direct dynamics approaches) provided that anharmonic resonances are properly managed. This perspective sketches the recent developments in our research group toward the development of a robust and user-friendly virtual spectrometer rooted in second-order vibrational perturbation theory (VPT2) and usable also by non-specialists essentially as a black-box procedure. Several examples are explicitly worked out in order to illustrate the features of our computational tool together with the most important ongoing developments.

19 February 2009 in Journal of Chemical Theory and Computation
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Journal Article
Closed access
VBVincenzo Barone
Vincenzo Barone
JBJulien Bloino
Julien Bloino
MBMalgorzata Biczysko
Malgorzata Biczysko
Fabrizzio SantoroFabrizzio Santoro
Fabrizzio Santoro

29 February 2012 in Journal of Chemical Theory and Computation
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Journal Article
Closed access
JBJulien Bloino
Julien Bloino
MBMalgorzata Biczysko
Malgorzata Biczysko
Vincenzo BaroneVincenzo Barone
Vincenzo Barone

16 June 2010 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
MBMalgorzata Biczysko
Malgorzata Biczysko
PPPawel Panek
Pawel Panek
GSGiovanni Scalmani
Giovanni Scalmani
JBJulien Bloino
Julien Bloino
Vincenzo BaroneVincenzo Barone
Vincenzo Barone

12 March 2010 in Journal of Chemical Theory and Computation
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Journal Article
Closed access
JBJulien Bloino
Julien Bloino
MBMalgorzata Biczysko
Malgorzata Biczysko
Fabrizzio SantoroFabrizzio Santoro
Fabrizzio Santoro
Vincenzo BaroneVincenzo Barone
Vincenzo Barone

1 September 2006 in The Journal of Physical Chemistry B
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Journal Article
Closed access
AHAnders Hellman
Anders Hellman
EBE. J. Baerends
E. J. Baerends
MBMalgorzata Biczysko
Malgorzata Biczysko
TBT. Bligaard
T. Bligaard
CCC. H. Christensen
C. H. Christensen
JVJ. K. Vincent✗
J. K. Vincent✗