User profiles for Malgorzata Biczysko
 | Malgorzata BiczyskoShanghai University Verified email at i.shu.edu.cn Cited by 7121 |
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
In this tutorial review, we present some effective methodologies available for the simulation
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules. …
of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules. …
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Despite impressive advances of computational spectroscopy, a robust and user-friendly
multi-frequency virtual spectrometer is not yet available. This contribution summarises ongoing …
multi-frequency virtual spectrometer is not yet available. This contribution summarises ongoing …
Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems
A general and effective time-independent approach to compute vibrationally resolved
electronic spectra from first principles has been integrated into the Gaussian computational …
electronic spectra from first principles has been integrated into the Gaussian computational …
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Computation of full infrared (IR) and Raman spectra (including absolute intensities and
transition energies) for medium- and large-sized molecular systems beyond the harmonic …
transition energies) for medium- and large-sized molecular systems beyond the harmonic …
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies
This work aims to provide reliable benchmark data on the accuracy of harmonic and
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density functional …
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density functional …
General perturbative approach for spectroscopy, thermodynamics, and kinetics: Methodological background and benchmark studies
A general second-order perturbative approach based on resonance- and threshold-free
computations of vibrational properties is introduced and validated. It starts from the evaluation of …
computations of vibrational properties is introduced and validated. It starts from the evaluation of …
General approach to compute vibrationally resolved one-photon electronic spectra
An effective time-independent approach to compute vibrationally resolved optical spectra
from first principles is generalized toward the computation of one-photon electronic spectra …
from first principles is generalized toward the computation of one-photon electronic spectra …
Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil–water complexes and uracil dimers
T Fornaro, D Burini, M Biczysko… - The Journal of physical …, 2015 - ACS Publications
Hydrogen-bonding interactions lead to significant changes in the infrared (IR) spectrum, like
frequency shifts of the order of magnitude of hundreds of cm –1 and increases of IR intensity …
frequency shifts of the order of magnitude of hundreds of cm –1 and increases of IR intensity …
Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: Validation and application to semirigid organic …
This work aims at extending the semi-experimental (SE) approach for deriving accurate
equilibrium structures to large molecular systems of organic and biological interest. SE …
equilibrium structures to large molecular systems of organic and biological interest. SE …