about
Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex.The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system.Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study.Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue.Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes.Environmental effects in computational spectroscopy: accuracy and interpretation.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Challenges facing an understanding of the nature of low-energy excited states in photosynthesis.Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations.Predicting catalysis: understanding ammonia synthesis from first-principles calculations.Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules.Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityToward 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.Microsolvation of 2-thiouracil: molecular structure and spectroscopic parameters of the thiouracil-water complex.Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical.An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer.Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane.Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore.Glycine conformers: a never-ending story?Noncovalent interactions in the gas phase: the anisole-phenol complex.Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2.Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.Isotopomeric conformational changes in the anisole-water complex: new insights from HR-UV spectroscopy and theoretical studies.Accurate geometries for "mountain pass" regions of the Ramachandran plot using quantum chemical calculations.
P50
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P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Malgorzata Biczysko
@ast
Malgorzata Biczysko
@en
Malgorzata Biczysko
@es
Malgorzata Biczysko
@nl
Malgorzata Biczysko
@sl
type
label
Malgorzata Biczysko
@ast
Malgorzata Biczysko
@en
Malgorzata Biczysko
@es
Malgorzata Biczysko
@nl
Malgorzata Biczysko
@sl
altLabel
Malgo Goska
@en
prefLabel
Malgorzata Biczysko
@ast
Malgorzata Biczysko
@en
Malgorzata Biczysko
@es
Malgorzata Biczysko
@nl
Malgorzata Biczysko
@sl
P1053
D-1300-2009
P106
P1153
6601926467
P21
P31
P3829
P496
0000-0002-6439-5561