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PreviewIssue DateTitleAuthor(s)
18-May-20183D PES Assosiated with Donor Hydroxyl Group Motions in Acetilacetone Molecule. Stretching and Bending OH Vibrations Studied at B3LYP/cc-pVTZ Level of TheoryКозловская, Екатерина Николаевна; Пицевич, Георгий Александрович; Дорожкин, Николай; Перетолчина, Ульяна; Дорошенко, Ирина Юрьевна; Погорелов, Валерий Евгеньевич
2012A DFT modeling of the uranium trioxide vibration spectra characteristicsShundalau, M.B.; Zajogin, A.P.; Komiak, A.I.; Sokolsky, A.A.; Umreiko, D.S.
2013A DFT study of the structure and vibrational IR spectra of the UO2Cl2•2HMPA and UCl4•2HMPA complexesShundalau, M.B.; Komiak, A.I.; Zajogin, A.P.; Umreiko, D.S.
2019A proposal for the structure of high- and low-density fluctuations in liquid waterCamisasca, Gaia; Schlesinger, Daniel; Zhovtobriukh, Iurii; Pitsevich, George; Pettersson, Lars G. M.
2021Ab initio calculation of the ground and first excited states of the lithium dimerQi, JianJun; Bai, YuYao; Guo, QianQian; Han, Yong-Chang; Shundalau, Maksim
2016Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb moleculeShundalau, M. B.; Pitsevich, G. A.; Malevich, A. E.; Hlinisty, A. V.; Minko, A. A.; Ferber, R.; Tamanis, M.
2017Ab initio multi-reference perturbation theory calculations of the ground and some excited electronic states of the RbYb moleculeShundalau, M. B.; Minko, A. A.
7-Jul-2019Accounting of the Dispersion Interaction in Calculations of Multidimensional Potential Energy Surface for Hydrogen-Bonded ComplexesПицевич, Георгий Александрович; Шаламберидзе, Елена Зурабовна; Козловская, Екатерина Николаевна; Урбан, Александр
2014Anharmonic calculations and 3D PES study of the O-H group vibrations in the methanol dimerPitsevich, G. A.; Malevich, A. E.; Kozlovskaya, E. N.; Sapeshko, U. U.
2008Calculation of Intensities of Torsional-Rotational Bands in the Ir Absorption Spectrum of Hydrogen PeroxideShashok, A. V.; Shundalau, M. B.; Pitsevich, G. A.
2010Calculation of Torsional and Rotational Raman Spectra of Hydrogen PeroxidePitsevich, G. A.; Shundalau, M. B.; Umreiko, D. S.
2010Calculation of Vibrational Spectra for Dioxouranium Monochloride Monomer and DimersUmreiko, D. S.; Shundalau, M. B.; Zazhogin, A. P.; Komyak, A. I.
2011Coherent tunneling in periodic symmetric multiple well potentialsShundalau, M. B.; Romanov, O. G.
2016Combinatorial Broadening Mechanism of O–H Stretching Bands in H-Bonded Molecular ClustersPitsevich, G. A.; Doroshenko, I. Yu.; Pogorelov, V. E.; Pettersson, L. G. M.; Sablinskas, V.; Sapeshko, V. V.; Balevicius, V.
2012Computer simulation of the effect exerted by argon matrix on the internal rotation barriers and torsional states of methanol moleculePitsevich, G. А.; Shundalau, Maksim
2012Computer simulation of the effect exerted by argon matrix on the internal rotation barriers and torsional states of methanol moleculePitsevich, G. A.; Shundalau, M. B.
2016Determination of the optimal energy denominator shift parameter of KRb electronic states in quantum chemical computations using perturbation theoryShundalau, M. B.; Minko, A. A.
2021Fock-space relativistic coupled cluster study on the RaF molecule promising for the laser coolingOsika, Yuliya; Shundalau, Maksim
2021Fock-space relativistic coupled cluster study on the spectroscopic properties of the low-lying states of the radium monobromide RaBr moleculeOsika, Yuliya; Shundalau, Maksim
2014FTIR/PCA study of propanol in argon matrix: the initial stage of clustering and conformational transitionsDoroshenko, Iryna; Balevicius, Vytautas; Pitsevich, George; Aidas, Kestutis; Sablinskas, Valdas; Pogorelov, Valeriy