Лаборатория молекулярных пучков
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Ларин Александр Владимирович

 

  Научные интересы относятся к области моделирования атомных зарядов [1, 2, 3, 4, 5], мультипольных моментов высоких порядков [4, 5, 6, 7, 47], и определяемого ими электростатического потенциала и его производных [8, 9, 10, 47] в кристаллических пористых телах по результатам решения уравнения Шрёдингера в приближении Хартри-Фока [6] или функционала плотности [7-10, 33-41] с периодическими условиями для аналогичных объектов, спектроскопии [11, 12, 13-20] и термодинамике [21, 22] адсорбированного состояния и кластеров [23, 24, 25, 26], особенностям водородной связи и оптимизации геометрии в адсорбированном состоянии [27, 28 29, 30, 42-43], пробоя в смесях газовых диэлектриков [31, 32], окислительной активности щелочноземельных форм цеолитов [44, 48, 49], природе диссоциации воды в щелочноземельных и редкоземельных цеолитах [45, 53], гидрированию непредельных углеводородов на Ga-формах цеолитов [50], релаксации плёнок NaCl (100) и (110) и адсорбции на них молекулярного водорода [52], общим вопросам адсорбции [51].

Scientific interests are related to the modeling of atomic charges [1, 2, 3, 4, 5], higher order atomic multipole moments (AMMs) [4, 5, 6, 7, 47], electrostatic potential and field being dependent on the AMMs [8, 9, 10, 47] in crystalline porous materials as obtained after Hartree-Fock [6, 35] or DFT [7-10, 33-41] solutions with periodic boundary conditions for analogous objects, spectroscopy [11, 12, 13-20] and thermodynamics [21, 22] of adsorbed state and molecular clusters [23, 24, 25, 26], details of hydrogen bonding and geometry optimization in adsorbed state [27, 28 29, 30, 42-43], dielectric breakdown in the binary mixtures of gaseous dielectrics [31, 32], oxidation activity of alkaline earth form zeolites [44, 48, 49], nature of water dissociation in alkaline earth and rare earth cationic form zeolites [45, 53], hydrogenation of alkenes over Ga-form zeolites [50], the link between the NaCl slab (100) and (110) relaxations and adsorption models for molecular hydrogen [51], general problems of adsorption [50].




Список публикаций

  1. Larin A.V., Leherte L., Vercauteren D.P. Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites // Chemical Physics Letters. 1998. Vol. 287, № 1-2. P. 169–177.

  2. Larin A.V., Vercauteren D.P. Approximations of the Mulliken charges for the oxygen and silicon atoms of zeolite frameworks calculated with a periodic Hartree-Fock scheme // International Journal of Quantum Chemistry. 1998. Vol. 70, № 4-5. P. 993–1001.

  3. Larin A.V., Vercauteren D.P. Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites // The International Journal of Inorganic Materials. 1999. Vol. 1, № 3. P. 7.

  4. Larin A., Vercauteren D.P. Approximation of the Mulliken charges and dipole moments of the oxygen atoms of aluminophosphate sieves // Journal of Molecular Catalysis A: Chemical. 2001. Vol. 166, № 1. P. 73–85.

  5. Larin A., Vercauteren D.P. Lower order atomic multipole moments of the oxygen atoms of “small size” H-form aluminosilicate frameworks // Journal of Molecular Catalysis A: Chemical. 2001. Vol. 168, № 1-2. P. 123–138.

  6. Larin A.V., Vercauteren D.P. Cumulative coordinates for approximations of high-order atomic multipole moments in aluminosilicate and aluminophosphate sieves // International Journal of Quantum Chemistry. 2001. Vol. 83, № 2. P. 70–85.

  7. Larin A.V., Parbuzin V.S.,Vercauteren D.P., Cumulative coordinate technique for approximation of high atomic multipole moments of aluminophosphate sieves on the basis of electron densities calculated with DFT methods, Int. J. Quantum Chem., 101(6), 807-815, 2005.

  8. Larin A.V., Trubnikov D.N., Vercauteren D.P., Approximation of electrostatic potential in aluminophosphate sieves, Rus. J. Phys. Chem., 79(6), 986-992, 2005 (transl. from Zur.Fiz.Khim., 2005, 79 (6), 1129-1136).

  9.     Larin A.V., Trubnikov D.N., Vercauteren D.P., The correlation “atomic multipole moment versus the charges of surrounding atoms” as a way of approximation of electrostatic field in aluminophosphate sieves, Rus. J. Phys. Chem., 2005, 79(11), 1709-1719 (transl. from Zur.Fiz.Khim., 2005, 79 (11), 1927-1937).

  10.  Larin A.V., Hansenne C., Trubnikov D.N., Vercauteren D.P., Evaluation of electric field within pores of aluminophosphate sieves, Int. J. Quantum Chem., 2005, 105(6), 839-856.

  11.  Larin A.V., Leherte L., Vercauteren D.P. Interaction between probe molecules and zeolites. I. Pair-wise addition scheme applied to the calculation of the interaction energy of CO and N2 adsorbed in Na4Ca4A, Phys. Chem. Chem. Phys., 4 (11), 2416-2423, 2002.

  12.  Larin A.V., Vercauteren D.P., Lamberti C., Bordiga S., Zecchina A., Interaction between probe molecules and zeolites. II. Interpretation of the IR spectra of CO and N2 adsorbed in NaY and NaRbY zeolites, Phys. Chem. Chem. Phys., 4 (11), 2424-2433, 2002.

  13.  Larin A.V., Jousse F., Leherte L., Vercauteren D.P. Theoretical estimation of the vibrational perturbations of the molecular properties of H2 adsorbed within the zeolite A framework. Chem.Phys. Lett., 274, 345-353, 1997.

  14.  Larin A.V., Cohen de Lara E. Ionicity estimation the zeolite Na12A basing on the the frequency shift calculation of H2 adsorbed. Mol.Phys., 88 (5), 1399-1410, 1996.

  15.  Jousse F., Larin A.V., Cohen de Lara E. IR spectra of O2 adsorbed in the zeolites type A. 2. Calculation of vibrational frequncy shift. J.Phys. Chem., 100 (1), 238-248, 1996.

  16.  Larin A.V., Influence of the intramolecular potential of adsorbed hydrogen on frequency shift calculation. Chem.Phys. Lett., 232, 383-386, 1995.

  17.  Larin A.V., Cohen de Lara E. Method of the frequency shift calculation for diatomic molecules. Application to the H2 adsorbed on the zeolite Na12A. J.Chem.Phys., 101 (9), 8130-8137, 1994.

  18.  Larin A.V., Jousse F., Cohen de Lara E. Vibrational frequncy shifts of adsorbed diatomic molecules. Surf. Stud. Sci. Cat., 84, 2147-2154, 1994.

  19.  Larin  A.V., Parbuzin V.S. Allowance for the Mean-square Amplitude of the Intramolecular Vibrations in the Calculation of the Shift of the Band Shift of H2, D2 and N2 in the Adsorbed State. Russ.J.Phys.Chem. (transl. from Russian), 62(3), 389-390, 1988.

  20.  Larin A.V., Parbuzin V.S. Interpretation of the Shift of the Fundamental Transition Band of H2 and D2 Adsorbed on the Na12A Zeolite. Russ.J.Phys. Chem. (transl. from Russian) 61(6), 866-367, 1987.

  21.  Larin A.V., Parbuzin V.S. Theoretical estimate of ortho-para separation coefficients for H2 and D2 on A-type zeolites for small and medium coverage. Mol. Phys., 77(5), 869-891, 1992.

  22.  Parbuzin V.S., Larin A.V. Model  for  selectivity of Type A Zeolites in the Calculation in the Adsorption of isotopic Hydrogen Molecules. Henry's Law Region. High-Purity Substances (transl.from Russian), 2, 86-93, 1988.

  23.  Larin A.V., Leherte L., Vercauteren D.P. Trubnikov D.N., Linear dependency of the interaction energy with internuclear distance of adsorbed or clustered molecular hydrogen, Mol. Phys., 98, 1433-1439. 2000.

  24. Larin A.V., Trubnikov D.N., Vercauteren D.P., Differencies between the CO and NO properties for stability of alkali metal complexes Me(XO)n+1, X = C and N, Int. J. Quantum Chem., 90(2), 541-548, 2002.

  25.  Larin A.V., Poljanskii S.V., Trubnikov D.N. About the assignment of rotational lines of O00-band in electronic spectra of cluster N2 -C6H6 . Russ.J.Phys.Chem. (transl.from Russian), 67(5), 983-986, 1993.

  26.  Larin A.V., Poljanskii S.V., Trubnikov D.N. Assignment of Torsional Structure of O00 band of Electronic Transition B2u <- A1g in van-der-Waals Clusters of the C6H6 -X (X =  N2 ,CO ,CO2) Type. Chem.Phys.Lett., 213 (5/6), 619-626, 1993.

  27.  Larin A.V., Vercauteren, Quadrupole coupling constants Cqq for 2H, 17O, and 27Al atoms for understanding the geometry of H-form aluminosilicates, Int. J. Quantum Chem., 82, 182-192, 2001.

  28.  Larin A.V., Vercauteren D.P. Comparison of Small Alumino- and Borosilicates with Periodic Hartree-Fock, Surf. Stud. Sci. Cat., 142B, 1987-1994, 2002.

  29. Larin A.V., Trubnikov D.N., Vercauteren D.P., Influence of hydrogen bonding on the properties of water molecules adsorbed in zeolite frameworks, Int. J. Quantum Chem., 92(1), 71-84, 2003.

  30.  Larin A.V., Trubnikov D.N., Vercauteren D.P., Improvements of the X-ray diffraction geometry of water physisorbed in zeolites on the basis of periodic Hartree-Fock calculation, Int. J. Quantum Chem., 2005, 102, 971.

  31. Larin A.V., Meurice N., Trubnikov D.N., Vercauteren D.P., Theoretical analysis of a synergism in the dielectric strength for SF6/CF4 mixtures, J. Appl. Phys., 96(1), 109-117, 2004.

  32. Larin A.V., Meurice N., Leherte L., Rajzmann M., Vercauteren D.P., Trubnikov D.N. Theoretical analysis of hydrolysis of sulfur fluorides SFn (n=3-6) in the gas phase, in Gaseous Dielectrics IX, Christophorou and Olthoff eds., Kluwer Academic/Plenum Publishers, New York,  425-430, 2001.

  33. Larin A.V., Trubnikov D.N., Vercauteren D.P., Ab initio QM calculation of the electric field convergence versus atomic basis sets in periodic models of proton substituted zeolites, Int. J. Quantum Chem., 2007, 107 (15), 3137-3150.

  34. Larin A.V., Trubnikov D.N., Vercauteren D.P. Electric field convergence in all-siliceous zeolites versus basis sets. J. Comp. Chem., 2008, 29 (1), 130-138.

  35. Larin A.V., Trubnikov D.N., Vercauteren D.P., The method of cumulative coordinate for approximation of electrostatic potential and field in silica polymorphs, Rus. J. Phys. Chem. A, 2007, 81 (12), 2003-2015 (transl. from Zur.Fiz.Khim. A, 2007, 81 (4), 2224-2236).

  36. Larin A.V., Mortier W.J., Vercauteren D.P., Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods, J. Comp. Chem., 28 (10), 1695-1703, 2007.

  37. Larin A.V., Semenyuk R.A., Trubnikov D.N., Vercauteren D.P., Electrostatic potential and field approximation for aluminosilicates in cation substituted forms, Rus. J. Phys. Chem. A, 2007, 81 (4), 495-509 (transl. from Zur.Fiz.Khim. A, 2007, 81 (4), 583-599), available on site http://dx.doi.org/10.1134/S0036024407040012

  38. A. V. Larin, A. Mace, A. A. Rybakov, and A. Laaksonen, “Carbonate ‘door’ in the NaKA zeolite as the reason of higher CO2 uptake relative to N2,” Microporous and Mesoporous Materials, vol. 162, pp. 98–104, Nov. 2012.

  39. Larin A.V., Sakodynskaya I.K., Trubnikov D.N. Convergence of electric field and electric field gradient versus atomic basis sets in all-siliceous and Mg substituted phillipsites // Journal of Computational Chemistry. 2008. Vol. 29, № 14. P. 2344–2358.

  40. Larin A.V., Sakodynskaya I.K., Trubnikov D.N., The instability of the Al-O-Al linkage in aluminosilicate zeolites, J. Comp. Chem., JCC-08-0032, submitted for publication.

  41. Zhidomirov G.M., Larin A.V., Trubnikov D.N., Vercauteren D.P. Ion-Exchanged Binuclear Clusters As Active Sites of Selective Oxidation over Zeolites // The Journal of Physical Chemistry C. 2009. Vol. 113, № 19. P. 8258–8265.

  42. Becue A., Burton J., Dury L., Hansenne C., Larin A., Latour Th., Leherte L., Meurice N., Petit J., Vercauteren D., In Silico Molecular Similarity and Complementarity Based on the Electron Density, Chimie Nouvelle, 94, 14-21, 2007.

  43. Elanany M., Larin A.V., Su B.-L., Vercauteren D.P. On the role of organic amine templates in the synthesis of AlPO molecular sieves: An experimental and computational study, Surf. Stud. Sci. Cat., 2006, 162, 339-346.

  44. Zhidomirov G.M., Shubin A.A., Larin A.V., Malykhin S.I., Rybakov A.A., Molecular models of active sites of zeolite catalysts, in Practical Aspects of Computational Chemistry I. An Overview of the Last Two Decades and Current Trends, Eds. J. Leszczynski, M.K. Shukla, Springer Science+Business Media B.V., 2012, XV, 680 p., ISBN 978-94-007-0918-8.

  45. Larin A.V, Rybakov A.A., Zhidomirov G.M., The Role of Distant Al Atoms in Alkaline Earth Zeolites for Stabilization of Hydroxyl Groups // J. Phys. Chem. C, 116, 2399–2410 (2012).

  46. Larin A.V, Rybakov A.A., Zhidomirov G.M., Mace A., Laaksonen A., Vercauteren D.P., Oxide clusters as source of the third oxygen atom for the formation of carbonates in alkaline earth dehydrated zeolites // J. of Catalysis, 281, 212–221 (2011).

  47. Larin A.V. Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites. // Journal of Computational Chemistry. 2011. Vol. 32, № 11. P. 2459–2473.

  48. A.A. Rybakov, A.V. Larin, G.M. Zhidomirov, D.N. Trubnikov, D.P. Vercauteren, DFT investigation of mechanism of CO oxidation over Mg exchanged zeolite // Comp. Theor. Chem. 964, 108 (2011).

  49. A. V. Larin, G. M. Zhidomirov, D.N. Trubnikov, and D.P. Vercauteren, “Ion-exchanged binuclear Ca2OX clusters, X = 1-4, as active sites of selective oxidation over MOR and FAU zeolites,” Journal of Computational Chemistry, vol. 31, no. 2, pp. 421–430, Jan. 2010.

  50. A.V. Larin, G.M. Zhidomirov, D. N. Trubnikov, and D. P. Vercauteren, “DFT analysis of propane cyclization over binuclear Ga-clusters in mordenite,” Journal of Molecular Catalysis A: Chemical, vol. 305, no. 1–2, pp. 90–94, Jun. 2009.

  51. A. A. Lucas, I. Derycke, P. Lambin, J.-P. Vigneron, L. Leherte, M. Elanany, J.-M. Andre, A. V. Larin, and D. P. Vercauteren, “Confinement in molecular sieves: The pioneering physical concepts,” Journal of Molecular Catalysis A: Chemical, vol. 305, no. 1–2, pp. 16–23, Jun. 2009.

  52. Селиванова А.С., Чистяков А.А., Ларин А.В., Бучаченко А.А., Ковалёв В.Л., Моделирование структуры поверхности NaCl в вакууме и в атмосфере молекулярного водорода, Чебышевский сборник, Т. 12, Вып. 3, 2012

 

 
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