Electronic structure of titanium monoxide by the X?-SW and CI methods von Dement'ev, A. I., Simkin, V. Ya, Topol', I. A.

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Multiconfiguration-approximation x-ray emission spectrum description von Petrova, M. I., Simkin, V. Ya, Dement'ev, A. I.

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Theoretical study of low-lying electronic states of BeN molecule and BeN? ion von Mitin, A. V., Dement'ev, A. I., Simkin, V. Ya

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Program for calculating molecular integrals in grouped Cartesian Gaussian functions von Pupyshev, V. I., Simkin, V. Ya

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Characteristic of dissociative decay of H 3 von Gudzenko, L. I., Dement'ev, A. I., Lakoba, I. S., Simkin, V. Ya

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A theoretical study of the molecule of boric oxide B2O3 von Rambidi, N. G., Stepanov, N. F., Abashkin, Yu. G., Dement'ev, A. I., Zhilinskii, B. I., Mikhalko, V. K., Pupyshev, V. I., Simkin, V. Ya, Topol', I. A.

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Conrotatory and disrotatory reaction paths for thermal and photoinduced ring-closing reactions of 1,3,5-hexatriene and its isoelectronic analogs von Pichko, V. A, Simkin, B. Ya, Minkin, V. I

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Critical compilation of physical properties of short-lived intermediates: Carbenes and carbene analogues (Technical Report) von Nefedov, O. M., Egorov, M. P., Ioffe, A. I., Menchikov, L. G., Zuev, P. S., Minkin, V. I., Simkin, B. Ya, Glukhovstev, M. N.

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Calculation of the hydration energy of ethanol by the Monte Carlo method von Levchuk, Victor N., Sheykhet, Igor I., Simkin, Boris Ya

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Investigation of infinitely diluted solutions of organic compounds in tetrachloromethane using the Monte Carlo method von Sheykhet, I.I., Levchuk, V.N., Simkin, B.Ye

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Theoretical investigation of changes in the thermodynamical properties of water in electrode-liquid interface during hydroxonium discharge von Sheykhet, Igor I., Edelstein, Leonid L., Simkin, Boris Ya, Ekilik, Vladimir V.

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Application of the Langevin dipoles and virtual charges to study of the effects of equilibrium and non-equilibrium solvation von Edelstein, Leonid L., Dorogan, Igor V., Ya. Simkin, Boris, Sheykhet, Igor I.

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Theoretical aspects of the homogeneous electron transfer reaction kinetics in electrolytes containing chlorohydrogen von Edelstein, Leonid L., Sheykhet, Igor I., Levchuk, Victor N., Simkin, Boris Ya, Gontmacher, Naum M., Bartoneva, Olga I.

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Quantum-chemical studies of the structure and reactivity of carbenes von Minkin, Vladimir I, Simkin, B Ya, Glukhovtsev, Mikhail N

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Effect of the boundary conditions in the Monte Carlo method on energy and structure characteristics of liquids. A calculation on aqueous solutions of methanol and benzene von Sheykhet, I.I., Simkin, B.Ya, Levchuk, V.N.

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The Structure and Valence Isomerisation of Antiaromatic Compounds von Glukhovtsev, Mikhail N, Simkin, B Ya, Minkin, Vladimir I

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Simulation of organic nonelectrolytes in water and tetrachloromethane by the monte carlo method. New data on the thermodynamics of dissolution von Levchuk, V. N., Sheikhet, I. I., Simkin, B. Ya

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Study of ergodicity of monte carlo calculations in example of modeling methanol in water von Simkin, B. Ya, Levchuk, V. N., Sheikhet, I. I.

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Thermodynamic properties of infinitely dilute solutions as functions of the electrostatic interactions between molecules. Modeling conformational rotation in a polar solvent by the... von Levchuk, V. N., Sheikhet, I. I., Simkin, B. Ya, Dorogan, I. V.

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Quantum chemical study of the structure of tetrasilacyclobutadiene, its dication, and dianion von Glukhovtsev, M. N., Simkin, B. Ya, Minkin, V. I.

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