Search Results - "Titov, Anatoly V"

LIBGRPP: A Library for the Evaluation of Molecular Integrals of the Generalized Relativistic Pseudopotential Operator over Gaussian Functions by Oleynichenko, Alexander V., Zaitsevskii, Andréi, Mosyagin, Nikolai S., Petrov, Alexander N., Eliav, Ephraim, Titov, Anatoly V.

“…Generalized relativistic pseudopotentials (GRPP) of atomic cores implying the use of different potentials for atomic electronic shells with different principal…”
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Generalized relativistic effective core potentials for actinides by Mosyagin, Nikolai S., Zaitsevskii, Andrei V., Skripnikov, Leonid V., Titov, Anatoly V.

“…Actinide compounds are very intriguing objects for the quantum chemistry because, on the one hand, these compounds are of great scientific and technological…”
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Spin‐tautomery of endohedral Y@C60 complex by Semenov, Sergey G., Bedrina, Marina E., Andreeva, Tatiana A., Titov, Anatoly V.

“…New conception of spin‐tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C60 complex. The embedding energies…”
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Quantum chemical modeling of electron‐deficient hollow TlkPb12–k and TlkBi20–k shells and related endohedral complexes (k = 1; 2) by Semenov, Sergey G., Bedrina, Marina E., Klemeshev, Vladimir A., Titov, Anatoly V.

“…The equilibrium structural parameters, symmetry groups, and dipole moments of the free hollow electron‐deficient TlBi19, Tl2Bi18, p‐, m‐, o‐Tl2Pb10 shells and…”
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Hydroxylated buckminsterfullerene complexes with endohedral europium atom by Semenov, Sergey G., Bedrina, Marina E., Andreeva, Tatiana A., Titov, Anatoly V.

“…The Eu@C 60 (OH) 30 and Eu@C 60 (OH) 20 endo -structures were predicted by the (U)DFT quantum chemical method. The arrangement of hydroxyl groups corresponds…”
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Generalized relativistic effective core potentials for superheavy elements by Mosyagin, Nikolai S., Zaitsevskii, Andrei V., Titov, Anatoly V.

“…The generalized relativistic effective core potentials (GRECPs) for calculations of electronic structure and physical‐chemical properties of compounds…”
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Interaction of copernicium with gold: Assessment of applicability of simple density functional theories by Zaitsevskii, Andréi, Titov, Anatoly V.

“…Interactions of Cn (element 112) atom with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation…”
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Broadband velocity modulation spectroscopy of HfF+: Towards a measurement of the electron electric dipole moment by Cossel, Kevin C., Gresh, Daniel N., Sinclair, Laura C., Coffey, Tyler, Skripnikov, Leonid V., Petrov, Alexander N., Mosyagin, Nikolai S., Titov, Anatoly V., Field, Robert W., Meyer, Edmund R., Cornell, Eric A., Ye, Jun

“…[Display omitted] ► Broadband velocity modulation spectroscopy of HfF+. ► Frequency comb and tunable single-frequency laser both used for investigation. ►…”
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Uranium as a possible criterion for the hydro-chemical alteration of betafite by Hosseinpour Khanmiri, Mohammad, Yanson, Svetlana Yu, Fomin, Edward V., Titov, Anatoly V., Grebeniuk, Andrey V., Polekhovsky, Yury S., Bogdanov, Roman V.

“…Hydro-chemical processes significantly alter the original composition of metamict minerals. In the work presented here, an attempt was made to reconstruct the…”
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Generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca2 molecule by Mosyagin, Nikolai S., Petrov, Aleksander N., Titov, Anatoly V., Zaitsevskii, Andrei V.

“…The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the 1Σg+ ground state of the Ca2 molecule are…”
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Concept of effective states of atoms in compounds to describe properties determined by the densities of valence electrons in atomic cores by Titov, Anatoly V., Lomachuk, Yuriy V., Skripnikov, Leonid V.

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Spin‐tautomery of endohedral Y@ C 60 complex by Semenov, Sergey G., Bedrina, Marina E., Andreeva, Tatiana A., Titov, Anatoly V.

“…Abstract New conception of spin‐tautomery was developed based on the results of quantum chemical investigation of the endohedral Y@C 60 complex. The embedding…”
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Quantum chemical modeling of electron‐deficient hollow Tl k Pb 12–k and Tl k Bi 20–k shells and related endohedral complexes ( k  = 1; 2) by Semenov, Sergey G., Bedrina, Marina E., Klemeshev, Vladimir A., Titov, Anatoly V.

“…Abstract The equilibrium structural parameters, symmetry groups, and dipole moments of the free hollow electron‐deficient TlBi 19 , Tl 2 Bi 18 , p ‐, m ‐, o…”
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The tendency towards equalization of the 234U/238U isotopic activity ratios in fractions of U(IV) and U(VI) during thermal annealing of metamict polycrase by Hosseinpour Khanmiri, Mohammad, Bogdanov, Roman V., Titov, Anatoly V., Fomin, Edward V., Samadfam, Mohammad, Outokesh, Mohammad

“…The fate of the immobilized actinides of the spent nuclear fuel in mineral-like matrices can be predicted by studying the behavior of uranium isotopes as…”
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Global and local approaches to population analysis: Bonding patterns in superheavy element compounds by Oleynichenko, Alexander, Zaitsevskii, Andréi, Romanov, Stepan, Skripnikov, Leonid V., Titov, Anatoly V.

“…[Display omitted] •A new method of determining effective atomic configurations is proposed.•Peculiarities of superheavy atomic states in compounds are…”
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Chemical bonding and effective atomic states of actinides in higher oxide molecules by Zaitsevskii, Andréi V., Skripnikov, Leonid V., Titov, Anatoly V.

“…[Display omitted] The new concept of atoms in compounds (AiC) is used to derive effective atomic configurations of plutonium and transplutonium elements in…”
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Ab initio study of element 113–gold interactions by Zaitsevskii, Andréi, Titov, Anatoly V., Rusakov, Alexander A., van Wüllen, Christoph

“…[Display omitted] ►Element 113 is bound to gold by about 1 eV weaker than its lighter homologue Tl. ► E113–Au bonds are markedly destabilized by spin–orbit…”
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Generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca 2 molecule by Mosyagin, Nikolai S., Petrov, Aleksander N., Titov, Anatoly V., Zaitsevskii, Andrei V.

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Method for evaluating chemical shifts of x-ray emission lines in molecules and solids by Lomachuk, Yuriy V., Titov, Anatoly V.

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Revisited $\mathcal{T}$, $\mathcal{P}$-odd spin-rotational Hamiltonian of HfF$^+$ for precise $e$EDM measurements by Petrov, Alexander N, Skripnikov, Leonid V, Titov, Anatoly V

“…The current constraint on the electron electric dipole moment ($e$EDM), $|d_e|<4.1\times 10^{-30}$ ${e {\cdotp} {\rm cm}}$ (90\% confidence), was recently…”
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