Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method
Shamov, Grigory A, Schreckenbach, Georg
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2005)
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Journal Article
Theoretical Study of the Oxygen Exchange in Uranyl Hydroxide. An Old Riddle Solved?
Shamov, Grigory A, Schreckenbach, Georg
Published in Journal of the American Chemical Society (15.10.2008)
Published in Journal of the American Chemical Society (15.10.2008)
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Journal Article
Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands
Shamov, Grigory A, Schreckenbach, Georg
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.08.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.08.2006)
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Journal Article
Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method
Shamov, Grigory A, Schreckenbach, Georg
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (02.11.2006)
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Journal Article
Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions
Shamov, Grigory A, Budzelaar, Peter H. M, Schreckenbach, Georg
Published in Journal of chemical theory and computation (09.02.2010)
Published in Journal of chemical theory and computation (09.02.2010)
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Journal Article
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
Shamov, Grigory A, Schreckenbach, Georg, Budzelaar, Peter H. M
Published in Journal of chemical theory and computation (09.11.2010)
Published in Journal of chemical theory and computation (09.11.2010)
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Journal Article
Modeling K+ and Ag+ Complexation by Thiacalix[4]arene Amides Using DFT: The Role of Intramolecular Hydrogen Bonding
Shamova, Liliya I, Shamov, Grigory A, Antipin, Igor S, Konovalov, Alexandr I
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.05.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.05.2009)
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Journal Article
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
Shamov, Grigory A, Schreckenbach, Georg, Budzelaar, Peter H. M
Published in Journal of chemical theory and computation (08.03.2011)
Published in Journal of chemical theory and computation (08.03.2011)
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Journal Article
Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)] n+, An = U, Np, Pu and n = 1, 2: A Relativistic Density Functional Study
Shamov, Grigory A, Schreckenbach, Georg, Martin, Richard L, Hay, P. Jeffrey
Published in Inorganic chemistry (03.03.2008)
Published in Inorganic chemistry (03.03.2008)
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Journal Article
A Density Functional Study of the Various Forms of UN 4 O 12 Containing Uranyl Nitrate
Berard, Joel J., Shamov, Grigory A., Schreckenbach, Georg
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.10.2007)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.10.2007)
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Journal Article