The Experts below are selected from a list of 1569 Experts worldwide ranked by ideXlab platform
Zhenhua Chen - One of the best experts on this subject based on the ideXlab platform.
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The application of cholesky decomposition in Valence Bond Calculation.
Journal of computational chemistry, 2016Co-Authors: Xiping Gong, Zhenhua ChenAbstract:The Cholesky decomposition (CD) technique, used to approximate the two-electron repulsion integrals (ERIs), is applied to the Valence Bond self-consistent field (VBSCF) method. Test Calculations on ethylene, C2 n H2 n +2 , and C2 n H4 n -2 molecules (n = 1-7) show that the performance of the VBSCF method is much improved using the CD technique, and thus, the integral transformation from basis functions to VB orbitals is no longer the bottleneck in VBSCF Calculations. The errors of the CD-based ERIs and of the total energy are controlled by the CD threshold, for which a value of 10(-6) ensures to control the total energy error within 10(-6) Hartree. © 2016 Wiley Periodicals, Inc.
Xiping Gong - One of the best experts on this subject based on the ideXlab platform.
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The application of cholesky decomposition in Valence Bond Calculation.
Journal of computational chemistry, 2016Co-Authors: Xiping Gong, Zhenhua ChenAbstract:The Cholesky decomposition (CD) technique, used to approximate the two-electron repulsion integrals (ERIs), is applied to the Valence Bond self-consistent field (VBSCF) method. Test Calculations on ethylene, C2 n H2 n +2 , and C2 n H4 n -2 molecules (n = 1-7) show that the performance of the VBSCF method is much improved using the CD technique, and thus, the integral transformation from basis functions to VB orbitals is no longer the bottleneck in VBSCF Calculations. The errors of the CD-based ERIs and of the total energy are controlled by the CD threshold, for which a value of 10(-6) ensures to control the total energy error within 10(-6) Hartree. © 2016 Wiley Periodicals, Inc.
Marek Nečas - One of the best experts on this subject based on the ideXlab platform.
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The first X-ray crystal structure of a mercury(II) complex with an SP(N)3-based ligand: Synthesis and crystal structure of SP(NC5H10)3 and [Hg{SP(NC5H10)3}Cl2]2
2018Co-Authors: Maryam Taherzadeh, Mehrdad Pourayoubi, Marek NečasAbstract:The synthesis, spectral characteristics (IR and NMR), elemental analysis and X-ray crystal structure of phosphorothioic triamide SP(NC5H10)3 (1) and its dinuclear mercury(II) complex [Hg2(μ-Cl)2(Cl)2{SP(NC5H10)3}2] (2) were investigated. A survey using the Cambridge Structural Database (CSD, version 5.38, May 2017) shows structures of coordination compounds of Au, Ag, Cd, Cu, Li, Mo, Ni, Pd, Te, Ti, Zn, and Zr with sulfur-donor SP(N)3-based ligands; the complex 2 is the first example of a mercury complex with the SP(N)3-based ligand studied by X-ray crystallography. Valence Bond Calculation was performed for the Hg–S Bond in 2 and compared with the Hg–O Bond in the only structure with a Cl2Hg–OP(N)3 structural motive in the CSD. The Calculation confirms a more covalent nature of the Hg–S Bond with respect to the Hg–O Bond made by the EP(N)3-based ligands (E = S, O). The supramolecular structures based on C–H···S = P contacts in 1 and C–H···SP and C–H···Cl–Hg assemblies in 2 are discussed.
Maryam Taherzadeh - One of the best experts on this subject based on the ideXlab platform.
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The first X-ray crystal structure of a mercury(II) complex with an SP(N)3-based ligand: Synthesis and crystal structure of SP(NC5H10)3 and [Hg{SP(NC5H10)3}Cl2]2
2018Co-Authors: Maryam Taherzadeh, Mehrdad Pourayoubi, Marek NečasAbstract:The synthesis, spectral characteristics (IR and NMR), elemental analysis and X-ray crystal structure of phosphorothioic triamide SP(NC5H10)3 (1) and its dinuclear mercury(II) complex [Hg2(μ-Cl)2(Cl)2{SP(NC5H10)3}2] (2) were investigated. A survey using the Cambridge Structural Database (CSD, version 5.38, May 2017) shows structures of coordination compounds of Au, Ag, Cd, Cu, Li, Mo, Ni, Pd, Te, Ti, Zn, and Zr with sulfur-donor SP(N)3-based ligands; the complex 2 is the first example of a mercury complex with the SP(N)3-based ligand studied by X-ray crystallography. Valence Bond Calculation was performed for the Hg–S Bond in 2 and compared with the Hg–O Bond in the only structure with a Cl2Hg–OP(N)3 structural motive in the CSD. The Calculation confirms a more covalent nature of the Hg–S Bond with respect to the Hg–O Bond made by the EP(N)3-based ligands (E = S, O). The supramolecular structures based on C–H···S = P contacts in 1 and C–H···SP and C–H···Cl–Hg assemblies in 2 are discussed.
I. Tupitsyn - One of the best experts on this subject based on the ideXlab platform.
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ALL-ELECTRON CI Valence-Bond Calculation OF CARBIDE TRANSITION METAL MOLECULE: PdC
1998Co-Authors: S. Kotochigova, I. TupitsynAbstract:Author Institution: National Institute of Standards and Technology, Gaithersburg; Physics Department, St. Petersburg University
