The electronic spectroscopy of transition metal di-hydrides H2M(CO)4(M = Fe,Os): a theoretical study based on CASSCF/MS-CASPT2 and TD-DFT (Q61057008)

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

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Computational transition metal chemistry

21 January 2018

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New challenges in quantum chemistry: Quests for accurate calculations for large molecular systems

21 January 2018

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Metal-metal bond length variability in Co(3)(dipyridylamide)(4)Cl(2): bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study

21 January 2018

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UV-visible absorption spectra of [Ru(E)(E')(CO)(2)(iPr-DAB)] (E = E' = SnPh(3) or Cl; E = SnPh(3) or Cl, E' = CH(3); iPr-DAB = N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): combination of CASSCF/CASPT2 and TD-DFT calculations

21 January 2018

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A CASSCF/CASPT2 and TD-DFT Study of the Low-Lying Excited States of η5-CpMn(CO)3

21 January 2018

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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

21 January 2018

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An efficient internally contracted multiconfiguration–reference configuration interaction method

21 January 2018

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Density-Functional Theory for Time-Dependent Systems

21 January 2018

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Time-dependent density-functional theory

21 January 2018

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The Spectroscopy of HMn(CO)(5): A CASSCF/MRCI and CASPT2 ab Initio Study

21 January 2018

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Electronic Structure of the Lowest Excited States of Cr(CO)(4)(2,2'-bipyridine): A CASSCF/CASPT2 Analysis

21 January 2018

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Photodissociation and electronic spectroscopy of [Re(H)(CO)(3)(H-dab)] (H-dab=1,4-diaza-1,3-butadiene): quantum wavepacket dynamics based on ab initio potentials

21 January 2018

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Theoretical study of the vibrational spectra of the transition‐metal carbonyl hydrides HM(CO)5 (M=Mn, Re), H2M(CO)4 (M=Fe, Ru, Os), and HM(CO)4 (M=Co, Rh, Ir)

21 January 2018

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Intramolecular rearrangements in six-coordinate ruthenium and iron dihydrides

21 January 2018

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A two-step uncontracted determinantal effective Hamiltonian-based SO–CI method

21 January 2018

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Molecular structure of the gaseous metal carbonyl hydrides of manganese, iron, and cobalt

21 January 2018

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Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. II

21 January 2018

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Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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