Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 3
Results: 18
Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2227-y
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The oxidation of methanol on hydroxylated m-ZrO<sub>2</sub>(− 1 1 1): a first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2226-z
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The highly excited-state manifold of guanine: calibration for nonlinear electronic spectroscopy simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2225-0
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Energy decomposition analysis of the intermolecular interaction energy between different gas molecules (H<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>O, N<sub>2</sub>, CO<sub>2</sub>, H<sub>2</sub>S, and CO) and selected Li<sup>+</sup>-doped graphitic molecules: DF-SAPT (DFT) calculations
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2224-1
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The optical properties of adenine cation in different oligonucleotides: a PCM/TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2223-2
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Importance of one-parameter hybrid exchange-correlation functionals in band gaps of transition metal and metalloid oxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2222-3
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The isotope effect on charge transport for bithiophene and di(<italic>n</italic>-hexyl)-bithiophene: impacts of deuteration position, deuteration number and side chain substitution position.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2221-4
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Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ∗/nπ∗ decay of thymine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2218-z
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On the convergence of the ccJ-pVXZ and pcJ-n basis sets in CCSD calculations of nuclear spin-spin coupling constants: some difficult cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2217-0
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DFT rationalization of the room-temperature luminescence properties of Ru(bpy)<sub>3</sub><sup>2+</sup> and Ru(tpy)<sub>2</sub><sup>2+</sup>: <sup>3</sup>MLCT-<sup>3</sup>MC minimum energy path from NEB calculations and emission spectra from VRES calculations
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2216-1
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Spin-spin coupling constants in HC≡CXH3 molecules; X=C, Si, Ge, Sn and Pb.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2215-2
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Theoretical calculation of NMR shifts in newly developed antibacterial 4-formylbenzoic acid-based thiazoles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2214-3
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Core excitations of the solid oxygen <italic>ε</italic> phase: periodic hybrid density functional theory studies with localized atomic basis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2213-4
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Structural and optical properties of Ni atoms and Ni55 cluster adsorbed on a rutile TiO2 (110) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2211-6
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The melting limit in sodium clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2210-7
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A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2209-0
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C → N coordination bonds in (CCC) → N<sup><bold>+</bold></sup> <bold>←</bold> (L) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2208-1
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Role and nature of halogen bonding in inhibitor⋅⋅⋅receptor complexes for drug discovery: casein kinase-2 (CK2) inhibition as a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 3, p. 1, doi. 10.1007/s00214-018-2207-2
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