Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 1
Results: 18
Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2517-z
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DFT performance in the IQA energy partition of small water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2514-2
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A DFT study on the oxidation of cyclotrisilene by nitrous oxide: the σ- and π-bonds reactivity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2540-0
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A valence bond perspective of the reaction force formalism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2538-7
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Modular bonding picture for aromatic borometallic molecular wheels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2536-9
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Ligand stabilized transient "MNC" and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2532-0
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Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2529-8
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Bonding and electronic structures in dinuclear (X)[(Ind)M2L2] complexes (M = Ni, Pd, L = CO, PEt3, X = Cl, Allyl, Ind = indenyl, Cp = cyclopentadienyl): analogy between four-electron donor ligands
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2526-y
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Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2524-0
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Mechanism analysis of transient ligand-induced β-C–H arylation of α-methyl pentanone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2523-1
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Protein polarization effects in the thermodynamic computation of vibrational Stark shifts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2522-2
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Atomic effective potentials for starting molecular electronic structure calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2521-3
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DFT/TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines: fluorescence sensing mechanism and roles of weak interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2520-4
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First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2519-x
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A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2518-y
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Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2516-0
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Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2513-3
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Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2511-5
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