Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 7
Results: 26
What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02639-3
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Correction to: On fractional charge in molecules and materials.
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- 2020
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- Correction Notice
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02637-5
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- Article
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02636-6
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- Article
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02635-7
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- Article
Molecular hydration of carbohydrates: quantum chemical study of xylofuranose–(H2O)n clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02634-8
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- Article
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02633-9
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- Article
On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02632-w
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- Article
Quantitative assessment of intramolecular hydrogen bonds in neutral histidine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02631-x
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- Article
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02630-y
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- Article
Coordination's preference and electronic structure of N-heterocyclic carbene–monometallic complexes: DFT evaluation of σ-bonding and π-backbonding interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02628-6
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- Article
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02627-7
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- Article
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02626-8
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- Article
An ab initio study of some hydrogen-bonded complexes of chloroform and bromoform: red-shifted or blue-shifted hydrogen bonds?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02625-9
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- Article
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02624-w
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- Article
Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02623-x
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- Article
Relativistic effects on the energetic stability of Pb5 clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02622-y
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- Article
Theoretical VCD response in the C-H stretching region of methyl α and β L-Fucopyranoside: a different behavior from monosaccharides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02621-z
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Effect of chitosan/albendazole nanocarriers' solvation by molecular dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02620-0
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Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02619-7
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- Article
The investigation on ibuprofen methyl ester isomerization as a fundamental stage in the preparation of antipyretic medicine (R)-ibuprofen: a computational insight.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02618-8
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Structure, stability and bonding features of AlnSim clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02616-w
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- Article
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02613-z
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On the chemical potential of the hydrogen atom.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02611-1
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- Article
Effects of Cr doping in δ-MoN: structural, magnetic and spin transport properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02608-w
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DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02607-x
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- Article