Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 1
Results: 21
Theoretical investigation on the decomposition reaction mechanisms and kinetics of methyl vinyl ether initialized by OH radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2044-0
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- Article
Studying lowest energy structures of carbon clusters by bond-order empirical potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2042-2
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- Article
A minimization principle for transition paths of maximum flux for collective variables.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2041-3
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- Article
Reaction mechanism of cyanoethynyl radical (C3N) with ethylene (C2H4) to form C5H3N and H: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2040-4
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- Article
Why choose 9-cis retinal for therapy of congenital stationary night blindness caused by G90D rhodopsin?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2039-x
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- Article
Coarse-grained modeling of the oil–water–surfactant interface through the local definition of the pressure tensor and interfacial tension.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2038-y
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- Article
Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2037-z
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- Article
The local response of global descriptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2036-0
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- Article
Structural and energetic properties of nitrile–BX3 complexes: substituent effects and their impact on condensed-phase sensitivity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2035-1
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- Article
H2 hitting on graphene supported palladium cluster: molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2033-3
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- Article
Structure, stability and interactions in the complexes of carbonyls with cyanides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2032-4
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- Article
The stability of the double amino acid against decarboxylation in gas and aqueous phases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2031-5
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- Article
Computational scheme to determine local vibrations of large systems using elongation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2030-6
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- Article
Three-state conical intersection optimization methods: development and implementation at QM/MM level.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2029-z
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- Article
Understanding the reaction mechanism of the Lewis acid (MgBr2)-catalysed [3+2] cycloaddition reaction between C-methoxycarbonyl nitrone and 2-propen-1-ol: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2028-0
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- Article
Multi-configuration spin-coupled description of organometallic reactions: a comparative study of the addition of RMBr (M = Mg and Zn) to acetone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2027-1
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- Article
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, AlH+ and AlH-.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2026-2
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- Article
The Beckmann rearrangement in the framework of reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2025-3
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- Article
Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2024-4
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Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy).
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- 2017
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- Publication type:
- Editorial
Electrophilic activation of CO2 in cycloaddition reactions towards a nucleophilic carbenoid intermediate: new defying insights from the Molecular Electron Density Theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 1, p. 1, doi. 10.1007/s00214-016-2022-6
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- Article