Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 6
Results: 10
Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2100-4
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Aminolysis of a model carbamate insecticide: a theoretical reaction mechanism study of carbaryl via an isocyanate intermediate.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2102-2
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Importance of eigenvector sign consistency in computations of expectation values via mixed quantum-classical surface-hopping dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2105-z
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Microscopic analysis of AgCl polymorphism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2101-3
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Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and 'on water': a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2103-1
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Insight into substituent effects on the hydrolysis of amidines by a microhydration model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2099-6
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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2096-9
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Probing optical properties of thiophene derivatives for two-photon absorption.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2094-y
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Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2095-x
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First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2098-7
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