Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 6
Results: 15
Structural stability of binary Pd34-nMn (M=Cu, Ag, Au) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2268-2
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Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: a DFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2267-3
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Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2266-4
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A simple and operational test for external connectivity of tensors in many-body methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2265-5
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A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment-protein complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2264-6
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Interfacial water at the low-rank coal surface: an experiment and simulation study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2260-x
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On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2259-3
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Theoretical studies of the interfacial charge transfer and the effect of vdW correction on the interaction energy of non-metal doped ZnO and graphene oxide interface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2258-4
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Effects of different electrodes and substituent groups on molecular switching.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2257-5
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Insights into conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2255-7
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Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2254-8
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OCS isomerization and dissociation kinetics from statistical models.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2253-9
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Reactivity of chlorogenic acid toward hydroxyl and methyl peroxy radicals relative to trolox in nonpolar media.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2251-y
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A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2247-7
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Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2246-8
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