Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 11
Results: 24
Computational study on ionic and ion pair methylation reactions of enethiolates and their lithium salts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2379-9
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Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2375-0
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The inverse boundary value problem: application in many-body perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2372-3
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ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2371-4
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Describing transition metal homogeneous catalysis using the random phase approximation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2369-y
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Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2366-1
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Critical assessment of charge transfer estimates in non-covalent graphene doping.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2365-2
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Assessment of a range-separated orbital-optimised random-phase approximation electron correlation method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2363-4
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Scalars, vectors and tensors evolving from slabs to bulk.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2360-7
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Multiple bond breaking with APSG-based correlation methods: comparison of two approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2355-4
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Computational characterization of the herbicide metolachlor and its mono-hydroxylated photodegradation products.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2353-6
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Time-independent density functional theory for degenerate excited states of Coulomb systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2352-7
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Theoretical simulation of experimental imaging results for the isotopic H + CH<sub>4</sub>/CD<sub>4</sub> reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2351-8
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Validation of approximate nonempirical scoring model for menin-mixed lineage leukemia inhibitors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2350-9
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On the theoretical rationalization of intermolecular interactions: insights from DFT energy partitioning schemes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2349-2
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Structure and bonding in NbX<sub>5</sub> X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2348-3
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Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2347-4
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Full-potential DFT study of CO dissociation on Fe-Cu cluster.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2346-5
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The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2345-6
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A reversible numerical integrator of the isokinetic equations of motion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2344-7
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A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2339-4
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Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel-triflate interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2332-y
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Computational study of mbandakamine A: a dimeric naphthylisoquinoline alkaloid with antimalarial activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2323-z
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De glaciēbus or deductive molecular mechanics of ice polymorphs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2322-0
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