Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 11
Results: 18
Photodissociation dynamics of the D2+ ion initiated by several different laser pulses.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1745-0
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On the non-integer number of particles in molecular system domains: treatment and description.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1743-2
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Erratum to: Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4.
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- 2015
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- Correction Notice
Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets.
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- 2015
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- Correction Notice
Assessment of the TCA functional in computational chemistry and solid-state physics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1740-5
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Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1739-y
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Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1738-z
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Determination of the collective modes from the quantum-mechanical time-correlation functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1736-1
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Complex centers of hydrogen in tin dioxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1735-2
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A QM/MM program using frozen localized orbitals and the Huzinaga equation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1734-3
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Heat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1733-4
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Spin contamination and noncollinearity in general complex Hartree–Fock wave functions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1731-6
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Insights into the chemical meanings of the reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1730-7
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Mechanism of the sequential activation of two C–H bonds of a NHC N-methyl group on a triruthenium carbonyl cluster.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1729-0
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Relations between real molecules through abstract molecules: the reference cluster approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1728-1
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Thermodynamic stability of neutral and anionic PFOAs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1725-4
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Gauche effects of glucopyranose by QM/MM-MD simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1722-7
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Combination of many-body perturbation theory and quantum electrodynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1707-6
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