Works matching IS 1432881X AND DT 2012 AND VI 131 AND IP 4
Results: 17
Is there an exact potential energy surface?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1215-x
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- Article
State-specific complete active space multireference Møller-Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1213-z
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- Article
Effects of molecular dynamics and solvation on the electronic structure of molecular probes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1211-1
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- Article
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1201-3
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- Article
Theoretical simulations of the vibrational predissociation spectra of H and D clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1210-2
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- Article
Theoretical study on the structures and electronic properties of oligo( p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1209-8
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- Article
Density functional theory studies on the Diels-Alder reaction of [3]dendralene with C: an attractive approach for functionalization of fullerene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1128-8
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- Article
From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems.
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- 2012
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- Editorial
Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP- co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1206-y
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- Article
Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1203-1
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- Article
Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1205-z
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- Article
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1204-0
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- Article
Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C-N bond in formamide and its analogs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1178-y
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- Article
Density functional study of substituted (-SH, -S, -OH, -Cl) hydrated ions of Hg.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1174-2
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- Article
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1198-7
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- Article
Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NHCl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1212-0
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- Article
Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1187-x
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- Article