Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 128, Issue 4-6
Results: 42
Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 695, doi. 10.1007/s00214-010-0769-8
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- Article
Molecular mechanism of chorismate mutase activity of promiscuos MbtI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 601, doi. 10.1007/s00214-010-0773-z
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- Article
An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 563, doi. 10.1007/s00214-010-0797-4
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- Article
Causes of energy destabilization in carbon nanotubes with topological defects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 445, doi. 10.1007/s00214-010-0788-5
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- Article
Study of the interaction between aniline and CHCN, CHCl and CHF.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 531, doi. 10.1007/s00214-010-0789-4
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- Article
On the anomaly of the quasiclassical product distributions of the $$\hbox{OH} +\hbox{CO} \rightarrow\hbox{H} +\hbox{CO}_2$$ reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 727, doi. 10.1007/s00214-010-0787-6
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- Article
A study of the relationships between unpaired electron density, spin-density and cumulant matrices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 405, doi. 10.1007/s00214-010-0795-6
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- Article
Kinetics and dynamics study of the H + CCl → HCl( v′, j′) + CCl reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 743, doi. 10.1007/s00214-010-0776-9
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- Article
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 569, doi. 10.1007/s00214-010-0792-9
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- Article
A 3D-analysis of the Cl-benzene dimer solvation by Ar atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 757, doi. 10.1007/s00214-010-0790-y
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- Article
DFT and kinetics study of O/O mixtures reacting over a graphite (0001) basal surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 683, doi. 10.1007/s00214-010-0798-3
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- Article
Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 675, doi. 10.1007/s00214-010-0806-7
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- Article
A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 593, doi. 10.1007/s00214-010-0802-y
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- Article
A density functional theory study of the 'mythic' Lindlar hydrogenation catalyst.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 663, doi. 10.1007/s00214-010-0800-0
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- Article
Assisted intramolecular proton transfer in (uracil)Ca complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 457, doi. 10.1007/s00214-010-0801-z
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- Article
Computational evaluation of pK for oxygenated side chain containing amino acids interacting with Aluminum.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 477, doi. 10.1007/s00214-010-0807-6
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- Article
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 419, doi. 10.1007/s00214-010-0805-8
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- Article
Generalized electron number distribution functions: real space versus orbital space descriptions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 433, doi. 10.1007/s00214-010-0809-4
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- Article
An efficient implementation of a QM-MM method in SIESTA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 825, doi. 10.1007/s00214-010-0816-5
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- Article
Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 555, doi. 10.1007/s00214-010-0817-4
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- Article
Understanding the differences in photochemical properties of substituted aminopyrimidines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 713, doi. 10.1007/s00214-010-0815-6
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- Article
Functionalized pentacenes: a combined theoretical, Raman and UV-Vis spectroscopic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 521, doi. 10.1007/s00214-010-0821-8
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- Article
Current trends in the computational modelling of polyoxometalates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 393, doi. 10.1007/s00214-010-0820-9
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- Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki-Miyaura cross-coupling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 639, doi. 10.1007/s00214-010-0823-6
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- Article
On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 619, doi. 10.1007/s00214-010-0826-3
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- Article
The reaction between HO and (HO) ( n = 1, 3) clusters: reaction mechanisms and tunneling effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 579, doi. 10.1007/s00214-010-0824-5
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- Article
Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 485, doi. 10.1007/s00214-010-0829-0
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- Article
Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 627, doi. 10.1007/s00214-010-0825-4
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- Article
Analysis of the magnetic coupling in nitroxide organic biradicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 505, doi. 10.1007/s00214-010-0831-6
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- Article
Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 541, doi. 10.1007/s00214-010-0830-7
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- Article
Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 769, doi. 10.1007/s00214-010-0832-5
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- Article
Electron delocalization and bond formation under the ELF framework.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 411, doi. 10.1007/s00214-010-0828-1
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- Article
Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 795, doi. 10.1007/s00214-010-0840-5
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- Article
Theoretical study of the role of solvent Stark effect in electron transitions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 783, doi. 10.1007/s00214-010-0839-y
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- Article
Performance of density functional theory on homogeneous gold catalysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 647, doi. 10.1007/s00214-010-0843-2
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- Article
Probing vibrational wave packets in molecular excited states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 735, doi. 10.1007/s00214-010-0853-0
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- Article
On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 705, doi. 10.1007/s00214-010-0854-z
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- Article
Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)-peptide complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 465, doi. 10.1007/s00214-010-0862-z
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- Article
Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 609, doi. 10.1007/s00214-010-0864-x
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- Article
Predicting binding energies of CDK6 inhibitors in the hit-to-lead process.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 807, doi. 10.1007/s00214-010-0857-9
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- Article
A density functional theory study of the manganese-phthalocyanine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 497, doi. 10.1007/s00214-010-0852-1
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- Article
Theoretical and computational chemistry in Spain.
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- 2011
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- Publication type:
- Editorial