Works matching IS 1432881X AND DT 2011 AND VI 130 AND IP 2/3
Results: 44
An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 153, doi. 10.1007/s00214-011-0944-6
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- Article
Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 161, doi. 10.1007/s00214-011-0949-1
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- Article
An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 187, doi. 10.1007/s00214-011-0953-5
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- Article
Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 175, doi. 10.1007/s00214-011-0950-8
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- Article
First-principles studies on doped graphene as anode materials in lithium-ion batteries.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 209, doi. 10.1007/s00214-011-0961-5
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- Article
The role of the heteroatom ( X = Si, P, and S) on the reactivity of {γ-[(HO)Ru(μ-OH)Ru(HO)][ XWO]} with the O molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 197, doi. 10.1007/s00214-011-0959-z
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- Article
Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 215, doi. 10.1007/s00214-011-0962-4
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- Article
Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 237, doi. 10.1007/s00214-011-0966-0
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- Article
Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 227, doi. 10.1007/s00214-011-0963-3
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- Article
Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 251, doi. 10.1007/s00214-011-0967-z
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- Article
Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg, Cd, and Zn) and neutral and deprotonated cysteines.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 279, doi. 10.1007/s00214-011-0975-z
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- Article
A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 305, doi. 10.1007/s00214-011-0977-x
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- Publication type:
- Article
MPI/OpenMP hybrid parallel implementation of second-order Møller-Plesset perturbation theory using numerical quadratures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 317, doi. 10.1007/s00214-011-0980-2
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- Article
Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 299, doi. 10.1007/s00214-011-0976-y
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- Article
The effects of orbital interactions on the geometries of some annelated benzenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 261, doi. 10.1007/s00214-011-0970-4
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- Article
Structures and bonding situation of PbX (X = H, F, Cl, Br and I).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 269, doi. 10.1007/s00214-011-0974-0
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- Article
DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH=CHOLi + CHCl + (THF).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 323, doi. 10.1007/s00214-011-0981-1
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- Article
Adsorption of catechol on a wet silica surface: density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 333, doi. 10.1007/s00214-011-0982-0
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- Publication type:
- Article
Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p- n junctions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 353, doi. 10.1007/s00214-011-0990-0
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- Article
What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (HO) ( n = 1-10).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 341, doi. 10.1007/s00214-011-0989-6
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- Article
An MD simulation of the decoy action of Epstein-Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 401, doi. 10.1007/s00214-011-1006-9
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- Article
Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 371, doi. 10.1007/s00214-011-1001-1
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- Publication type:
- Article
Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn-Sham calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 361, doi. 10.1007/s00214-011-0999-4
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- Publication type:
- Article
Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: implementation and application.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 411, doi. 10.1007/s00214-011-1008-7
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- Article
Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 385, doi. 10.1007/s00214-011-1004-y
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- Article
Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 393, doi. 10.1007/s00214-011-1005-x
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- Article
A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 419, doi. 10.1007/s00214-011-1009-6
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- Publication type:
- Article
Application of resolution of identity approximation of second-order Møller-Plesset perturbation theory to three-body fragment molecular orbital method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 449, doi. 10.1007/s00214-011-1021-x
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- Publication type:
- Article
Role of hydrogen bonds in acid-catalyzed hydrolyses of esters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 429, doi. 10.1007/s00214-011-1019-4
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- Publication type:
- Article
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal-organic framework: its theoretical evaluation and understanding of determining factors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 475, doi. 10.1007/s00214-011-1025-6
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- Article
Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 463, doi. 10.1007/s00214-011-1024-7
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- Publication type:
- Article
Tuning graphene nanoribbon field effect transistors via controlling doping level.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 483, doi. 10.1007/s00214-011-1026-5
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- Article
QM/MM investigation of the degradation mechanism of the electron-transporting layer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 439, doi. 10.1007/s00214-011-1020-y
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- Article
'Gold standard' coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 491, doi. 10.1007/s00214-011-1029-2
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- Article
The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 507, doi. 10.1007/s00214-011-1035-4
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- Article
Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 501, doi. 10.1007/s00214-011-1030-9
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- Article
High-pressure transitions in bulk mercury: a density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 455, doi. 10.1007/s00214-011-1023-8
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- Article
Water trimer cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 543, doi. 10.1007/s00214-011-1047-0
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- Article
Electronic stress tensor analysis of hydrogenated palladium clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 531, doi. 10.1007/s00214-011-1044-3
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- Publication type:
- Article
Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 555, doi. 10.1007/s00214-011-1056-z
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- Article
Calculated relative yields for ScS@C and YS@C.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 549, doi. 10.1007/s00214-011-1051-4
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- Article
Higher-order correlated calculations based on fragment molecular orbital scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 515, doi. 10.1007/s00214-011-1036-3
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- Article
Theoretical study of the V(F) + NO(Π) → VO(Σ) + N(S°) reaction compared with the Sc(D) and Ti(F) cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 563, doi. 10.1007/s00214-011-1061-2
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- Article
A Festschrift in honor of Shigeru Nagase.
- Published in:
- 2011
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- Publication type:
- Editorial