Works matching IS 1432881X AND DT 2007 AND VI 118 AND IP 1
Results: 29
About the intrinsic photochemical properties of the 11-cis retinal chromophore: computational clues for a trap state and a lever effect in Rhodopsin catalysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 173, doi. 10.1007/s00214-007-0259-9
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- Article
Quantum dynamics of H atom transmission across carbon nanotubes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 47, doi. 10.1007/s00214-006-0241-y
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- Article
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 143, doi. 10.1007/s00214-007-0257-y
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- Article
Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 129, doi. 10.1007/s00214-007-0255-0
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- Article
Nonlinear optical properties of C<sub>60</sub> with explicit time-dependent electron dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 99, doi. 10.1007/s00214-007-0251-4
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- Article
Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 81, doi. 10.1007/s00214-007-0246-1
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- Article
The ring current in cyclopropane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 123, doi. 10.1007/s00214-007-0253-2
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- Article
Intramolecular interactions and cis peptidic bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 165, doi. 10.1007/s00214-007-0258-x
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- Article
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 9, doi. 10.1007/s00214-006-0237-7
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- Article
A computer simulation of model discotic dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 203, doi. 10.1007/s00214-007-0271-0
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- Article
Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 185, doi. 10.1007/s00214-007-0273-y
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- Article
Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 211, doi. 10.1007/s00214-007-0272-z
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- Article
New computational evidence for the catalytic mechanism of carbonic anhydrase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 193, doi. 10.1007/s00214-007-0274-x
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- Article
Protonated acetylene revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 75, doi. 10.1007/s00214-006-0242-x
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- Article
Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 113, doi. 10.1007/s00214-007-0248-z
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- Article
Magnetotropicity of phosphole and its arsenic analogue.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 89, doi. 10.1007/s00214-007-0247-0
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- Article
C<sub>6</sub> dispersion coefficients from reduced dipole pseudospectra.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 107, doi. 10.1007/s00214-007-0252-3
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- Article
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 53, doi. 10.1007/s00214-006-0240-z
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- Article
SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 67, doi. 10.1007/s00214-006-0238-6
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- Article
Rank-1 approximation to the van der Waals interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 135, doi. 10.1007/s00214-007-0256-z
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- Article
Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 149, doi. 10.1007/s00214-007-0254-1
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- Article
A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 219, doi. 10.1007/s00214-007-0275-9
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- Article
The constitution of 2-hydroxypyridine in aqueous solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 265, doi. 10.1007/s00214-007-0321-7
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- Article
An analytical second-order description of the S<sub> 0 </sub>/S<sub> 1 </sub> intersection seam: fulvene revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 241, doi. 10.1007/s00214-007-0320-8
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- Article
Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 271, doi. 10.1007/s00214-007-0319-1
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- Article
Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 253, doi. 10.1007/s00214-007-0318-2
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- Article
Preface.
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- 2007
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- Publication type:
- Editorial
A multireference perturbation theory study on the vertical electronic spectrum of thiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 35, doi. 10.1007/s00214-006-0239-5
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- Article
Potential energy surface and kinetics of the helix–coil transition in a 33-peptide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 25, doi. 10.1007/s00214-006-0243-9
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- Publication type:
- Article