A chemist's guide to valence bond theory.
- Published in:
- 2009
- By:
- Publication type:
- Book Review
Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 16
Results: 23
1
2
Force-field parameters of the Ψ and Φ around glycosidic bonds to oxygen and sulfur atoms.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2656, doi. 10.1002/jcc.21245
- By:
- Publication type:
- Article
3
Refinement of the primary hydration shell model for molecular dynamics simulations of large proteins.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2635, doi. 10.1002/jcc.21246
- By:
- Publication type:
- Article
4
Extension of QM/MM docking and its applications to metalloproteins.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2609, doi. 10.1002/jcc.21270
- By:
- Publication type:
- Article
5
All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2645, doi. 10.1002/jcc.21259
- By:
- Publication type:
- Article
6
Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2583, doi. 10.1002/jcc.21262
- By:
- Publication type:
- Article
7
Theoretical study of the prion protein based on the fragment molecular orbital method.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2594, doi. 10.1002/jcc.21265
- By:
- Publication type:
- Article
8
Linear response theory in dihedral angle space for protein structural change upon ligand binding.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2602, doi. 10.1002/jcc.21269
- By:
- Publication type:
- Article
9
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2785, doi. 10.1002/jcc.21256
- By:
- Publication type:
- Article
10
The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2617, doi. 10.1002/jcc.21271
- By:
- Publication type:
- Article
11
Roles of K151 and D180 in L-2-haloacid dehalogenase from Pseudomonas sp. YL: Analysis by molecular dynamics and ab initio fragment molecular orbital calculations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2625, doi. 10.1002/jcc.21273
- By:
- Publication type:
- Article
12
Structural and dynamical properties of the V<sup>3+</sup> ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2777, doi. 10.1002/jcc.21278
- By:
- Publication type:
- Article
13
DFT study of the carbon- and nitrogen-pivot lariat crown ethers and their complexes with alkali metal cations: Na<sup>+</sup>, K<sup>+</sup>.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2674, doi. 10.1002/jcc.21282
- By:
- Publication type:
- Article
14
Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2723, doi. 10.1002/jcc.21297
- By:
- Publication type:
- Article
15
Effect of metal ions on radical type and proton-coupled electron transfer channel: σ-Radical vs π-radical and σ-channel vs π-channel in the imide units.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2694, doi. 10.1002/jcc.21284
- By:
- Publication type:
- Article
16
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2764, doi. 10.1002/jcc.21291
- By:
- Publication type:
- Article
17
Conformational analysis of hydroxymatairesinol in aqueous solution with molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2666, doi. 10.1002/jcc.21293
- By:
- Publication type:
- Article
18
Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2706, doi. 10.1002/jcc.21296
- By:
- Publication type:
- Article
19
First-principles calculations on the energetics, electronic structures and magnetism of SrFeO<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2684, doi. 10.1002/jcc.21283
- By:
- Publication type:
- Article
20
QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2712, doi. 10.1002/jcc.21298
- By:
- Publication type:
- Article
21
Evaluation of the searching abilities of HBOP and HBSITE for binding pocket detection.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2728, doi. 10.1002/jcc.21299
- By:
- Publication type:
- Article
22
Geometric similarity between protein–RNA interfaces.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2738, doi. 10.1002/jcc.21300
- By:
- Publication type:
- Article
23
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for zinc complexes.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2752, doi. 10.1002/jcc.21304
- By:
- Publication type:
- Article