Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principles.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 306, doi. 10.1002/jcc.21622
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 2
Results: 20
1
2
Geometrically associative yet electronically dissociative character in the transition state of enzymatic reversible phosphorylation.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 260, doi. 10.1002/jcc.21615
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- Publication type:
- Article
3
A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanics.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 226, doi. 10.1002/jcc.21608
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- Publication type:
- Article
4
Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 279, doi. 10.1002/jcc.21619
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- Publication type:
- Article
5
Optimization of a molecular mechanics force field for polyoxometalates based on a genetic algorithm.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 240, doi. 10.1002/jcc.21610
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- Publication type:
- Article
6
Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts.
- Published in:
- 2011
- By:
- Publication type:
- Erratum
7
New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 248, doi. 10.1002/jcc.21614
- By:
- Publication type:
- Article
8
An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 338, doi. 10.1002/jcc.21625
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- Publication type:
- Article
9
Comment on 'A stationary-wave model of enzyme catalysis' by Carlo Canepa.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 368, doi. 10.1002/jcc.21618
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- Publication type:
- Article
10
Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 356, doi. 10.1002/jcc.21629
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- Publication type:
- Article
11
A fast and accurate algorithm for QTAIM integration in solids.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 291, doi. 10.1002/jcc.21620
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- Publication type:
- Article
12
Bridging gold: B-Au-B three-center-two-electron bonds in electron-deficient B.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 218, doi. 10.1002/jcc.21602
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- Publication type:
- Article
13
Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 325, doi. 10.1002/jcc.21624
- By:
- Publication type:
- Article
14
Reply to the comment on 'A stationary-wave model of enzyme catalysis'.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 370, doi. 10.1002/jcc.21617
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- Publication type:
- Article
15
Characterizing amyloid-beta protein misfolding from molecular dynamics simulations with explicit water.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 349, doi. 10.1002/jcc.21628
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- Publication type:
- Article
16
Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 315, doi. 10.1002/jcc.21623
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- Publication type:
- Article
17
Supersecondary structure prediction using Chou's pseudo amino acid composition.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 271, doi. 10.1002/jcc.21616
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- Publication type:
- Article
18
Computing ensembles of transitions from stable states: Dynamic importance sampling.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 196, doi. 10.1002/jcc.21564
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- Publication type:
- Article
19
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 187, doi. 10.1002/jcc.21546
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- Publication type:
- Article
20
The flexible alignment of molecular structures using simulated annealing with weighted Lagrangian multipliers.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 2, p. 210, doi. 10.1002/jcc.21586
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- Publication type:
- Article