Hydrogen uptake capacity of C<sub>2</sub>H<sub>4</sub>Sc and its ions: A density functional study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1656, doi. 10.1002/jcc.21449
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 8
Results: 26
1
2
A new unconventional halogen bond C&bond;X···H&bond;M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1662, doi. 10.1002/jcc.21451
- By:
- Publication type:
- Article
3
Global minimum geometries of acetylene clusters (HCCH)<sub>n</sub> with n ≤ 55 obtained by a heuristic method combined with geometrical perturbations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1699, doi. 10.1002/jcc.21457
- By:
- Publication type:
- Article
4
New implementations of MRCI in semiempirical frameworks.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1752, doi. 10.1002/jcc.21464
- By:
- Publication type:
- Article
5
Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of α-keto acids.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1592, doi. 10.1002/jcc.21356
- By:
- Publication type:
- Article
6
QM/MM study of the absorption spectra of DsRed.M1 chromophores.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1603, doi. 10.1002/jcc.21443
- By:
- Publication type:
- Article
7
A first-principles study on the existence and structures of the lighter alkaline-earth pernitrides.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1613, doi. 10.1002/jcc.21444
- By:
- Publication type:
- Article
8
Selective oxidation of styrene on an oxygen-adsorbed Cu(111): A comparison with Au(111).
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1618, doi. 10.1002/jcc.21445
- By:
- Publication type:
- Article
9
A first-order system least-squares finite element method for the Poisson-Boltzmann equation.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1625, doi. 10.1002/jcc.21446
- By:
- Publication type:
- Article
10
A GPU solvent–solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1636, doi. 10.1002/jcc.21447
- By:
- Publication type:
- Article
11
Coarse-grained model of nucleic acid bases.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1644, doi. 10.1002/jcc.21448
- By:
- Publication type:
- Article
12
Basic ingredients of free energy calculations: A review.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1569, doi. 10.1002/jcc.21450
- By:
- Publication type:
- Article
13
Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1670, doi. 10.1002/jcc.21453
- By:
- Publication type:
- Article
14
Thermal dissociation of tripropylamine as the first step in the growth of carbon nanotubes inside AlPO<sub>4</sub>-5 channels.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1681, doi. 10.1002/jcc.21454
- By:
- Publication type:
- Article
15
Assessment of linear finite-difference Poisson–Boltzmann solvers.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1689, doi. 10.1002/jcc.21456
- By:
- Publication type:
- Article
16
Quantum chemical modeling of enzymatic reactions: The case of histone lysine methyltransferase.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1707, doi. 10.1002/jcc.21458
- By:
- Publication type:
- Article
17
Nonclassical fullerenes with a heptagon violating the pentagon adjacency penalty rule.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1715, doi. 10.1002/jcc.21459
- By:
- Publication type:
- Article
18
Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1722, doi. 10.1002/jcc.21460
- By:
- Publication type:
- Article
19
Describing electron correlation effects in the framework of the elongation method—Elongation-MP2: Formalism, implementation and efficiency.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1733, doi. 10.1002/jcc.21462
- By:
- Publication type:
- Article
20
Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1741, doi. 10.1002/jcc.21463
- By:
- Publication type:
- Article
21
TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: Excited-state proton transfer.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1759, doi. 10.1002/jcc.21466
- By:
- Publication type:
- Article
22
Prediction of interactiveness between small molecules and enzymes by combining gene ontology and compound similarity.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1766, doi. 10.1002/jcc.21467
- By:
- Publication type:
- Article
23
Ab initio periodic study of the conformational behavior of glycine helical homopeptides.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1777, doi. 10.1002/jcc.21468
- By:
- Publication type:
- Article
24
An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1785, doi. 10.1002/jcc.21469
- By:
- Publication type:
- Article
25
A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1583, doi. 10.1002/jcc.21502
- By:
- Publication type:
- Article
26
Book review: The Periodic Table: Its Story and Its Significance.
- Published in:
- 2010
- By:
- Publication type:
- Book Review