Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 4

Results: 13

Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 391, doi. 10.1002/jcc.21976

By:

Logsdail, Andrew J.;
Li, Z. Y.;
Johnston, Roy L.

Publication type:

Article

On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 442, doi. 10.1002/jcc.21987

By:

Marques, J. M. C.;
Pais, A. A. C. C.;
Abreu, P. E.

Publication type:

Article

Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e− + F2 → F.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 355, doi. 10.1002/jcc.21958

By:

Honigmann, Michael;
Buenker, Robert J.;
Liebermann, Heinz-Peter

Publication type:

Article

Understanding cross-boundary events in ONIOM QM:QM' calculations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 406, doi. 10.1002/jcc.21982

By:

Lundberg, Marcus

Publication type:

Article

Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 379, doi. 10.1002/jcc.21975

By:

Liu, Cui;
Zhao, Dong-Xia;
Yang, Zhong-Zhi

Publication type:

Article

Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 435, doi. 10.1002/jcc.21986

By:

Vardi-Kilshtain, Alexandra;
Azuri, Asaf;
Major, Dan Thomas

Publication type:

Article

Ab Initio direct classical trajectory investigation on the SN2 reaction of F− with NH2F: Nonstatistical central barrier recrossing dynamics.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 401, doi. 10.1002/jcc.21979

By:

Yu, Feng

Publication type:

Article

Modeling nonlinear optics of nanosystems with sum-over-states model.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 466, doi. 10.1002/jcc.21992

By:

Tian, Wei Quan

Publication type:

Article

A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 425, doi. 10.1002/jcc.21985

By:

Pan, Sudip;
Giri, Santanab;
Chattaraj, Pratim K.

Publication type:

Article

Convergence and error estimation in free energy calculations using the weighted histogram analysis method.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 453, doi. 10.1002/jcc.21989

By:

Zhu, Fangqiang;
Hummer, Gerhard

Publication type:

Article

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 363, doi. 10.1002/jcc.21962

By:

Meier, Katharina;
Thiel, Walter;
van Gunsteren, Wilfred F.

Publication type:

Article

Structure and properties of the aluminum borates Al(BO2) n and Al(BO2) n−, ( n = 1-4).

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 416, doi. 10.1002/jcc.21984

By:

Gutsev, Gennady L.;
Weatherford, Charles A.;
Johnson, Lewis E.;
Jena, Purusottam

Publication type:

Article

Durandal: Fast exact clustering of protein decoys.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 4, p. 471, doi. 10.1002/jcc.21988

By:

Berenger, Francois;
Shrestha, Rojan;
Zhou, Yong;
Simoncini, David;
Zhang, Kam Y. J.

Publication type:

Article

Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 4

Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images.

On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e<sup>−</sup> + F<sub>2</sub> → F.

Understanding cross-boundary events in ONIOM QM:QM' calculations.

Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds system.

Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations.

Ab Initio direct classical trajectory investigation on the S<sub>N</sub>2 reaction of F<sup>−</sup> with NH<sub>2</sub>F: Nonstatistical central barrier recrossing dynamics.

Modeling nonlinear optics of nanosystems with sum-over-states model.

A computational study on the hydrogen adsorption capacity of various lithium-Doped boron hydrides.

Convergence and error estimation in free energy calculations using the weighted histogram analysis method.

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.

Structure and properties of the aluminum borates Al(BO<sub>2</sub>)<sub> n</sub> and Al(BO<sub>2</sub>)<sub> n</sub><sup>−</sup>, ( n = 1-4).

Durandal: Fast exact clustering of protein decoys.