Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 6

Results: 9

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 313, doi. 10.1002/jcc.24540
Publication type:: Article

How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 370, doi. 10.1002/jcc.24669

By:

Karton, Amir

Publication type:

Article

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 319, doi. 10.1002/jcc.24683

By:

Pagliai, Marco;
Mancini, Giordano;
Carnimeo, Ivan;
De Mitri, Nicola;
Barone, Vincenzo

Publication type:

Article

Toward amino acid typing for proteins in FFLUX.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 336, doi. 10.1002/jcc.24686

By:

Fletcher, Timothy L.;
Popelier, Paul L. A.

Publication type:

Article

Implementation of the Bethe−Salpeter equation in the TURBOMOLE program.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 383, doi. 10.1002/jcc.24688

By:

Krause, Katharina;
Klopper, Wim

Publication type:

Article

Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 359, doi. 10.1002/jcc.24689

By:

Jorge, Miguel

Publication type:

Article

Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane models.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 346, doi. 10.1002/jcc.24690

By:

Jorge, Miguel;
Garrido, Nuno M.;
Simões, Carlos J. V.;
Silva, Cândida G.;
Brito, Rui M. M.

Publication type:

Article

pyMolDyn: Identification, structure, and properties of cavities/vacancies in condensed matter and molecules.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 6, p. 389, doi. 10.1002/jcc.24697

By:

Heimbach, Ingo;
Rhiem, Florian;
Beule, Fabian;
Knodt, David;
Heinen, Josef;
Jones, Robert O.

Publication type:

Article

Cover Image, Volume 38, Issue 6.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 6, p. i, doi. 10.1002/jcc.24726
Publication type:: Article