Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 26

Results: 12

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme‐Pressure Polarizable Continuum Model.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2243, doi. 10.1002/jcc.25544

By:

Cammi, Roberto;
Chen, Bo;
Rahm, Martin

Publication type:

Article

PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2251, doi. 10.1002/jcc.25543

By:

Stoliaroff, Adrien;
Jobic, Stéphane;
Latouche, Camille

Publication type:

Article

Comparison of free‐energy methods using a tripeptide‐water model system.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2226, doi. 10.1002/jcc.25537

By:

Maurer, Manuela;
Hansen, Niels;
Oostenbrink, Chris

Publication type:

Article

Methods for the Simulation of the Slowing of Low‐Energy Electrons in Water.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2217, doi. 10.1002/jcc.25536

By:

Smith, Marisa E.;
Green, N. J. B.;
Pimblott, S. M.

Publication type:

Article

Single‐sequence‐based prediction of protein secondary structures and solvent accessibility by deep whole‐sequence learning.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2210, doi. 10.1002/jcc.25534

By:

Heffernan, Rhys;
Paliwal, Kuldip;
Lyons, James;
Singh, Jaswinder;
Yang, Yuedong;
Zhou, Yaoqi

Publication type:

Article

Probing vibrational coupling via a grid‐based quantum approach—an efficient strategy for accurate calculations of localized normal modes in solid‐state systems.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2196, doi. 10.1002/jcc.25533

By:

Kuenzer, Ulrich;
Klotz, Martin;
Hofer, Thomas S.

Publication type:

Article

Bond paths between distant atoms do not necessarily indicate dominant interactions.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2183, doi. 10.1002/jcc.25532

By:

Jabłoński, Mirosław

Publication type:

Article

Double‐buffered, heterogeneous CPU + GPU integral digestion algorithm for single‐excitation calculations involving a large number of excited states.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2173, doi. 10.1002/jcc.25531

By:

Morrison, Adrian F.;
Epifanovsky, Evgeny;
Herbert, John M.

Publication type:

Article

Infrared and Raman active vibrational modes in MoS<sub>2</sub>‐based nanotubes: Symmetry analysis and first‐principles calculations.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2163, doi. 10.1002/jcc.25530

By:

Evarestov, Robert A.;
Bandura, Andrei V.

Publication type:

Article

Stepwise basis set selection.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2153, doi. 10.1002/jcc.25363

By:

Li, M. W.;
Zimmerman, P. M.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2148, doi. 10.1002/jcc.25027
Publication type:: Article

Cover Image, Volume 39, Issue 26.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 26, p. C1, doi. 10.1002/jcc.25388
Publication type:: Article