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:
- 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:
- 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:
- 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:
- 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:
- 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:
- 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:
- 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:
- 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:
- 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:
- 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