Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 25
Results: 12
Spin State Energetics of VGe<sub>n</sub><sup>−/0</sup> (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2103, doi. 10.1002/jcc.25527
- By:
- Publication type:
- Article
Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2079, doi. 10.1002/jcc.25520
- By:
- Publication type:
- Article
A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2067, doi. 10.1002/jcc.25390
- By:
- Publication type:
- Article
CONDON 3.0: An Updated Software Package for Magnetochemical Analysis‐All the Way to Polynuclear Actinide Complexes.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2133, doi. 10.1002/jcc.25389
- By:
- Publication type:
- Article
Reduction of OH vibrational frequencies in amino acids by positron attachment.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2060, doi. 10.1002/jcc.25387
- By:
- Publication type:
- Article
Implementing dimer metadynamics using gromacs.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2126, doi. 10.1002/jcc.25386
- By:
- Publication type:
- Article
Pytim: A python package for the interfacial analysis of molecular simulations.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2118, doi. 10.1002/jcc.25384
- By:
- Publication type:
- Article
Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory data.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2110, doi. 10.1002/jcc.25382
- By:
- Publication type:
- Article
Why different water models predict different structures under 2D confinement.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2051, doi. 10.1002/jcc.25369
- By:
- Publication type:
- Article
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2039, doi. 10.1002/jcc.25360
- By:
- Publication type:
- Article
Cover Image, Volume 39, Issue 25.
- Published in:
- 2018
- Publication type:
- Cover Art
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2018, v. 39, n. 25, p. 2033, doi. 10.1002/jcc.25020
- Publication type:
- Article