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:

Tran, Van Tan;
Tran, Quoc Tri

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:

Chen, Wei;
Ferguson, Andrew L.

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:

Inakollu, V. S. Sandeep;
Yu, Haibo

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:

Speldrich, Manfred;
van Leusen, Jan;
Kögerler, Paul

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:

Sugiura, Yutaro;
Suzuki, Kento;
Takayanagi, Toshiyuki;
Kita, Yukiumi;
Tachikawa, Masanori

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:

Nava, M.

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:

Sega, Marcello;
Hantal, György;
Fábián, Balázs;
Jedlovszky, Pál

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:

Roe, Daniel R.;
Cheatham, Thomas E.

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:

Dix, James;
Lue, Leo;
Carbone, Paola

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:

Nakata, Hiroya;
Fedorov, Dmitri G.

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