Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 16

Results: 10

Cover Image, Volume 39, Issue 16.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 16, p. i, doi. 10.1002/jcc.25344
Publication type:: Article

<italic>TopoMS</italic>: Comprehensive topological exploration for molecular and condensed‐matter systems.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 936, doi. 10.1002/jcc.25181

By:

Bhatia, Harsh;
Gyulassy, Attila G.;
Lordi, Vincenzo;
Pask, John E.;
Pascucci, Valerio;
Bremer, Peer‐Timo

Publication type:

Article

Negative influence of p<italic>K</italic><sub>a</sub> on activation energy barrier: A case study for double proton transfer reaction in inorganic acid dimers.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 993, doi. 10.1002/jcc.25177

By:

Parida, Rakesh;
Giri, Santanab

Publication type:

Article

Study of the affinity between the protein kinase PKA and homoarginine‐containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 986, doi. 10.1002/jcc.25176

By:

Mena‐Ulecia, Karel;
Gonzalez‐Norambuena, Fabian;
Vergara‐Jaque, Ariela;
Poblete, Horacio;
Tiznado, William;
Caballero, Julio

Publication type:

Article

FALDI‐based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 973, doi. 10.1002/jcc.25175

By:

de Lange, Jurgens H.;
van Niekerk, Daniel M. E.;
Cukrowski, Ignacy

Publication type:

Article

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal–organic frameworks.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 999, doi. 10.1002/jcc.25173

By:

Vanduyfhuys, Louis;
Vandenbrande, Steven;
Wieme, Jelle;
Waroquier, Michel;
Verstraelen, Toon;
Van Speybroeck, Veronique

Publication type:

Article

All‐electron relativistic computations on the low‐lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin–orbit coupling effects.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 964, doi. 10.1002/jcc.25171

By:

Kondo, Yusuke;
Kobayashi, Masato;
Akama, Tomoko;
Noro, Takeshi;
Taketsugu, Tetsuya

Publication type:

Article

Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 931, doi. 10.1002/jcc.25169

By:

Shiraogawa, Takafumi;
Ehara, Masahiro;
Jurinovich, Sandro;
Cupellini, Lorenzo;
Mennucci, Benedetta

Publication type:

Article

Interpretation of ANN‐based QSAR models for prediction of antioxidant activity of flavonoids.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 953, doi. 10.1002/jcc.25168

By:

Žuvela, Petar;
David, Jonathan;
Wong, Ming Wah

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 16, p. 925, doi. 10.1002/jcc.24984
Publication type:: Article