Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 24

Results: 10

GaudiMM: A modular multi-objective platform for molecular modeling.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2118, doi. 10.1002/jcc.24847

By:

Rodríguez‐Guerra Pedregal, Jaime;
Sciortino, Giuseppe;
Guasp, Jordi;
Municoy, Martí;
Maréchal, Jean‐Didier

Publication type:

Article

First-principles modeling of hafnia-based nanotubes.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2088, doi. 10.1002/jcc.24849

By:

Evarestov, Robert A.;
Bandura, Andrei V.;
Porsev, Vitaly V.;
Kovalenko, Alexey V.

Publication type:

Article

Molecular mechanics models for the image charge, a comment on 'including image charge effects in the molecular dynamics simulations of molecules on metal surfaces'.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2127, doi. 10.1002/jcc.24861

By:

Steinmann, Stephan N.;
Fleurat‐Lessard, Paul;
Götz, Andreas W.;
Michel, Carine;
Ferreira de Morais, Rodrigo;
Sautet, Philippe

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2057, doi. 10.1002/jcc.24576
Publication type:: Article

Cover Image, Volume 38, Issue 24.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 24, p. i, doi. 10.1002/jcc.24901
Publication type:: Article

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2063, doi. 10.1002/jcc.24854

By:

Karton, Amir;
Sylvetsky, Nitai;
Martin, Jan M. L.

Publication type:

Article

Reply to 'Molecular mechanics models for the image charge'.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2130, doi. 10.1002/jcc.24855

By:

Corni, Stefano

Publication type:

Article

ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2076, doi. 10.1002/jcc.24856

By:

Díaz, Silvia;
Brela, Mateusz Z.;
Gutiérrez‐Oliva, Soledad;
Toro‐Labbé, Alejandro;
Michalak, Artur

Publication type:

Article

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2100, doi. 10.1002/jcc.24858

By:

Pang, Yujia;
Li, Wenliang;
Zhang, Jingping

Publication type:

Article

Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2108, doi. 10.1002/jcc.24859

By:

Hršak, Dalibor;
Olsen, Jógvan Magnus Haugaard;
Kongsted, Jacob

Publication type:

Article