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