Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 10

Results: 8

Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 676, doi. 10.1002/jcc.26488

By:

Jiménez‐Grávalos, Fernando;
Gallegos, Miguel;
Martín Pendás, Ángel;
Novikov, Alexander S.

Publication type:

Article

The CH···HC interaction in biphenyl is a delocalized, molecular‐wide and entirely non‐classical interaction: Results from FALDI analysis.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 706, doi. 10.1002/jcc.26491

By:

Bates, Thomas G.;
Lange, Jurgens H.;
Cukrowski, Ignacy

Publication type:

Article

Cover Image.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. C1, doi. 10.1002/jcc.26515

By:

Azevedo Santos, Lucas;
Ramalho, Teodorico C.;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

New strontium titanate polymorphs under high pressure.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 699, doi. 10.1002/jcc.26490

By:

Rahmatizad Khajehpasha, Ehsan;
Goedecker, Stefan;
Ghasemi, S. Alireza

Publication type:

Article

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 688, doi. 10.1002/jcc.26489

By:

Azevedo Santos, Lucas;
Ramalho, Teodorico C.;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Electrostatically embedded molecules‐in‐molecules approach and its application to molecular clusters.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 719, doi. 10.1002/jcc.26492

By:

Tripathy, Vikrant;
Saha, Arjun;
Raghavachari, Krishnan

Publication type:

Article

Anisotropic numerical potentials for coarse‐grained modeling from high‐speed multidimensional lookup table and interpolation algorithms.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 666, doi. 10.1002/jcc.26487

By:

Gangopadhyay, Ananya;
Winberg, Simon;
Naidoo, Kevin J.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 10, p. 661, doi. 10.1002/jcc.26262
Publication type:: Article