Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 4

Results: 13

Beryllium bonding with noble gas atoms.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 644, doi. 10.1002/jcc.27028

By:

Mazumder, Lakhya Jyoti;
Sharma, Rohan;
Yashmin, Farnaz;
Sharma, Pankaz Kumar

Publication type:

Article

FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 626, doi. 10.1002/jcc.27027

By:

Cerezo, Javier;
Santoro, Fabrizio

Publication type:

Article

Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 602, doi. 10.1002/jcc.27026

By:

Sieradzan, Adam K.;
Sans‐Duñó, Jordi;
Lubecka, Emilia A.;
Czaplewski, Cezary;
Lipska, Agnieszka G.;
Leszczyński, Henryk;
Ocetkiewicz, Krzysztof M.;
Proficz, Jerzy;
Czarnul, Paweł;
Krawczyk, Henryk;
Liwo, Adam

Publication type:

Article

Binding of human ACE2 and RBD of Omicron enhanced by unique interaction patterns among SARS‐CoV‐2 variants of concern.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 594, doi. 10.1002/jcc.27025

By:

Kim, Seonghan;
Liu, Yi;
Ziarnik, Matthew;
Seo, Sangjae;
Cao, Yiwei;
Zhang, X. Frank;
Im, Wonpil

Publication type:

Article

Reactivities of silane coupling agents in the silica/rubber composites: Theoretical insights into the relationships between energy barriers and electronic characteristics.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 581, doi. 10.1002/jcc.27024

By:

Ma, Delong;
Ma, Song;
Li, Yunfeng;
Yuan, Jianyong;
He, Jionghao;
Zhao, Shuangliang

Publication type:

Article

Thermochemistry of per‐ and polyfluoroalkyl substances.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 570, doi. 10.1002/jcc.27023

By:

Melin, Timothé R. L.;
Harell, Preston;
Ali, Betoul;
Loganathan, Narasimhan;
Wilson, Angela K.

Publication type:

Article

The performance of ANI‐ML potentials for ligand‐n(H<sub>2</sub>O) interaction energies and estimation of hydration free energies from end‐point MD simulations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 559, doi. 10.1002/jcc.27022

By:

Temel, Mütesir;
Tayfuroglu, Omer;
Kocak, Abdulkadir

Publication type:

Article

Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free‐energy calculations by a combination of molecular‐orbital theories and different solvent models.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 546, doi. 10.1002/jcc.27021

By:

Kido, Kentaro;
Kaneko, Masashi

Publication type:

Article

Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 534, doi. 10.1002/jcc.27020

By:

Fukuhara, Daiki;
Yamauchi, Masataka;
Itoh, Satoru G.;
Okumura, Hisashi

Publication type:

Article

MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 516, doi. 10.1002/jcc.27018

By:

Cárdenas, Gustavo;
Lucia‐Tamudo, Jesús;
Mateo‐delaFuente, Henar;
Palmisano, Vito F.;
Anguita‐Ortiz, Nuria;
Ruano, Lorena;
Pérez‐Barcia, Álvaro;
Díaz‐Tendero, Sergio;
Mandado, Marcos;
Nogueira, Juan J.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 489, doi. 10.1002/jcc.26898
Publication type:: Article

Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 506, doi. 10.1002/jcc.26890

By:

Maley, Steven M.;
Lief, Graham R.;
Buck, Richard M.;
Sydora, Orson L.;
Yang, Qing;
Bischof, Steven M.;
Ess, Daniel H.

Publication type:

Article

Rational design of iron catalysts for C–X bond activation.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 4, p. 495, doi. 10.1002/jcc.26818

By:

Sun, Xiaobo;
Hansen, Thomas;
Poater, Jordi;
Hamlin, Trevor A.;
Bickelhaupt, Friedrich Matthias

Publication type:

Article