Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 11

Results: 11

Predicting the catalytic activities of transition metal (Cr, Fe, Co, Ni) complexes towards ethylene polymerization by machine learning.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 798, doi. 10.1002/jcc.27291

By:

Meraz, Md Mostakim;
Yang, Wenhong;
Yang, Weisheng;
Sun, Wen‐Hua

Publication type:

Article

Four‐dimensional imaging for cryo‐electron microscopy experiments using molecular simulations and manifold learning.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 738, doi. 10.1002/jcc.27290

By:

Yoshidome, Takashi

Publication type:

Article

Isomerism of CH2SO: Accurate structural, energetic, and spectroscopic characterization.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 777, doi. 10.1002/jcc.27283

By:

Puzzarini, Cristina;
Ye, Hexu;
Alessandrini, Silvia

Publication type:

Article

Ground and excited state charge transfer at aqueous nanodiamonds.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 710, doi. 10.1002/jcc.27279

By:

Kirschbaum, Thorren;
Wang, Xiangfei;
Bande, Annika

Publication type:

Article

Automated preparation of nanoscopic structures: Graph‐based sequence analysis, mismatch detection, and pH‐consistent protonation with uncertainty estimates.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 761, doi. 10.1002/jcc.27276

By:

Csizi, Katja‐Sophia;
Reiher, Markus

Publication type:

Article

Small molecule activation by sila/germa boryne species.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 804, doi. 10.1002/jcc.27275

By:

Karnamkkott, Harsha S.;
Das, Sujit;
Mondal, Totan;
Mondal, Kartik Chandra

Publication type:

Article

Periselectivity and ambimodal transition states in cycloadditions of tetrachloro‐o‐benzoquinone with 6,6‐dimethylfulvene.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 752, doi. 10.1002/jcc.27264

By:

Su, Ruirui;
He, Xue;
Houk, K. N.;
Lu, Qianqian;
Liu, Fang

Publication type:

Article

Coupling finite and boundary element methods to solve the Poisson–Boltzmann equation for electrostatics in molecular solvation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 787, doi. 10.1002/jcc.27262

By:

Bosy, Michał;
Scroggs, Matthew W.;
Betcke, Timo;
Burman, Erik;
Cooper, Christopher D.

Publication type:

Article

How delocalized are the polyacenes?

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 701, doi. 10.1002/jcc.27258

By:

Mrovec, Martin;
Gill, Peter M. W.

Publication type:

Article

Soft‐sphere continuum solvation models for nonaqueous solvents.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 719, doi. 10.1002/jcc.27254

By:

Si, Pradip;
Jayanth, Ajay;
Andreussi, Oliviero

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 695, doi. 10.1002/jcc.27144
Publication type:: Article