Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 21

Results: 8

Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1846, doi. 10.1002/jcc.27377

By:

Xu, Ruiqin;
Jiang, Zhongming;
Yang, Qin;
Bloino, Julien;
Biczysko, Malgorzata

Publication type:

Article

Using atomic clustering based on structural and electronic descriptors that consider surrounding environment to evaluate local properties of DFT functionals.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1870, doi. 10.1002/jcc.27375

By:

Nakajima, Yuya;
Ohmura, Takuto;
Seino, Junji

Publication type:

Article

Do electrostatic interactions make a difference in physics‐based AutoDock4 scoring function?

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1806, doi. 10.1002/jcc.27373

By:

Shaimardanov, Arslan R.;
Shulga, Dmitry A.;
Palyulin, Vladimir A.

Publication type:

Article

Machine learning for accuracy in density functional approximations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1829, doi. 10.1002/jcc.27366

By:

Voss, Johannes

Publication type:

Article

A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1791, doi. 10.1002/jcc.27358

By:

Loos, Pierre‐François;
Jacquemin, Denis

Publication type:

Article

Improving the reliability of machine learned potentials for modeling inhomogeneous liquids.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1821, doi. 10.1002/jcc.27353

By:

Fazel, Kamron;
Karimitari, Nima;
Shah, Tanooj;
Sutton, Christopher;
Sundararaman, Ravishankar

Publication type:

Article

Neural graph distance embedding for molecular geometry generation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1784, doi. 10.1002/jcc.27349

By:

Margraf, Johannes T.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 21, p. 1779, doi. 10.1002/jcc.27154
Publication type:: Article