Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 18

Results: 9

A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1603, doi. 10.1002/jcc.27352

By:

Zhu, Zhiye;
Wei, Xiaoqing;
Liang, Wanzhen

Publication type:

Article

A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1587, doi. 10.1002/jcc.27350

By:

Salta, Zoi;
Ventura, Oscar N.;
Rais, Nadjib;
Tasinato, Nicola;
Barone, Vincenzo

Publication type:

Article

Investigating proton tunneling dynamics in the time‐dependent Schrödinger equation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1614, doi. 10.1002/jcc.27348

By:

Nanni, Luca

Publication type:

Article

Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1576, doi. 10.1002/jcc.27347

By:

Al‐Qaisi, Samah;
Iram, Nazia;
Samah, Saidi;
Alqorashi, Afaf Khadr;
Aljameel, A. I.;
Alrebdi, Tahani A.;
Abbas, Zeesham;
Bouzgarrou, S.;
Rahman, Md. Ferdous;
Verma, Ajay Singh

Publication type:

Article

Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1540, doi. 10.1002/jcc.27345

By:

Fedorov, Dmitri G.

Publication type:

Article

Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1562, doi. 10.1002/jcc.27338

By:

Calcagno, Francesco;
Maryasin, Boris;
Garavelli, Marco;
Avagliano, Davide;
Rivalta, Ivan

Publication type:

Article

Explainable artificial intelligence in the design of selective carbonic anhydrase I‐II inhibitors via molecular fingerprinting.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1530, doi. 10.1002/jcc.27335

By:

Kırboğa, Kevser Kübra;
Işık, Mesut

Publication type:

Article

Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1552, doi. 10.1002/jcc.27329

By:

Huynh, Hieu;
Le, Khanh;
Vu, Linh;
Nguyen, Trang;
Holcomb, Matthew;
Forli, Stefano;
Phan, Hung

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 18, p. 1525, doi. 10.1002/jcc.27151
Publication type:: Article

Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 18

A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs.

A new chapter in the never ending story of cycloadditions: The puzzling case of SO<sub>2</sub> and acetylene.

Investigating proton tunneling dynamics in the time‐dependent Schrödinger equation.

Opto‐electronic and thermophysical characteristics of A<sub>2</sub>TlAgF<sub>6</sub> (A = Rb, Cs) for green technology applications.

Use of caps in the auxiliary basis set formulation of the fragment molecular orbital method.

Modeling solvent effects and convergence of <sup>31</sup>P‐NMR shielding calculations with COBRAMM.

Explainable artificial intelligence in the design of selective carbonic anhydrase I‐II inhibitors via molecular fingerprinting.

Synergy of machine learning and density functional theory calculations for predicting experimental Lewis base affinity and Lewis polybase binding atoms.

Issue Information.