Connecting you to content on EBSCOhost

Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 6

Results: 7

1

Integrated design environment: A multi‐use platform for design idea capture, evaluation, and tracking in medicinal chemistry.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 788, doi. 10.1002/jcc.27041

By:

Brodney, Marian D.;
Bakken, Gregory;
Butler, Christopher R.;
Klug‐McLeod, Jacquelyn;
Owen, Robert;
Sng, Shao‐Tien

Publication type:

Article

2

The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO‐MD simulations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 777, doi. 10.1002/jcc.27040

By:

Fatková, Kateřina;
Cajzl, Radim;
Burda, Jaroslav V.

Publication type:

Article

3

Pressure‐assisted decomposition of tricresyl phosphate on amorphous FeO using hybrid quantum‐classical simulations.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 766, doi. 10.1002/jcc.27039

By:

Hayashi, Sota;
Uemura, Naoki;
Uranagase, Masayuki;
Ogata, Shuji

Publication type:

Article

4

Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 755, doi. 10.1002/jcc.27038

By:

Milanez, Bruno D.;
dos Santos, Gustavo M.;
Pinheiro, Max;
Ueno, Leonardo T.;
Ferrão, Luiz F. A.;
Aquino, Adelia J. A.;
Lischka, Hans;
Machado, Francisco B. C.

Publication type:

Article

5

A building‐block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 745, doi. 10.1002/jcc.27037

By:

Ligório, Raphael F.;
Rodrigues, José L.;
Krawczuk, Anna;
Dos Santos, Leonardo H. R.

Publication type:

Article

6

Adaptive regularized Gaussian process regression for application in the context of hydrogen adsorption on graphene sheets.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 732, doi. 10.1002/jcc.27035

By:

Schmitz, Gunnar;
Schnieder, Bastian

Publication type:

Article

7

Issue Information.

Published in:: Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 727, doi. 10.1002/jcc.26900
Publication type:: Article