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Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 32

Results: 6

1

Theoretical study of Au<sub>n</sub> clusters (n = 1-5) deposited on a rutile TiO<sub>2</sub> (110) slab, concerning structure and stability.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2750, doi. 10.1002/jcc.26427

By:

Agacino Valdés, Esther;
Tavizón, Gustavo;
de la Mora, Pablo

Publication type:

Article

2

The effect of different cutoff schemes in molecular simulations of proteins.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2740, doi. 10.1002/jcc.26426

By:

Diem, Matthias;
Oostenbrink, Chris

Publication type:

Article

3

General recurrence-relation generation scheme for molecular integral evaluation.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2722, doi. 10.1002/jcc.26425

By:

Bin Gao

Publication type:

Article

4

Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the CHARM++ framework.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2707, doi. 10.1002/jcc.26424

By:

Ting Wang;
Yingjin Ma;
Lian Zhao;
Jinrong Jiang

Publication type:

Article

5

Characterization of bonding modes in metal complexes through electron density cross-sections.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2695, doi. 10.1002/jcc.26423

By:

de Beer, Shane;
Cukrowski, Ignacy;
de Lange, Jurgens H.

Publication type:

Article

6

A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2684, doi. 10.1002/jcc.26422

By:

Banik, Sindrila Dutta;
Bankura, Arindam;
Chandra, Amalendu

Publication type:

Article