Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 32
Results: 6
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.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2750, doi. 10.1002/jcc.26427
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- Article
The effect of different cutoff schemes in molecular simulations of proteins.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2740, doi. 10.1002/jcc.26426
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General recurrence-relation generation scheme for molecular integral evaluation.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2722, doi. 10.1002/jcc.26425
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Portably parallel construction of a configuration-interaction wave function from a matrix-product state using the CHARM++ framework.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2707, doi. 10.1002/jcc.26424
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- Article
Characterization of bonding modes in metal complexes through electron density cross-sections.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2695, doi. 10.1002/jcc.26423
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A QM/MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways.
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- Journal of Computational Chemistry, 2020, v. 41, n. 32, p. 2684, doi. 10.1002/jcc.26422
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- Article