Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Philippe A. Bopp"'
Autor:
Jean-Christophe Soetens, Ladawan Pukdeejorhor, Sareeya Bureekaew, Rochus Schmid, Julian Keupp, Siwarut Siwaipram, Philippe A. Bopp
Publikováno v:
The Journal of Physical Chemistry C. 125:12837-12847
Mechanistic insights into the self-esterification of lactic acid under neutral and acidic conditions
Publikováno v:
Journal of Molecular Structure. 1273:134336
Autor:
Siwarut Siwaipram, Philippe A. Bopp, Panyapat Ponchai, Jean-Christophe Soetens, Jun-ya Hasegawa, Rochus Schmid, Sareeya Bureekaew
Publikováno v:
Journal of Molecular Liquids. 359:119252
Autor:
Jean-Christophe Soetens, Siwarut Siwaipram, Philippe A. Bopp, Sareeya Bureekaew, Rochus Schmid
Publikováno v:
Journal of Molecular Liquids. 285:526-534
If complex systems are to be studied in molecular simulation, one usually attempts to combine existing interaction models in order to describe the new system. This is, however, not always feasible. We thus propose here a new pairwise-additive interac
Publikováno v:
ChemTexts. 4
This lecture aims at advanced (master’s, PhD) students in physics, chemistry, physical chemistry, biochemistry, engineering (and possibly biology) who use, or plan to use, molecular dynamics (MD) computer simulations in the course of their research
Publikováno v:
The Journal of Physical Chemistry B. 119:8593-8599
Numerous experimental and theoretical investigations have been devoted to the hydrogen bond in pure liquids and mixtures. Among the different theoretical approaches, molecular dynamics (MD) simulations are predominant in obtaining detailed informatio
Autor:
Philippe A. Bopp
Publikováno v:
Chemie in unserer Zeit. 48:354-362
Publikováno v:
The Journal of Physical Chemistry C. 118:14876-14887
The adsorption and dissociation of a formic acid molecule (HCOOH) on a partially reduced rutile TiO2-x (110) surface and the subsequent transformations of the adsorbed fragments are studied via qua ...