Zobrazeno 1 - 10 of 17 pro vyhledávání: '"Jurgen Schnitker"'
1
Misfit effects in adhesion calculations
Autor: David J. Srolovitz, Jurgen Schnitker
Publikováno v: Modelling and Simulation in Materials Science and Engineering. 6:153-164
The work of adhesion of bimaterial interfaces is commonly computed using quantum mechanical methods in which the two materials are strained into coherency. There is no relaxation of the coherency by the formation of an array of interfacial misfit dis
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c1e0729e3f801793a9f38995f33606f2
https://doi.org/10.1088/0965-0393/6/2/005
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2
[Untitled]
Autor: Gordon M. Crippen, Jurgen Schnitker, Ramesh Gopalaswamy
Publikováno v: Journal of Computer-Aided Molecular Design. 11:93-110
Summary We report the application of a recently developed alignment-free 3D QSAR method [Crippen, G.M., J. Comput. Chem., 16 (1995) 486] to a benchmark-type problem. The test system involves the binding of 31 steroid compounds to two kinds of human c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0567e47a98510d4f4d4cb43a0318d64c
https://doi.org/10.1023/a:1008031629127
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5
How the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulations
Autor: James E. Roberts, Jurgen Schnitker
Publikováno v: The Journal of Chemical Physics. 101:5024-5031
The evaluation of the electrostatic potential in condensed phase simulations normally includes an ‘‘extrinsic’’ contribution that manifests natural imbalances in the surface charge distribution of the microscopic unit cell. Most directly affe
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::585e53d9f029c8d0bb423bb3bec882eb
https://doi.org/10.1063/1.467425
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6
Two-dimensional melting revisited
Autor: Jurgen Schnitker, John D. Weeks, Kevin J. Naidoo
Publikováno v: Molecular Physics. 80:1-24
The two-dimensional melting behaviour of the inverse-twelfth-power system and its dependence on boundary and initial conditions has been re-examined with long molecular dynamics simulation runs. The system consists of 1225 particles, which in a first
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ee5980eddbec91f367fbe35e18ca503f
https://doi.org/10.1080/00268979300102041
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7
Ionic quadrupolar relaxation in aqueous solution: dynamics of the hydration sphere
Autor: James E. Roberts, Jurgen Schnitker
Publikováno v: The Journal of Physical Chemistry. 97:5410-5417
A simple description of the quadrupole relaxation dynamics of atomic ions in aqueous electrolyte solution is given. It is shown that the molecular electrostatic theories often used to interpret experimental data do not directly heed to some important
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7e433c21e9edb55b6bd62b7abafb3a62
https://doi.org/10.1021/j100122a037
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8
Model dependence of quantum isotope effects in liquid water
Autor: Gabriela S. Del Buono, Jurgen Schnitker, Peter J. Rossky
Publikováno v: The Journal of Chemical Physics. 95:3728-3737
Path‐integral molecular‐dynamics simulations have been carried out for liquid water at room temperature using three different potential functions: ST2, SPC, and TIP4P. Quantum isotope effects on the liquid structure are computed in order to exami
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f2c46f288b2e2a3c1b0eed65c43aa6c7
https://doi.org/10.1063/1.460823
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