Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Eric C. Dybeck"'
A Comparison of Methods for Computing Relative Anhydrous–Hydrate Stability with Molecular Simulation
Autor:
Eric C. Dybeck, Andrew Thiel, Michael J. Schnieders, Frank C. Pickard, Geoffrey P.F. Wood, Joseph F. Krzyzaniak, Bruno C. Hancock
Publikováno v:
Crystal Growth & Design. 23:142-167
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73552efb873f587ea8df055c7d8bc2aa
https://doi.org/10.1021/acs.cgd.2c00832
https://doi.org/10.1021/acs.cgd.2c00832
Publikováno v:
Crystal Growth & Design. 17:1775-1787
Solid materials with multiple observable phases can restructure in response to a change in temperature, fundamentally altering the materials’ properties. This temperature-mediated solid transformation occurs primarily because of a difference in ent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf6f0511e26a71b65827e704647f6b88
https://doi.org/10.1021/acs.cgd.6b01762
https://doi.org/10.1021/acs.cgd.6b01762
The predicted ambient-temperature crystal structures of organic small molecules are often represented by a single energy-minimized configuration at zero Kelvin. This procedure effectively collapses the ensemble of configurations that would be present
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f7c2279107d28f4cf781a97b2a95e7ab
https://eprints.soton.ac.uk/433117/
https://eprints.soton.ac.uk/433117/
Publikováno v:
Journal of Catalysis. 337:91-101
We report here theoretical evidence for an enhancement in CO activation to form C1 monomers at locations near growing hydrocarbon chains as a result of their ability to disrupt the dense monolayers of chemisorbed CO∗ present during Fischer–Tropsc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef86d7301834af7caab5dcad08a58a0d
Publikováno v:
Journal of Chemical Theory and Computation. 12:1466-1480
We examine methods to reweight classical molecular mechanics solvation calculations to more expensive QM/MM energy functions. We first consider the solvation free energy difference between ethane and methanol in a QM/MM Hamiltonian from configuration
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3900ecabf1dfbcaa2a4f39f1bd31cfb
https://doi.org/10.1021/acs.jctc.5b01188
https://doi.org/10.1021/acs.jctc.5b01188
Publikováno v:
Journal of chemical theory and computation. 13(4)
A novel algorithm is presented that achieves temporal acceleration during kinetic Monte Carlo (KMC) simulations of surface catalytic processes. This algorithm allows for the direct simulation of reaction networks containing kinetic processes occurrin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58ab199fe6e817819c3b462865a1900e
https://pubmed.ncbi.nlm.nih.gov/28195719
https://pubmed.ncbi.nlm.nih.gov/28195719
Publikováno v:
Journal of chemical theory and computation. 12(8)
We examine the free energies of three benzene polymorphs as a function of temperature in the point-charge OPLS-AA and GROMOS54A7 potentials as well as the polarizable AMOEBA09 potential. For this system, using a polarizable Hamiltonian instead of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cfc0a89ac42a98300ac8aee0b203d25
https://pubmed.ncbi.nlm.nih.gov/27341280
https://pubmed.ncbi.nlm.nih.gov/27341280