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"Ab initio" compound design from unified dynamics in chemical and phase space

English title "Ab initio" compound design from unified dynamics in chemical and phase space
Applicant von Lilienfeld-Toal Otto Anatole
Number 110243
Funding scheme Fellowships for prospective researchers
Research institution Department of Chemistry and Inst. of Mathematical Sciences New York University
Institution of higher education Institution abroad - IACH
Main discipline Physical Chemistry
Start/End 01.09.2005 - 31.08.2006
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All Disciplines (4)

Discipline
Physical Chemistry
Material Sciences
Theoretical Physics
Molecular Biology

Keywords (4)

ab initio molecular dynamics; chemical space density functional theory; enhance sampling; compound design

Responsible applicant and co-applicants

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