Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen.

scientific article published on 17 October 2017

Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen. is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1021/ACS.JCTC.7B00762
P698PubMed publication ID29039935

P50authorPing YangQ44879841
Marc J CawkwellQ82950848
P2093author name stringA M N Niklasson
A Krishnapriyan
P433issue12
P304page(s)6191-6200
P577publication date2017-11-07
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleNumerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen
P478volume13

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cites work (P2860)
Q55114295Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters.
Q61445559PEPCONF, a diverse data set of peptide conformational energies

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