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Journal of Computational Chemistry|May 18, 2005
A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approachStefano Borini, Daniel Maynau, Stefano EvangelistiJournal of Computational Chemistry|May 10, 2005
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaineChang-Guo Zhan, Shi-Xian Deng, Jaime G Skiba, et al.Journal of Computational Chemistry|March 2, 2005
The OH* + CH3SH reaction: support for an addition-elimination mechanism from ab initio calculationsPedro L MuiñoJournal of Computational Chemistry|March 2, 2005
Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base moleculesPeter Pulay, Svein Saebo, Massimo Malagoli, et al.Journal of Computational Chemistry|July 20, 2005
Theoretical study of quinolines-I(2) intermolecular interaction and implications on dye-sensitized solar cell performanceHitoshi Kusama, Hideki SugiharaJournal of Computational Chemistry|October 4, 2005
The Amber biomolecular simulation programsDavid A Case, Thomas E Cheatham, Tom Darden, et al.Journal of Computational Chemistry|August 11, 2006
Second derivatives in generalized Born theoryRussell A Brown, David A CaseJournal of Computational Chemistry|August 11, 2006
Computational study of the process of hydrogen bond breaking: the case of the formamide-formic acid complexLuis F PaciosJournal of Computational Chemistry|May 2, 2002
Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexesXiang-Yuan Li, Chun-Xiu HuJournal of Computational Chemistry|May 2, 2002
Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculationsFan Wang, Lemin LiPageof 598