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Journal of Computational Chemistry|April 28, 2018
Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyondAnna Romanova, Konstantin Lyssenko, Ivan AnanyevJournal of Computational Chemistry|May 1, 2018
Fragment-based quantum mechanical calculation of protein-protein binding affinitiesYaqian Wang, Jinfeng Liu, Jinjin Li, et al.Journal of Computational Chemistry|May 1, 2018
Force constant decomposition for penta-coordinated XH3 Cl2- (X = C, Si, Ge) structuresKen SakataJournal of Computational Chemistry|May 1, 2018
Theoretical insights on the inhibition mechanism of a class A Serine Hydrolase by avibactamIgnacio Lizana, Eduardo J DelgadoJournal of Computational Chemistry|December 29, 2005
Multibaric-multithermal ensemble molecular dynamics simulationsHisashi Okumura, Yuko OkamotoJournal of Computational Chemistry|December 17, 2005
The effect of box shape on the dynamic properties of proteins simulated under periodic boundary conditionsTsjerk A Wassenaar, Alan E MarkJournal of Computational Chemistry|December 21, 2005
Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integralsEirik Fossgård, Kenneth RuudJournal of Computational Chemistry|December 13, 2005
The hydroperoxy radical as a hydrogen bond acceptor. HOO-HCl complexes--Ab initio studyAndrzej Bil, Zdzisław LatajkaJournal of Computational Chemistry|November 8, 2005
A charge-scaling implementation of the variational electrostatic projection methodBrent A Gregersen, Darrin M YorkJournal of Computational Chemistry|December 7, 2005
A physically meaningful method for the comparison of potential energy functionsJosé Luis Alonso, Pablo EcheniquePageof 598