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Journal of Molecular Modeling|April 28, 2012
Structures, energies and bonding in neutral and charged Li microclustersDiana Yepes, Steven Robert Kirk, Samantha Jenkins, et al.Journal of Molecular Modeling|October 22, 2011
Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculationsAneta Buczek, Teobald Kupka, Stephan P A Sauer, et al.Journal of Molecular Modeling|December 1, 2012
The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systemsJane S Murray, Zenaida Peralta-Inga Shields, Pat Lane, et al.Journal of Molecular Modeling|October 23, 2012
DFT and MP2 study of the interaction between corannulene and alkali cationsMarcos Rellán-Piñeiro, Jesús Rodríguez-Otero, Enrique M Cabaleiro-Lago, et al.Journal of Molecular Modeling|September 1, 2012
Carbon nanotube functionalization with carboxylic derivatives: a DFT studyJavad Beheshtian, Ali Ahmadi Peyghan, Zargham BagheriJournal of Molecular Modeling|July 11, 2012
Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bondsBisheng Tan, Xinping Long, Jinshan Li, et al.Journal of Molecular Modeling|October 17, 2012
Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approachesCarlos E V de Moura, Ricardo R Oliveira, Alexandre B RochaJournal of Molecular Modeling|October 12, 2012
Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculationsMaria Eugenia Castro, M Judith Percino, Victor M Chapela, et al.Journal of Molecular Modeling|March 26, 2013
Variation of the electronic dipole polarizability on the reaction pathMateusz Jędrzejewski, Piotr Ordon, Ludwik KomorowskiJournal of Molecular Modeling|August 27, 2013
Conformational and NMR study of some furan derivatives by DFT methodsDavid Santos-Carballal, Reynier Suardíaz, Rachel Crespo-Otero, et al.Pageof 696