Original Paper
Online First™Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study
Dheeraj Kumar Singh, Birendra Pratap Asthana and Sunil Kumar Srivastava
Online First™, 10 February 2012
Original Paper
Online First™Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine—DFT studies
Ewa D. Raczyńska, Katarzyna Kolczyńska and Tomasz M. Stępniewski
Online First™, 10 February 2012
Original Paper
Online First™Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study
Morteza Moradi, Ali Ahmadi Peyghan, Zargham Bagheri and Mohammad Kamfiroozi
Online First™, 10 February 2012
Erratum
Online First™Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls
Giuliano Alagona, Raffaello Lazzaroni and Caterina Ghio
Online First™, 10 February 2012
Original Paper
Online First™Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction
Anil Boda, Sk. Musharaf Ali, Hanmanth Rao and Sandip K. Ghosh
Online First™, 9 February 2012
Original Paper
Online First™Density functional study on the derivatives of purine
Wei-Jie Chi, Lu-Lin Li, Bu-Tong Li and Hai-Shun Wu
Online First™, 2 February 2012
Original Paper
Online First™Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2 + 2 + 1] cycloadditions of 3-allyloxy-1-propynylphosphonates
Qingxi Meng and Ming Li
Online First™, 1 February 2012
Original Paper
Online First™Characteristics of beryllium bonds; a QTAIM study
K. Eskandari
Online First™, 27 January 2012
Original Paper
Online First™A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals
Gül Altınbaş Özpınar, Frank R. Beierlein, Wolfgang Peukert, Dirk Zahn and Timothy Clark
Online First™, 26 January 2012
Original Paper
Online First™Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties
Tao Wei, Jianzhang Wu, Weihua Zhu, Chenchen Zhang and Heming Xiao
Online First™, 26 January 2012