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Journal of Computational Chemistry|November 24, 2011
Understanding cross-boundary events in ONIOM QM:QM' calculationsMarcus LundbergJournal of Computational Chemistry|February 23, 2012
Theoretical investigation on the photophysical properties of N-heterocyclic carbene iridium (III) complexes (fpmb)(x)Ir(bptz)(3-x) (x = 1-2)Qi Cao, Jing Wang, Zhao-Shuo Tian, et al.Journal of Computational Chemistry|February 14, 2012
Effects of external electromagnetic fields on the conformational sampling of a short alanine peptideGleb Y Solomentsev, Niall J English, Damian A MooneyJournal of Computational Chemistry|February 21, 2012
A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu2 O catalystRiguang Zhang, Luzhi Song, Baojun Wang, et al.Journal of Computational Chemistry|January 19, 2012
Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: a first-principles studyCai-Hua Zhou, Xiang ZhaoJournal of Computational Chemistry|January 27, 2012
Evaluation of the electron momentum density of crystalline systems from Ab initio linear combination of atomic orbitals calculationsAlessandro Erba, Cesare PisaniJournal of Computational Chemistry|January 27, 2012
On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory"J H van Lenthe, H B Broer-Braam, Z RashidJournal of Computational Chemistry|December 16, 2011
Direct evaluation of individual hydrogen bond energy in situ in intra- and intermolecular multiple hydrogen bonds systemCui Liu, Dong-Xia Zhao, Zhong-Zhi YangJournal of Computational Chemistry|December 16, 2011
In silico screening for agonists and blockers of the β(2) adrenergic receptor: implications of inactive and activated state structuresStefano Costanzi, Santiago VilarJournal of Computational Chemistry|February 10, 2012
Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systemsGustavo L C Moura, Alfredo M SimasPageof 598