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Journal of Computational Chemistry|July 24, 2010
Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd(4) clusters: A density functional studyBulumoni Kalita, Ramesh C DekaJournal of Computational Chemistry|July 28, 2010
An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE methodShu-Ling Chen, Dong-Xia Zhao, Zhong-Zhi YangJournal of Computational Chemistry|July 28, 2010
Understanding of bonding and mechanical characteristics of cementitious mineral tobermorite from first principlesDaniel Tunega, Ali ZaouiJournal of Computational Chemistry|July 28, 2010
The flexible alignment of molecular structures using simulated annealing with weighted Lagrangian multipliersJohn W Raymond, Daniel D Holsworth, Mehran JalaieJournal of Computational Chemistry|September 1, 2010
CABS-NMR--De novo tool for rapid global fold determination from chemical shifts, residual dipolar couplings and sparse methyl-methyl NOEsDorota Latek, Andrzej KolinskiJournal of Computational Chemistry|September 3, 2010
Structural, electronic, and magnetoresponsive properties of triangular lanthanide clusters and their free-standing nitridesAthanassios C Tsipis, Alexandros V StalikasJournal of Computational Chemistry|June 25, 2010
Branch migration of Holliday junction in RuvA tetramer complex studied by umbrella sampling simulation using a path-search algorithmHisashi IshidaJournal of Computational Chemistry|July 27, 2010
Interaction identification of Zif268 and TATA(ZF) proteins with GC-/AT-rich DNA sequence: A theoretical studyBo Yang, Yanyan Zhu, Yan Wang, et al.Journal of Computational Chemistry|August 31, 2010
Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexesWenwei Zhao, Yihong Ding, Qiying XiaJournal of Computational Chemistry|August 27, 2010
Ab initio and quantum chemical topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCTSlawomir Berski, Zdzislaw Latajka, Agnieszka J GordonPageof 595