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Journal of Computational Chemistry|April 24, 2013
Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cellsYu-Ai Duan, Yun Geng, Hai-Bin Li, et al.Journal of Computational Chemistry|April 27, 2013
Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: a steered molecular dynamics simulation routePaolo Nicolini, Diego Frezzato, Cristina Gellini, et al.Journal of Computational Chemistry|March 14, 2013
PDECO: parallel differential evolution for clusters optimizationZhanghui Chen, Xiangwei Jiang, Jingbo Li, et al.Journal of Computational Chemistry|March 14, 2013
Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approachKalipada Adhikari, Sudip Chattopadhyay, Barin Kumar De, et al.Journal of Computational Chemistry|March 14, 2013
NBO 6.0: natural bond orbital analysis programEric D Glendening, Clark R Landis, Frank WeinholdJournal of Computational Chemistry|March 5, 2013
Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09Karunakaran Remya, Cherumuttathu H SureshJournal of Computational Chemistry|March 5, 2013
Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based moleculesSilvia A Martins, Sergio F SousaJournal of Computational Chemistry|March 5, 2013
Modeling of phytochrome absorption spectraOlle Falklöf, Bo DurbeejJournal of Computational Chemistry|March 6, 2013
On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamicsTetsuya Morishita, Satoru G Itoh, Hisashi Okumura, et al.Journal of Computational Chemistry|February 20, 2013
Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analoguesXinbi Li, Sergei Y Ponomarev, Qina Sa, et al.Pageof 598