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Journal of Computational Chemistry|March 5, 2014
The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisionsAlexander Kurnosov, Mario Cacciatore, Antonio Laganà, et al.Journal of Computational Chemistry|March 21, 2008
Role of structural water molecule in HIV protease-inhibitor complexes: a QM/MM studyCherumuttathu H Suresh, Aswathy Mary Vargheese, K Periya Vijayalakshmi, et al.Journal of Computational Chemistry|March 21, 2008
Structures and stability of lithium monosilicide clusters SiLi(n) (n = 4-16): what is the maximum number, magic number, and core number for lithium coordination to silicon?Ning He, Hong-Bin Xie, Yi-Hong DingJournal of Computational Chemistry|March 21, 2008
Prediction of densities for solid energetic molecules with molecular surface electrostatic potentialsChan Kyung Kim, Soo Gyeong Cho, Chang Kon Kim, et al.Journal of Computational Chemistry|March 21, 2008
Novel H-bonded base dimers as repeat units for information-bearing self-associative duplexes: a B3LYP/6-31G* searchSiamkhanthang Neihsial, Richard H Duncan LyngdohJournal of Computational Chemistry|March 21, 2008
Computational modeling of tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone derivatives: an atomistic drug design approach using Kier-Hall electrotopological state (E-state) indicesNitin S Sapre, Nilanjana Pancholi, Swagata Gupta, et al.Journal of Computational Chemistry|March 28, 2008
Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activityPankaj R Daga, Robert J DoerksenJournal of Computational Chemistry|January 4, 2008
Use of statistical measures for analyzing RNA secondary structuresQi Dai, Tian-Ming WangJournal of Computational Chemistry|October 5, 2016
Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknownNohad Gresh, David Perahia, Benoit de Courcy, et al.Journal of Computational Chemistry|October 6, 2016
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systemsHiromi Nakai, Takeshi Yoshikawa, Yutaro NonakaPageof 598