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Journal of Computational Chemistry|February 24, 2004
Importance of solvent accessibility and contact surfaces in modeling side-chain conformations in proteinsEran Eyal, Rafael Najmanovich, Brendan J McConkey, et al.Journal of Computational Chemistry|January 15, 2005
Continuous medium theory for nonequilibrium solvation: III. Solvation shift by monopole approximation and multipole expansion in spherical cavityQuan Zhu, Ke-Xiang Fu, Xiang-Yuan Li, et al.Journal of Computational Chemistry|January 15, 2005
Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysisMehdi Mobli, Raymond J AbrahamJournal of Computational Chemistry|January 12, 2005
Two-electron integrations in the quantum theory of atoms in molecules with correlated wave functionsA Martín Pendás, E Francisco, M A BlancoJournal of Computational Chemistry|November 17, 2021
Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiationZi Li, Yong Yang, Tianlv Xu, et al.Journal of Computational Chemistry|November 30, 2021
Picture-word order compound protein interaction: Predicting compound-protein interaction using structural images of compoundsYing Qian, Xuelian Li, Jian Wu, et al.Journal of Computational Chemistry|September 21, 2022
Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulationsHiromi Baba, Ryo Urano, Tetsuro Nagai, et al.Journal of Computational Chemistry|September 2, 2022
The performance of exchange-correlation functionals in describing electron density parameters of saddle point structures along chemical reactionsGabriel Kossaka Macedo, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|September 2, 2022
Investigation of glucose electrooxidation mechanism over N-modified metal-doped graphene electrode by density functional theory approachDerya Düzenli, Isik Onal, Ilker TezsevinJournal of Computational Chemistry|September 2, 2022
External fields in conceptual density functional theoryPaul Geerlings, Frank De ProftPageof 598