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Journal of Molecular Modeling|November 1, 2013
Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxidesChanchai Sattayanon, Nawee Kungwan, Winita Punyodom, et al.Journal of Molecular Modeling|October 29, 2013
A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanismJunqing Yang, Fang Wang, Jianying Zhang, et al.Journal of Molecular Modeling|October 29, 2013
Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theorySwarada R Peerannawar, Shridhar P GejjiJournal of Molecular Modeling|October 18, 2013
Investigation of the binding network of IGF-I on the cavity surface of IGFBP4Xin Chen, Shuyan Zhu, Danhui Duan, et al.Journal of Molecular Modeling|August 3, 2013
Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structureS Saraswathi, J L Fernández-Martínez, A Koliński, et al.Journal of Molecular Modeling|August 3, 2013
Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studiedSelami Ercan, Necmettin PirincciogluJournal of Molecular Modeling|October 1, 2013
Theoretical investigations on the synthesis mechanism of cyanuric acid from NH₃ and CO₂Xueli Cheng, Yanyun Zhao, Weiqun Zhu, et al.Journal of Molecular Modeling|October 9, 2013
Penta- and heteropentadienyl ligands coordinated to berylliumSharity Morales-Meza, M Esther Sanchez-Castro, Mario SanchezJournal of Molecular Modeling|August 1, 2013
Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cellsXiaorui Liu, Rongxing He, Wei Shen, et al.Journal of Molecular Modeling|October 3, 2013
Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groupsLamees Hegazy, Nigel G J RichardsPageof 695