共 50 条
- [21] Ab initio molecular dynamics with density functional theoryANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2002, 53 : 249 - 290Tse, JS
- [22] Effect of Zn ion on the structure and electronic states of Aβ nonamer: molecular dynamics and ab initio molecular orbital calculationsMOLECULAR SIMULATION, 2019, 45 (09) : 706 - 715Tomioka, ShogoSogawa, HarukiShinzato, TomokiIshimura, HiromiOkamoto, AkisumiBlume, YaroslavShulga, SergiyKurita, Noriyuki
- [23] An ab initio molecular orbital study of quinones of pentaleneJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 589 : 459 - 464Yavari, IZabarjad-Shiraz, NDehghan, SRoohi, HShiri, M
- [24] Structure of the benzene•••ICI complex:: A UVPES and ab initio molecular orbital studyJOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (03): : 532 - 536Ammal, SSCAnanthavel, SPVenuvanalingam, PHegde, MS
- [25] Ab initio molecular, orbital study of 1,2-dithiane and 1,2,4,5-tetrathianePHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2004, 179 (10) : 2015 - 2023Yavari, IHaghdadi, MAmiri, R
- [26] Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxeteneJournal of Molecular Modeling, 2014, 20S. JayaprakashJebakumar JeevanandamK. Subramani
- [27] Anodic stability of several anions examined by ab initio molecular orbital and density functional theoriesJOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2002, 149 (12) : A1572 - A1577Ue, MMurakami, ANakamura, S
- [28] In+ cation interactions with some organics:: ab initio molecular orbital and density functional theoryCHEMICAL PHYSICS, 1999, 250 (03) : 237 - 242Arulmozhiraja, SFujii, TTokiwa, H
- [29] Ab initio Molecular orbital and density functional studies on the ring-opening reaction of oxeteneJOURNAL OF MOLECULAR MODELING, 2014, 20 (11) : 1 - 5Jayaprakash, S.Jeevanandam, JebakumarSubramani, K.
- [30] The electronic structure of intrinsic defects at TiO2(110) surfaces: An ab initio molecular orbital studyINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, 57 (06) : 1121 - 1129Schierbaum, KDXu, WX
