共 47 条
- [31] Study of the electronic states of the allyl radical using spin-coupled valence bond theoryJOURNAL OF CHEMICAL PHYSICS, 1997, 106 (09): : 3663 - 3672Oliva, JMGerratt, JCooper, DLKaradakov, PBRaimondi, M
- [33] Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applicationsJOURNAL OF CHEMICAL PHYSICS, 2020, 153 (21):Carreras, AbelJiang, HanjiePokhilko, PavelKrylov, Anna, IZimmerman, Paul M.Casanova, David
- [34] Calculation of NMR chemical shifts and spin-spin coupling constants in the monosaccharide methyl-beta-D-xylopyranoside using a density functional theory approachJOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (50): : 9756 - 9762Hricovini, MMalkina, OLBizik, FNagy, LTMalkin, VG
- [35] THE CALCULATION OF MOLECULAR RESPONSE PROPERTIES USING PERTURBED SPIN-COUPLED WAVE-FUNCTIONS .1. BASIC THEORYJOURNAL OF CHEMICAL PHYSICS, 1994, 100 (06): : 4408 - 4416HYAMS, PAGERRATT, JCOOPER, DLRAIMONDI, M
- [36] Infrared measurements of organic radical anions in solution using mid-infrared optical fibers and spectral analyses based on density functional theory calculationsJOURNAL OF MOLECULAR STRUCTURE, 2005, 735 : 3 - 9Sakamoto, AKuroda, MHarada, TTasumi, M
- [38] Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentialsPHYSICAL REVIEW B, 2018, 97 (02)Cao, KunLambert, HenryRadaelli, Paolo G.Giustino, Feliciano
- [39] Valence and n=3 Rydberg excited states of the allyl radical:: A theoretical study using spin-coupled valence-bond theoryATUALIDADES DE FISICO-QUIMICA ORGANICA 1998, 1998, : 271 - 289Oliva, JM
- [40] Indirect nuclear spin-spin coupling constants 1J(17O,11B).: First observation and calculation using density functional theory (DFT)ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2006, 61 (08): : 949 - 955Wrackmeyer, BerndTok, Oleg L.