共 50 条
- [41] Electronic Structure Calculations under Periodic Boundary Conditions Based on the Gaussian and Fourier Transform (GFT) MethodJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (01) : 136 - 143Shimazaki, TomomiAsai, Yoshihiro
- [42] Concerted Cyclization of Lanosterol C-Ring and D-Ring Under Human Oxidosqualene Cyclase Catalysis: An ab Initio QM/MM MD StudyJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (03) : 1109 - 1120Chen, NanhaoZhou, JingweiLi, JiaboXu, JunWu, Ruibo
- [43] Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculationsCHEMICAL SCIENCE, 2018, 9 (44) : 8433 - 8445Torabifard, HediehCisneros, G. Andres
- [44] PHYS 180-Molecular dynamics simulations using periodic QM/MM with conducting boundary conditions to study chemically reacting systems with classical explicit treatment of solventABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234Rice, Julia E.Swope, William C.Horn, Hans W.
- [45] An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operatorsJOURNAL OF CHEMICAL PHYSICS, 2023, 158 (02):Bonfrate, SimoneFerre, NicolasHuix-Rotllant, Miquel
- [46] Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge OperatorsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (10) : 4338 - 4349Bonfrate, SimoneFerre, NicolasHuix-Rotllant, Miquel
- [47] Fe-doped effects on phase transition and electronic structure of CeO2 under compressed conditions from ab initio calculationsApplied Physics A, 2021, 127Karnchana SathupunKomsilp KotmoolPrutthipong Tsuppayakorn-aekPrayoonsak PluengphonArnab MajumdarThiti Bovornratanaraks
- [48] Fe-doped effects on phase transition and electronic structure of CeO2 under compressed conditions from ab initio calculationsAPPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2021, 127 (10):Sathupun, KarnchanaKotmool, KomsilpTsuppayakorn-aek, PrutthipongPluengphon, PrayoonsakMajumdar, ArnabBovornratanaraks, Thiti
- [49] Nature of Ptn/TiO2(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics StudyJOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (39): : 19246 - 19259Ammal, Salai CheettuHeyden, Andreas
- [50] GENERATION, DIRECT OBSERVATION UNDER MATRIX-ISOLATION CONDITIONS, AND AB-INITIO CALCULATIONS FOR 2-AZACYCLOPENTA-2,4-DIEN-1-ONEJOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (43): : 15870 - 15873YOKOTSUJI, DLSDAILEY, WPKENDE, ASBIRZAN, LLIU, K