共 50 条
- [41] Distribution-free data density estimation in large-scale networksFrontiers of Computer Science, 2018, 12 : 1220 - 1240Minqi ZhouRong ZhangWeining QianAoying Zhou
- [42] Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation ScanANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016, 55 (26) : 7364 - 7368Gapsys, VytautasMichielssens, ServaasSeeliger, Danielde Groot, Bert L.
- [43] Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPASFRONTIERS IN CHEMISTRY, 2020, 8Luo, ZhaolongQin, XinmingWan, LingyunHu, WeiYang, Jinlong
- [44] Density Functional Theory Orbital Energies for Predicting Ionization EnergiesINTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009), 2012, 1504 : 1257 - 1260Salzner, UlrikeBaer, Roi
- [45] Density functional theory calculations of the structures, binding energies, and infrared spectra of methanol clustersJOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (01): : 82 - 94Hagemeister, FCGruenloh, CJZwier, TS
- [46] Density functional calculations of surface free energiesJOURNAL OF CHEMICAL PHYSICS, 2006, 124 (13):Fox, HHorsfield, APGillan, MJ
- [47] Solvation energies from the linear response function of density functional theoryCHEMICAL PHYSICS LETTERS, 1996, 260 (1-2) : 236 - 242Perez, PContreras, RAizman, A
- [48] Excitation energies of large molecules using time dependent density functional theory.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 215 : U259 - U259Stratmann, REScuseria, GE
- [49] Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in ZeolitesJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (09) : 5849 - 5862Galimberti, Daria RuthSauer, Joachim
- [50] High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional TheoryJOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2013, 4 (21): : 3687 - 3691Liu, YuFu, JiaWu, Jianzhong