Browsing by Keyword Ab initio calculations

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Showing results 15 to 38 of 38 < previous 
8-Aug-1997The effects of molecular association on mutual diffusion in acetoneChan, TC; Ma, NL; Chen, N
6-Feb-2012Electronic and magnetic properties of La₂NiMnO₆ and La₂CoMnO₆ with cationic orderingZhu, M; Lin, Y; Lo, E ; Wang, Q; Zhao, Z; Xie, W
1-Oct-2010Exchange interaction function for spin-lattice coupling in bcc ironWang, H; Ma, PW; Woo, CH
2005First experimental observation of the CH3Se radicalSun, Q; Li, Z; Zeng, X; Wang, W; Sun, Z; Ge, M; Wang, D; Mok, DKW ; Chau, FT
15-Jun-2007First-principles study of the cubic perovskites BiMO₃ (M=Al, Ga, In, and Sc)Wang, H; Wang, B; Li, Q; Zhu, Z; Wang, R; Woo, CH
1-Sep-2009First-principles study on energetics of intrinsic point defects in LaAlO₃Luo, X; Wang, B; Zheng, Y
15-Feb-2010First-principles study on the electronic and optical properties of Na₀.₅Bi₀.₅TiO₃lead-free piezoelectric crystalZeng, M; Or, DSW ; Chan, HLW 
15-Jan-2004Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicityMok, DKW ; Lee, EPF; Chau, FT; Dyke, JM
14-Feb-2009Gold nanotube encapsulation enhanced magnetic properties of transition metal monoatomic chains : an ab initio studyZhu, L; Wang, J; Ding, F 
8-Oct-2005Heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) and their cationsLee, EPF; Wright, TG
28-Jan-2006Interaction potentials and spectroscopy of Hg⁺·Rg and Cd⁺·Rg and transport coefficients for Hg⁺ and Cd⁺ in Rg (Rg=He―Rn)Qing, E; Viehland, LA; Lee, EPF; Wright, TG
8-Feb-2002The intermolecular potential energy surface of the He.NO⁺ cationic complexSoldán, P; Lee, EPF; Wright, TG
2014Mechanism of transition-metal nanoparticle catalytic graphene cuttingMa, L; Wang, J; Yip, J ; Ding, F 
28-Aug-2006Mobility of O⁺ in He and interaction potential of HeO⁺Danailov, DM; Brothers, R; Viehlanda, LA; Johnsen, R; Wright, TG; Lee, EPF
2003The quest for PdII-PdII interactions : structural and spectroscopic studies and ab initio calculations on dinuclear [Pd2(CN)4(μ-diphosphane)2] complexesXia, BH; Che, CM; Zhou, ZY
2005The Singlet–Triplet separation in CF2 : state-of-the-art Ab Initio calculations and Franck–Condon simulations including AnharmonicityChau, FT; Mok, DKW ; Lee, EPF; Dyke, JM
1-Jul-2004Spectroscopy of K⁺〮Rg and transport coefficients of K⁺ in Rg (Rg=He ―Rn)Viehland, LA; Lozeille, J; Soldán, P; Lee, EPF; Wright, TG
15-Aug-2003Spectroscopy of Na⁺.Rg and transport coefficients of Na⁺ in Rg(Rg=He ―Rn)Viehland, LA; Lozeille, J; Soldán, P; Lee, EPF; Wright, TG
15-May-1998A study of the dissociation of CH₃CH₂SH⁺ by collisional activation : evidence of nonstatistical behaviorChen, Y; Stimson, S; Fenn, PT; Ng, CY; Li, WK; Ma, NL
14-Jul-2011Theoretical study of Cl ‾ RG (rare gas) complexes and transport of Cl‾ through RG (RG = He-Rn)Withers, CD; Wright, TG; Viehland, LA; Grossman, L; Kirkpatrick, CC; Lee, EPF
2003Vacuum preparation and ionization energies of FN3 and IN3Che, H; Bi, H; Zeng, Y; Meng, L; Zheng, S; Chau, FT; Wang, D
15-Jan-2011Vanishing critical thickness in asymmetric ferroelectric tunnel junctions : first principle simulationsCai, MQ; Zheng, Y; Ma, PW; Woo, CH
8-Nov-2002What is the ground electronic state of KO?Lee, EPF; Soldán, P; Wright, TG
22-Jun-2001The X˜²B₁, ²B₂, ²A₁, and ²A₂ states of oxygen difluoride cation (F₂ O⁺) : high-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F₂OWang, D; Chau, FT; Mok, DKW ; Lee, EPF; Beeching, L; Ogden, JS; Dyke, JM