ab initio methods
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
14
Spectroscopic Analysis, Electronic, Optical and Thermodynamical Properties of 2 amino 5 fluorobenzonitrile by Ab Initio Methods
12
Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods
9
Ab initio and DFT Studies of Be(BH4)2
7
Ab initio study on the magnetostructural properties of MnAs
14
Variationnal Calculation of the Doubly (nl) 21Lp Excited States of He-Like Ions Via the Screening Constant by Unit Nuclear Charge Formalism
15
Ab initio Structure Prediction Methods for Battery Materials103-118
16
Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases : Unusual conformational changes between phases
25
Ab initio Quantum Chemistry Methods for Modeling Molecular Excited States Beyond Configuration Interaction Singles
146
Ab initio derivation of model energy density functionals
11
Exchange coupling in CaMnO3and LaMnO3 : an ab initio study
175
Ab initio dynamical exchange interactions in frustrated antiferromagnets
9
Extracting DNA words based on the sequence features: non-uniform distribution and integrity
15
1 Studies of Halogen Bonding Induced by
13
Deuterium adsorption on Multi Carbon Nano-cone (MNCx, X=2-7) including BN Nano-cone: A model for D2 storage
10
Vibrational spectra and assignment of 3 (2 Nitrophenoxy) phthalonitrile by Ab initio Hartree Fock and Density Functional Methods
19
Modeling surface motion effects in N2 dissociation on W(110): Ab Initio Molecular Dynamics Calculations and Generalized Langevin Oscillator Model
45
Computational Studies of Vibration Spectra and Thermodynamic Properties of Metformin Using HF, DFT Methods
8
Multifractality of ab initio wave functions in doped semiconductors
7