INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
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A first principles study of nonlinear optical properties of a quinoline derivative.
10:doi.org/10.1002.
2022-01-01
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Can the quasi-molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons.
xxx:xxx.
2022-01-01
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Electron and positron elastic scattering by non-central potentials: Matrix elements and symmetry properties in the first Born approximation.
122:e26909.
2022-01-01
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Increasing the kinetic stability of a gas-phase contact ion-pair through enhancement of the carbocation stability.
122:1-10.
2022-01-01
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Young-type interference in soft lepton scattering of diatomic homonuclear molecules.
122:1-12.
2022-01-01
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A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100¿years of history.
121:e26808.
2021-01-01
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Canonical versus explicitly correlated coupled cluster: Post-complete-basis-set extrapolation and the quest of the complete-basis-set limit.
121:e26598.
2021-01-01
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Challenges in studying steric interactions in highly strained perhalogenated alkanes and silanes.
121:e26785.
2021-01-01
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Comment on -Fisher information of a vector potential for time-dependent Feinberg-Horodecki equation-.
121:1.
2021-01-01
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Dynamics and stability of matter-wave solitons in cigar-shaped Bose-Einstein condensates dragged by Pöschl-Teller potential.
121:1-9.
2021-01-01
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Information and thermodynamic properties of a non-Hermitian particle ensemble.
120:e26645.
2021-01-01
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Regio and stereochemical probes of iodine interactions in diiodocyclododecanes.
121:e26739.
2021-01-01
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Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO) n nanoclusters.
121:e26642.
2021-01-01
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Statistical properties of linear Majorana fermions.
121:e26749.
2021-01-01
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Toward a two-dimensional NbS2-based electrode for lithium-ion batteries.
121:e26603.
2021-01-01
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IRMOF -8: Theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption.
121:1-14.
2020-01-01
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MP2 versus density functional theory calculations in CO 2 -sequestration reactions with anions: Basis set extrapolation and solvent effects.
120:1-11.
2020-01-01
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A comparative multi-reference configuration interaction study of the low-lying states of two thione isomers of thiophenol.
120:---------.
2020-01-01
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A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring-opening reaction.
1:1-14-1.
2020-01-01
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Combining electronic properties and virtual screening for the development of new antioxidants: Trolox-like compounds as application example.
120:1-13.
2020-01-01
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Electronic and vibrational hyperpolarizabilities of alkali- and alkaline-earth-doped boron nitride nanotubes.
120:1-13.
2020-01-01
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Hydrogen sulphide H 2 S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions.
120:1-14.
2020-01-01
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Linear response of the indirect J ¿coupling alternation to the energy gap of increasing π¿conjugated oligomers.
121:e26474.
2020-01-01
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Mechanisms for N 3 formation in radiated solid nitrogen: Computational predictions including excited electronic states.
120:1-9.
2020-01-01
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Nature of the bond, reduction potential, and solvation properties of ruthenium nitrosyl complexes of the type trans- [Ru( NH 3 ) 4 (L)( NO )] 2+/3+ and [Ru(salen)(L)( NO )] 2+/3+ in different charge and spin states.
121:XX-n/a.
2020-01-01
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Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy.
120:e26135.
2020-01-01
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Parameterization and validation of a new force field for Pt( ) complexes of 2¿(4¿¿amino¿2¿¿hydroxyphenyl)benzothiazole.
121:1-10.
2020-01-01
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Quantum mechanical modeling of Zn¿based spinel oxides: Assessing the structural, vibrational, and electronic properties.
120:26368.
2020-01-01
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Temperature dependence on phase evolution in the BaTiO 3 polytypes studied using ab initio calculations.
120:1-3.
2020-01-01
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https://openalex.org/S167203149
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