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Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method
Suhita Basumallick
2020-02-14T09:28:17Z
First-principles perspectives on detection properties of sulphur mustard gas using novel electroresistive ϵ-Arsenene nanosheet device
R. Bhuvaneswari
2020-02-14T05:50:11Z
The influence of CH … π interaction on coupling constants across N … H–F hydrogen bond in a substituted T-shaped configuration: a theoretical study
Sotoodeh Bagheri
2020-01-30T06:45:40Z
Density functional theory and time-dependent density functional study a series of iridium complexes with low-efficiency roll-off properties
Zheng-Kun Qin
2020-01-27T06:34:52Z
Simulation of diffusio-phoretic motion of colloidal particle suppressed by bound solutes within adsorption shell
Jiachen Wei
2020-01-27T05:25:00Z
Novel methodology for the calculation of the enthalpy of enclathration of methane hydrates using molecular dynamics simulations
Ioannis N. Tsimpanogiannis
2020-01-17T10:39:47Z
A quantum mechanical explanation of the structure of vinyl cation based on a CASSCF/CASMP2 study
Panayiotis C. Varras
2020-01-06T08:39:07Z
Vibrational energy redistribution and vibrational dynamics of methanol mixed with Rhodamine 101 dye
Xiaosong Liu
2019-12-31T06:44:59Z
Accurate second Kerr virial coefficient of rare gases from the state-of-the-art
ab initio
potentials and (hyper)polarizabilities
Min Yang
2019-12-26T12:03:35Z
Ab initio
investigation of the structures and energies of spiropyran and merocyanine isomers
Roger D Amos
2019-12-17T13:16:56Z
