Results 21 to 30 of about 23,057 (226)
Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies [PDF]
, 2022 Composite ab initio methods based on local coupled-cluster approaches calculate the CCSD(T)/CBS energy at a significantly reduced computational cost than the corresponding canonical methods. While showing promising performance for general thermochemistry,
Karton, Amir +3 more
core +2 more sources
PLoS Genetics, 2020 Neuronal precursor cells undergo self-renewing and non-self-renewing asymmetric divisions to generate a large number of neurons of distinct identities.
Ivana Gaziova +3 more
doaj +1 more source
Acidity of HOCN, HSCN, HNCO, HNCS: A treatment from the viewpoint of ab initio approach [PDF]
Journal of the Serbian Chemical Society, 2005 The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels.
Pankratov Alexei N., Khmelev Sergei S.
doaj +1 more source
Journal of Dental Sciences, 2015 Background/purpose: There is remarkably little information in the literature comparing the prevalence of dental anomalies associated with mandibular second premolar (MP2) agenesis with control groups.
Kenan Cantekin, Mevlut Celikoglu
doaj +1 more source
Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD [PDF]
, 2019 The NO method for static correlation is combined with second-order Mller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation.
joshua wallace, hollett +3 more
core +1 more source
Computational Investigation of Structure and Reactivity of Methyl Hydrazinecarbodithioate [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2018 In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and
Bhuvanendra Singh +3 more
doaj
Free energy and enthalpy data of neutral and protonated clusters in the solvent phase
Data in Brief, 2021 Structures of neutral and protonated acetonitrile in the solvent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solvation of ions or molecules in acetonitrile.
Alhadji Malloum, Jeanet Conradie
doaj +1 more source
Spin contamination in MP2 and CC2, a surprising issue [PDF]
The Journal of Chemical Physics, 2021 When calculating the spin multiplicity at either the second-order Møller-Plesset (MP2) or the iterative second-order approximate coupled-cluster singles and doubles (CC2) levels of theory using the same strategy for the calculation of the expectation value as in regular CC theory together with the usual definitions of the MP2 and CC2 density matrices ...
Marios-Petros Kitsaras +1 more
openaire +2 more sources
Covalent anion of Li(HF) 3- system. An ab initio study
Eclética Química, 2018 In this paper, we report the stability of the Li(HF) 3- molecular anion calculated at the MP2/6- 31++G** and CCSD(T)/6-31++G** level of theory. Five possible conformers of Li(HF) 3- molecular anions have been determined employing ab initio MP2 method ...
J. Lu, A. F. Jalbout, Zhongxiang Zhou
doaj +1 more source
Energetic and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3 (MP2) investigation [PDF]
Journal of the Serbian Chemical Society, 2005 The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from ...
Ho H.O., Li W.K.
doaj +1 more source