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Mutual influence of parallel, CH/O, OH/pi and lone pair/pi interactions in water/benzene/water system
(Elsevier, 2013)
The mutual influence of OH/pi, CH/O, parallel alignment (all attractive) and lone pair/pi (repulsive) water/benzene interactions was studied with ab initio calculations on water/benzene/water systems. The energies of the ...
Electronic features and hydrogen bonding capacity of the sulfur acceptor in thioureido-based compounds. Part 2. Further insight by theoretical charge density study
(Elsevier, 2015)
Theoretical charge density analysis of the thioureido based compound 4-methyl-3-thiosemicarbazide (MeTSC) is used in this study with the aim to provide additional insight into electronic features of the thioureido sulfur ...
Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
(Elsevier, 2012)
Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) ...
Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study
(Elsevier, 2015)
The conformational properties (C-4(1), C-1(4), and skew ring structures, side chain torsion) of methyl 2,4-(1) and 3,4-O-diacetyl (2) as well as 2,4-(3) and 3,4-O-dibenzoyl (4)-SS-D-xylopyranoside are calculated by ...
Best methods for calculating interaction energies in 2-butene and butane systems
(Elsevier, 2017)
Benchmarking study on eighteen methods, including MP2, B2PLYP-D3, B2PLYP-D3BJ, coB97xD, M05-D3, M06-D3, M052X-D3, M061-1F-D3, PBEO-D3, PBEO-D3BJ, B3LYP-D3, B3LYP-D3DJ, TPSS-D3, TPSS-D3BJ, BP86-D3, BP86-D3BJ, BLYP-D3, ...