A DFT study on the oxidation of cyclotrisilene by nitrous oxide: the σ- and π-bonds reactivity Cem Burak Yildiz Regular Article 04 January 2020 Article: 18
Atomic effective potentials for starting molecular electronic structure calculations Dimitri N. LaikovKsenia R. Briling Regular Article 01 January 2020 Article: 17
Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study Ernest OpokuGrace ArhinEvans Adei Regular Article 01 January 2020 Article: 16
Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au) Ranita PalGourhari JanaPratim Kumar Chattaraj Regular Article 24 December 2019 Article: 15
Modular bonding picture for aromatic borometallic molecular wheels Fu Kit SheongJing-Xuan ZhangZhenyang Lin Regular Article 24 December 2019 Article: 14
A valence bond perspective of the reaction force formalism Luis RinconF. Javier TorresVladimir Rodriguez Regular Article 23 December 2019 Article: 13
Bonding and electronic structures in dinuclear (X)[(Ind)M2L2] complexes (M = Ni, Pd, L = CO, PEt3, X = Cl, Allyl, Ind = indenyl, Cp = cyclopentadienyl): analogy between four-electron donor ligands Sabri MecheriBachir ZouchouneSaber-Mustapha Zendaoui Regular Article 16 December 2019 Article: 12
DFT/TDDFT investigation on the D–π–A type molecule probes 4-(5-R-thiophen-2-yl)-2-isobutyl-2H-[1,2,3]triazolo[4,5-e][1,2,4] triazolo[1,5-a]pyrimidines: fluorescence sensing mechanism and roles of weak interactions Yinhua MaLiqiang FengTianshu Chu Regular Article 14 December 2019 Article: 11
Mechanism analysis of transient ligand-induced β-C–H arylation of α-methyl pentanone Caihua ZhouTao YangGuang Fan Regular Article 13 December 2019 Article: 10
Protein polarization effects in the thermodynamic computation of vibrational Stark shifts Alissa M. RichardJosé A. Gascón Regular Article 13 December 2019 Article: 9
Hypervalent halogen hydrides HalHn (Hal = Cl, Br, I; n = 3, 5, 7): DFT and ab initio stability prediction Alexander A. Sikalov Regular Article 12 December 2019 Article: 8
Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]2 Zn complexes Walid LamineSalima BoughdiriHenry Chermette Regular Article 28 November 2019 Article: 7
First-principles study of the reaction mechanism governing the SNAr of the dimethylamine on 2-methoxy-5-nitrothiophenes Amal SmaouiKhaled EssalahBahouedine Tangour Regular Article 28 November 2019 Article: 6
DFT performance in the IQA energy partition of small water clusters Fernando Jiménez-GrávalosJosé Luis Casals-SainzJosé Manuel Guevara-Vela Regular Article 26 November 2019 Article: 5
Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation Jian-Jie WangYao-Dong SongQian-Ting Wang Regular Article 26 November 2019 Article: 4
Solid solution strengthening mechanism and interstitial diffusion behavior of rare earth element lanthanum in austenite using first-principles calculations Dongyu FanChunning LiuJian Yang Regular Article 25 November 2019 Article: 3
A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical R. BhuvaneswariK. Senthilkumar Regular Article 25 November 2019 Article: 2
Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling Yulei GuanRu LiuJirong Song Regular Article 23 November 2019 Article: 1
