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Quantitative assessment of intramolecular hydrogen bonds in neutral histidine Seth F. YannaconeDaniel SethioElfi Kraka Regular Article 27 June 2020 Article: 125
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of 1,4-diphosphorinium-3-olates with methyl acrylate and methyl methacrylate Dhanashree HalloomanMar Ríos-GutiérrezPonnadurai Ramasami Regular Article 27 June 2020 Article: 124
Effects of Cr doping in δ-MoN: structural, magnetic and spin transport properties Jing YuKeda WangQi Guo Regular Article 27 June 2020 Article: 123
Correction to: On fractional charge in molecules and materials Haibin Su Correction 25 June 2020 Article: 122
W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene Caio M. PortoLucas C. SantanaNelson H. Morgon Regular Article 23 June 2020 Article: 121
Characterization of charge transfer excited states in [2Fe–2S] iron–sulfur clusters using conventional configuration interaction techniques Adam Kubas Regular Article Open access 22 June 2020 Article: 120
A DFT study on the molecular mechanism of the conjugated nitroalkenes polymerization process initiated by selected unsaturated nucleophiles Agnieszka Kącka-ZychRadomir Jasiński Regular Article Open access 19 June 2020 Article: 119
On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches Michele A. SalvadorFelipe C. T. AntonioPaula Homem-de-Mello Regular Article 19 June 2020 Article: 118
A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins Jing WangFarhan SiddiqueAdelia J. A. Aquino Regular Article 18 June 2020 Article: 117
The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit Sheng-Jie LuYi-Fang Wu Regular Article 17 June 2020 Article: 116
Molecular hydration of carbohydrates: quantum chemical study of xylofuranose–(H2O)n clusters Amol R. KoliSachin D. Yeole Regular Article 16 June 2020 Article: 115
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Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage Bruno D. MilanezJulio C. V. ChagasFrancisco B. C. Machado Regular Article 16 June 2020 Article: 113
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions Zoi SaltaAgnie M. KosmasVincenzo Barone Regular Article 16 June 2020 Article: 112
Relativistic effects on the energetic stability of \(\hbox {Pb}_5\) clusters Franklin FerraroAndy D. Zapata-EscobarAlejandro F. Maldonado Regular Article 13 June 2020 Article: 111
An ab initio study of some hydrogen-bonded complexes of chloroform and bromoform: red-shifted or blue-shifted hydrogen bonds? Ponnadurai RamasamiThomas A. Ford Regular Article 11 June 2020 Article: 110
Theoretical VCD response in the C-H stretching region of methyl α and β L-Fucopyranoside: a different behavior from monosaccharides Sofiane MoussiOurida Ouamerali Regular Article 10 June 2020 Article: 109
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation Leticia O. LaierMarcelo AssisElson Longo Regular Article 10 June 2020 Article: 108
Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: a DFT study Nuttaporn JanprapaViwat VchirawongkwinChinapong Kritayakornupong Regular Article 08 June 2020 Article: 107
On the chemical potential of the hydrogen atom P. FuentealbaC. Cárdenas Regular Article 08 June 2020 Article: 106
Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics Ana Carolina da Silva CostaSaulo Cardoso CarvalhoRoseane Maria Ribeiro-Costa Regular Article 06 June 2020 Article: 105
Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number M. GhnimiM. MbarekK. Alimi Regular Article 05 June 2020 Article: 104
Structure, stability and bonding features of AlnSim clusters Omklsoum M. RahmaHongshan Chen Regular Article 04 June 2020 Article: 103
DFT benchmark study of the O–O bond dissociation energy in peroxides validated with high-level ab initio calculations Danilo J. CarmonaPablo JaqueEsteban Vöhringer-Martinez Regular Article 04 June 2020 Article: 102
The investigation on ibuprofen methyl ester isomerization as a fundamental stage in the preparation of antipyretic medicine (R)-ibuprofen: a computational insight Saba HadidiFarshad ShiriMohammadsaleh Norouzibazaz Regular Article 04 June 2020 Article: 101