Structure and stability of sodium-doped helium snowballs through DFT calculations Maha LaajimiSafa MtiriHoucine Ghalla Regular Article 31 January 2020 Article: 40
Theoretical investigation on rotaxanes containing a pyridyl-acyl hydrazone moiety: chemical Z → E and photochemical E → Z isomerizations Zhongshuai LiangHailong WangXueye Wang Regular Article 31 January 2020 Article: 39
On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method Nicola Leone da RochaRogério Custodio Regular Article 31 January 2020 Article: 38
A molecular electron density theory investigation of the molecular mechanism, regioselectivity, stereoselectivity and chemoselectivity of cycloaddition reaction between acetonitrile N-oxide and 2,5-dimethyl-2H-[1,2,3]diazarsole Abdellah ZeroualMar Ríos-GutiérrezLuis Ramon Domingo Regular Article 31 January 2020 Article: 37
Conceptual density functional theory: status, prospects, issues Paul GeerlingsEduardo ChamorroPaul Ayers Regular Article 31 January 2020 Article: 36
Theoretical investigation of the record 7Li-NMR chemical shift in new sandwich-like aggregates of corannulene James McNeelyAndrey Yu. Rogachev Regular Article 28 January 2020 Article: 35
Tautomeric effect of guanine on stability, spectroscopic and absorbance properties in cytosine–guanine base pairs: a DFT and TD-DFT perspective Sumana GopRanjan SutradharT. P. Sinha Regular Article 27 January 2020 Article: 34
Formation of PS through radiative association Amaury A. de AlmeidaCarmen M. AndreazzaAntonio Carlos Borin Regular Article 24 January 2020 Article: 33
Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters Arka MitraGourhari JanaPratim K. Chattaraj Regular Article 24 January 2020 Article: 32
Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine) T. A. SalesT. C. Ramalho Regular Article 23 January 2020 Article: 31
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies Davide PrestiJan KadlecLaura Gagliardi Regular Article 23 January 2020 Article: 30
Neural network in the inverse problem of liquid argon structure factor: from gas-to-liquid radial distribution function F. S. CarvalhoJ. P. BragaC. E. M. Gonçalves Regular Article 22 January 2020 Article: 29
First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23) Wei SongPeng-fei MaWei Zhang Regular Article 21 January 2020 Article: 28
Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: SNAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride Ellen V. DalessandroJosefredo R. Pliego Jr. Regular Article 18 January 2020 Article: 27
The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties Ekaterina V. BartashevichYury V. MatveychukVladimir G. Tsirelson Regular Article 14 January 2020 Article: 26
A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure Tian LuQinxue Chen Regular Article 14 January 2020 Article: 25
Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface Mingjie LiuYihan ShaoQin Wu Regular Article 10 January 2020 Article: 24
3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations İskender MuzFahrettin GöktaşMustafa Kurban Regular Article 09 January 2020 Article: 23
Concept of reaction coordinate for dynamics of optically controlled non-equilibrium processes in condensed phase Mitradip DasAlok SamantaSwapan K. Ghosh Regular Article 08 January 2020 Article: 22
Adaptive aromaticity in ruthenacycles Dandan ChenRulin QiuJun Zhu Regular Article 08 January 2020 Article: 21
Engineering the excited state of graphitic carbon nitride nanostructures by covalently bonding with graphene quantum dots Shunwei ChenNaeem UllahRuiqin Zhang Regular Article 08 January 2020 Article: 20
Mechanistic study of the [2+2] cycloaddition reaction of cyclohexenone and its derivatives with vinyl acetate Haydar A. Mohammad-SalimHassan H. AbdallahMajdi Hochlaf Regular Article 07 January 2020 Article: 19