Revisiting the negative dipole moment derivatives of HNgX molecules Wagner E. RichterLeonardo J. DuarteRoy E. Bruns Regular Article 23 March 2020 Article: 70
Preface Francisco B. C. MachadoAdélia J. A. AquinoAntonio G. S. de Oliveira-Filho Preface 21 March 2020 Article: 69
DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects Giuseppe E. SegretoJosephine AlbaMarco D’Abramo Regular Article 19 March 2020 Article: 68
The ground and first excited states of HoS studied by four-component relativistic KR-MCSCF and KRCI Shigeyoshi YamamotoHiroshi Tatewaki Regular Article 18 March 2020 Article: 67
Structures and vertical detachment energies of water cluster anions (H2O) n − with n = 6–11 Ruili ShiZhi ZhaoJijun Zhao Regular Article 17 March 2020 Article: 66
Competing ultrafast photoinduced electron transfer and intersystem crossing of [Re(CO)\(_3\)(Dmp)(His124)(Trp122)]\(^+\) in Pseudomonas aeruginosa azurin: a nonadiabatic dynamics study Sebastian MaiMaximilian F. S. J. MengerLeticia González Regular Article Open access 17 March 2020 Article: 65
The C–H bond activation by non-heme oxidant [(N4Py)FeIV(O)]2+ with external electric field Meng WangZexing Qu Regular Article 13 March 2020 Article: 64
Rethinking the description of water product in polyatomic OH/OD + XH (X ≡ D, Br, NH2 and GeH3) reactions: theory/experimental comparison J. Espinosa-GarciaM. García-ChamorroJose C. Corchado Regular Article 10 March 2020 Article: 63
Theoretical design and rotational conformation analysis of molecular bevel gear with triptycene as rotator Zishang JiaXinyu ZhangXueye Wang Regular Article 09 March 2020 Article: 62
Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method Dong-Xia ZhaoJian ZhaoZhong-Zhi Yang Regular Article 09 March 2020 Article: 61
Determination of molecular properties for moscovium halides (McF and McCl) Régis T. SantiagoRoberto L. A. Haiduke Regular Article 09 March 2020 Article: 60
Mechanism and kinetic investigations of 5-fluorouracil tautomeric conversions in the gas phase: DFT and CBS-QB3 methods using multichannel Rice–Ramsperger–Kassel–Marcus steady-state approximation theory Rahman Padash Regular Article 09 March 2020 Article: 59
Theoretical research on the photophysical properties of two series of iridium(III) complexes with β-ketoiminate and N,N′-diisopropylbenzamidinate ancillary ligands Jing GaoXin LiXiaohong Shang Regular Article 07 March 2020 Article: 58
Catalytic ethylene oxidation by Cu–Au core–shell nanoclusters: a computational study Jo-Yi TsengHsin-Tsung Chen Regular Article 05 March 2020 Article: 57
Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods Roger Varela LambrañoRicardo Vivas-ReyesJhon Zapata-Rivera Regular Article 05 March 2020 Article: 56
A theoretical investigation of the \({{\rm SO}}({{B}^{3}\Sigma ^{-}{-}{X}^{3}\Sigma ^{-}}\)) vibronic transition using accurate analytical potential energy functions Ramon S. da SilvaMaikel Y. Ballester Regular Article 04 March 2020 Article: 55
Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization László von Szentpály Regular Article Open access 24 February 2020 Article: 54
Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone Silio Lima MouraGabriel Freire Sanzovo FernandesLuiz Fernando Araujo Ferrão Regular Article 18 February 2020 Article: 53
Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution Andrés CedilloSonata KvedaravičiūtėKęstutis Aidas Regular Article 18 February 2020 Article: 52
Exact intrinsic half angular momentum from the Schrödinger equation Alejandro López-Castillo Regular Article 18 February 2020 Article: 51
The nature of the chemical bond in NO3, neutral and anion Apostolos Kalemos Regular Article 17 February 2020 Article: 50
Hydrogen-bonded contact ion pair in gaseous chloroethane: a multi-reference configuration interaction with singles and doubles (MR-CISD) study including extensivity corrections Elizete VenturaSilmar Andrade do Monte Regular Article 14 February 2020 Article: 49
Cooperative effect of hetero-nuclear MnNi+ cation enhancing C–H bond activation of cyclohexane: a theoretical study Feng LuLi LiZhiyuan Geng Regular Article 13 February 2020 Article: 48
Theoretical study of geometric, optical, nonlinear optical, UV–Vis spectra and phosphorescence properties of iridium(III) complexes based on 5-nitro-2-(2′,4′-difluorophenyl)pyridyl Mohamed BoukabeneHouari BrahimAbdelkrim Guendouzi Regular Article 13 February 2020 Article: 47
A DFT study on the possibility of embedding a single Ti atom into the perfect stanene monolayer as a highly efficient gas sensor Ji ZhouDan LiuAmirali Abbasi Regular Article 13 February 2020 Article: 46
Knoevenagel condensation versus Michael addition reaction in ionic-liquid-catalyzed synthesis of hexahydroquinoline: a SMD–DFT study R. Behjatmanesh-ArdakaniN. SafaeianM. Fallah-Mehrjardi Regular Article 13 February 2020 Article: 45
Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach Marco Franco-PérezCarlos A. Polanco-RamírezAlberto Vela Regular Article 06 February 2020 Article: 44
Transition-metal-free polycyclic indoline formation via a free radical pathway: a computational mechanistic study Chenguang LuoLin LuMing Lei Regular Article 06 February 2020 Article: 43
Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated \(\hbox {CO}_2\) to CO conversion Ana Paula de Lima BatistaAntonio G. S. de Oliveira-FilhoAtaualpa A. C. Braga Regular Article 06 February 2020 Article: 42
Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11− Osvaldo YañezDiego InostrozaWilliam Tiznado Regular Article 06 February 2020 Article: 41
