The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures Dmitry KhakimovVictor ZelenovTatyana Pivina Original Paper 01 April 2019 Article: 107
A DFT study on catalytic oxidative desulfurization with H2O2 over Ti-MWW zeolite Hanlu WangMei YuZhigeng Lin Original Paper 30 March 2019 Article: 106
Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study S. HaghighiR. AnsariS. Ajori Original Paper 29 March 2019 Article: 105
Computational study on acetamiprid-molecular imprinted polymer Camilla F. SilvaKeyller B. BorgesClebio S. Nascimento Jr Original Paper 28 March 2019 Article: 104
A computational study on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH) Eduardo N. MacielIuri N. SoaresGabriel L. C. de Souza Original Paper 28 March 2019 Article: 103
Bloch Oscillations in Fibonacci lattices: polaron formation Paulo Eduardo de BritoBernhard Georg EndersHugo Nicolas Nazareno Original Paper 28 March 2019 Article: 102
σ-Holes and Si···N intramolecular interactions Jane S. MurrayPeter Politzer Original Paper 27 March 2019 Article: 101
Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives Philipp EctorsDirk Zahn Original Paper 25 March 2019 Article: 100
Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach S. KannanR. ShankarP. Kolandaivel Original Paper 23 March 2019 Article: 99
Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient Raju DashMd. JunaidS. M. Zahid Hosen Original Paper 23 March 2019 Article: 98
Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study Aleksander P. WoźniakAndrzej LeśLudwik Adamowicz Original Paper 14 March 2019 Article: 97
A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3 Qiang WangQuanyu WangGuobin Lv Original Paper 13 March 2019 Article: 96
Polaron formation at impurity-endowed lattices Paulo Eduardo de BritoLuiz Antonio Ribeiro JuniorHugo Nicolas Nazareno Original Paper 11 March 2019 Article: 95
Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations Víctor Eduardo Comparán PadillaMaría Teresa Romero de la CruzGregorio Hernández Cocoletzi Original Paper 11 March 2019 Article: 94
Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals Oleg I. GromovSergei V. KuzinElena N. Golubeva Original Paper 11 March 2019 Article: 93
Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study Souad El MziouiSi Mohamed BouzzineMohamed Hamidi Original Paper 09 March 2019 Article: 92
DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications Leslie-Fernanda Velázquez-LópezSandy-María Pacheco-OrtinEsther Agacino-Valdés Original Paper 09 March 2019 Article: 91
Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas Saeed AhmadIvelina GeorgievaAnvarhusein A. Isab Original Paper 08 March 2019 Article: 90
Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study Rodrigo A. MendesShawan K. C. AlmeidaGabriel L. C. de Souza Original Paper 08 March 2019 Article: 89
Molecular docking and dynamic studies of crepiside E beta glucopyranoside as an inhibitor of snake venom PLA2 Mala S. KumarAmjesh R.Sudhakaran P. R. Original Paper 08 March 2019 Article: 88
Knowledge discovery through chemical space networks: the case of organic electronics Christian KunkelChristoph SchoberKarsten Reuter Original Paper 07 March 2019 Article: 87
Retraction Note to: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review Tayebeh HosseinnejadBahareh FattahiMajid M. Heravi Retraction Note 07 March 2019 Article: 86
