Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT Junxia YangYan ZhangYing Xue Original Paper 02 July 2019 Article: 209
Experimental and molecular modeling study of a novel arylsulfonamide chalcone Vitor S. DuarteGiulio D. C. D’OliveiraHamilton B. Napolitano Original Paper 01 July 2019 Article: 208
Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates Dorra KhiriRomain VandeputteFlorent Louis Original Paper 01 July 2019 Article: 207
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations Mariana KozlowskaBernd MeyerPawel Rodziewicz Original Paper Open access 29 June 2019 Article: 206
A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches C. A. MoreiraJ. M. F. CustódioH. B. Napolitano Original Paper 29 June 2019 Article: 205
Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution Dinh Quy HuongTran DuongPham Cam Nam Original Paper 27 June 2019 Article: 204
Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description Roberto SalcedoCitlalli RiosJavier Ibarra Original Paper 27 June 2019 Article: 203
NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine Yang YiBożena AdrjanSzczepan Roszak Original Paper Open access 26 June 2019 Article: 202
Acidity of the chlorinated phenols: DFT study and experiential affirmation Somayyeh KheirjouGholamhassan ImanzadehNasimeh Safari Original Paper 26 June 2019 Article: 201
Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves María F. Manrique-de-la-CubaPamela Gamero-BegazoBadhin Gómez Original Paper 25 June 2019 Article: 200
Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes Vladimir S. BystrovPavel S. ZelenovskiyVsevolod A. Tverdislov Original Paper 25 June 2019 Article: 199
A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states Judith P. AraújoMarcos D. AlvesMaikel Y. Ballester Original Paper 21 June 2019 Article: 198
Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock Ilke UgurMaja SchroftIris Antes Original Paper 20 June 2019 Article: 197
Solid state NMR and computational studies on cyclopentadienyl lithium Haijun JiaoWalter Bauer Original Paper 19 June 2019 Article: 196
A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations Sajad RasouliMohammad Reza MoghbeliSousa Javan Nikkhah Original Paper 17 June 2019 Article: 195
Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening Lucy R. BowenDennis J. LiScott Eagon Original Paper 17 June 2019 Article: 194
Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations Ralf Christian KlingCarolin BurchardtPeter Gmeiner Original Paper 17 June 2019 Article: 193
Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations Ryo AnanToshiya NakamuraNoriyuki Kurita Original Paper 16 June 2019 Article: 192
Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study S. FaragiA. HamedaniB. Arab Original Paper 15 June 2019 Article: 191
Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study Waldemar TejchmanMichal MichalskiSlawomir Berski Original Paper Open access 14 June 2019 Article: 190
A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals Adnan Ali KhanMehdi D. EsrafiliIftikhar Ahmad Original Paper 14 June 2019 Article: 189
Formation and fragmentation of the tungsten clusters in gas phase Ján MatúškaIvan SukubaJan Urban Original Paper 13 June 2019 Article: 188
Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1 Wei LiuPengfei LiYe Mei Original Paper 13 June 2019 Article: 187
Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria Daniel WiczewAnna BorowskaSebastian Kraszewski Original Paper Open access 11 June 2019 Article: 186
Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube Ali AghashiriForough Kalantari FotoohSaeedeh Hashemian Original Paper 10 June 2019 Article: 185
Water-assisted peptide bond formation between two double amino acid molecules in the gas phase Sylwia Freza Original Paper Open access 07 June 2019 Article: 184
Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent Eric L. GraefJoão B. L. Martins Original Paper 07 June 2019 Article: 183
A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions Sheng-Hai ZhuHan QinQi-Jun Liu Original Paper 07 June 2019 Article: 182
Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex Fei-peng ZhaiHong-en WeiFeng-yun Hu Original Paper 07 June 2019 Article: 181
The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene Xin ChenFan GeNanjun Lai Original Paper 07 June 2019 Article: 180
Pharmacophore modeling and virtual screening in search of novel Bruton’s tyrosine kinase inhibitors Aditya SharmaB. K. Thelma Original Paper 06 June 2019 Article: 179