Effect of collision energy on the reaction mechanism of C(3P) + OH(X 2 Π) → CO(X 1 Σ +) + H(2S) Yanru Huang Original Paper 02 April 2015 Article: 103
In silico identification of novel kinase inhibitors by targeting B-Rafv660e from natural products database Zi-jie WangZhi-ning WanJin-ku Bao Original Paper 02 April 2015 Article: 102
Symmetric nested complexes of fullerenes Naveicy MarLuis Enrique SansoresRoberto Salcedo Original Paper 01 April 2015 Article: 101
Molecular dynamics simulation and conformational analysis of some catalytically active peptides Bahareh HonarparvarAdam A. Skelton Original Paper 01 April 2015 Article: 100
The DFT local reactivity descriptors of α-tocopherol Ivana FabijanićCvijeta Jakobušić BralaViktor Pilepić Original Paper 28 March 2015 Article: 99
Microsolvation and hydration enthalpies of CaS2O3(H2O) n (n = 0–19) and S2O3 2−(H2O) n (n = 0–16): an ab initio study Victor M. Rosas-GarcíaIsabel del Carmen Sáenz-TaveraMaría del Rosario Rojas-Unda Original Paper 28 March 2015 Article: 98
Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters Rafael R. do NascimentoFilipe C. D. A. LimaHelena M. Petrilli Original Paper 28 March 2015 Article: 97
Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study Umesh YadavaBindesh Kumar ShuklaDevesh Kumar Original Paper 25 March 2015 Article: 96
Carborane tuning on iridium complexes: redox-switchable second-order NLO responses Jiao WangWen-Yong WangYong-Qing Qiu Original Paper 21 March 2015 Article: 95
A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule Mariana KozlowskaJakub GoclonPawel Rodziewicz Original Paper 21 March 2015 Article: 94
Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H2O) n heteroclusters Juan D. RipollSol M. MejíaAída L. Villa Original Paper 19 March 2015 Article: 93
Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study Haiyan FuMeijuan CaoYanmin Yu Original Paper 19 March 2015 Article: 92
First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO Liang BianJin-bao XuTao Duan Original Paper 19 March 2015 Article: 91
Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis Durairaj SherlinSharmila Anishetty Original Paper 19 March 2015 Article: 90
Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube Mehdi D. EsrafiliMozhgan GhanbariParisa Nematollahi Original Paper 19 March 2015 Article: 89
Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study Harpreet KaurYellamraju U. Sasidhar Original Paper 17 March 2015 Article: 88
Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide Nisha JarwalPompozhi Protasis Thankachan Original Paper 17 March 2015 Article: 87
Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative Maryam NematiNematollah Arshadi Original Paper 14 March 2015 Article: 86
Influence of GHz electric fields on the mechanical properties of a microtubule S. S. SetayandehA. Lohrasebi Original Paper 13 March 2015 Article: 85
Conformational landscape and low lying excited states of imatinib Emil VinţelerNicoleta-Florina StanVasile Chiş Original Paper 13 March 2015 Article: 84
Pressure-imposed changes of benzoic acid crystals Piotr Cysewski Original Paper Open access 13 March 2015 Article: 83
Reactivity indices for natural bond orbitals: a new methodology Jesús Sánchez-Márquez Original Paper 12 March 2015 Article: 82
Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages Jianying ZhangXuedong Gong Original Paper 12 March 2015 Article: 81
The N2O activation by Rh5 clusters. A quantum chemistry study Oscar Olvera-NeriaRoberto AvilésEnrique Poulain Original Paper 11 March 2015 Article: 80
Hylleraas hydride binding energy: diatomic electron affinities Edward S. ChenHerman KeithEdward C. M. Chen Original Paper 11 March 2015 Article: 79
Relative stabilities of HCl•H2SO4•HNO3 aggregates in polar stratospheric clouds Marian VerdesM. Paniagua Original Paper 11 March 2015 Article: 78
The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br) Boaz G. OliveiraAbedin ZabardastiMaryam Salehnassaj Original Paper 10 March 2015 Article: 77
Insight into the substitution reactions of silylenoid H2SiLiF with GeH3X (X = F, Cl, Br): a theoretical study Bingfei YanWenzuo LiJianbo Cheng Original Paper 10 March 2015 Article: 76
A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A M. SobierajK. A. KrzyśkoB. Kierdaszuk Original Paper Open access 10 March 2015 Article: 75
Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2 Przemysław CzeleńBeata Szefler Original Paper Open access 10 March 2015 Article: 74
Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations Elham EsmailiMohsen Shahlaei Original Paper 08 March 2015 Article: 73
The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study Pu-pu ZhangLi ZhaoPu Tian Original Paper 08 March 2015 Article: 72
Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences Abdelkader LadjarafiKarine CostuasJean-François Halet Original Paper 08 March 2015 Article: 71
Computational study of missense mutations in phenylalanine hydroxylase Kamila RéblováPetr KulhánekLenka Fajkusová Original Paper 07 March 2015 Article: 70
Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CF3CF2CH(O•)OCH3/CF3CF2CH2OCH2O•) Debajyoti BhattacharjeeBhupesh Kumar MishraRamesh Chandra Deka Original Paper 07 March 2015 Article: 69
New insights into the insertion reactions of germylenoid H2GeLiF with RH (R = F, OH, NH2) Bingfei YanWenzuo LiJianbo Cheng Original Paper 07 March 2015 Article: 68
Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit Wei Han TuYi Yin TanSergei Manzhos Original Paper 07 March 2015 Article: 67
