Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit Aneta BuczekTeobald KupkaAdriana Żyła Original Paper Open access 22 January 2016 Article: 42
On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations S. RouhiY. AlizadehR. Ansari Original Paper 20 January 2016 Article: 41
The sphere-in-contact model of carbon materials Constantinos D. Zeinalipour-YazdiDavid P. PullmanC. Richard A. Catlow Original Paper Open access 20 January 2016 Article: 40
Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations H. H. ChangR. X. CaoY. Qiao Original Paper 19 January 2016 Article: 39
A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite Xiangfei JiZhuanzhuan AnXiaofeng Yang Original Paper 19 January 2016 Article: 38
Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors Roman SchillingRainer H. A. FinkWolfgang B. Fischer Original Paper 19 January 2016 Article: 37
Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicals Liu YanWang WenliangRen Hongjiang Original Paper 19 January 2016 Article: 36
Computational benchmark for calculation of silane and siloxane thermochemistry Marek CyprykBartłomiej Gostyński Original Paper 19 January 2016 Article: 35
Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures Shuang HuangBao-Zhu YangAi-Min Ren Original Paper 18 January 2016 Article: 34
Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules Jose G. Méndez-BermúdezHector Dominguez Original Paper 15 January 2016 Article: 33
Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein Hsin-Chieh TangPei-Chun ChangYu-Chian Chen Original Paper 12 January 2016 Article: 32
Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions C. Ruben VosmeerDerk P. KooiDaan. P. Geerke Original Paper Open access 12 January 2016 Article: 31
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions Dušan N. SredojevićPredrag V. PetrovićSnežana D. Zarić Original Paper 12 January 2016 Article: 30
On the properties of Se ⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction Fangfang ZhouRuirui LiuHouyu Zhang Original Paper 11 January 2016 Article: 29
Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms Alejandro ValderramaRadamés ReynosoVivianne Marquina Original Paper 09 January 2016 Article: 28
How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene Yao-Dong SongLi-Ming WuXiao-Wen Tang Original Paper 09 January 2016 Article: 27
Solvation of the morpholinium cation in acetonitrile. Effect of an anion Vitaly V. ChabanNadezhda A. Andreeva Original Paper 07 January 2016 Article: 26
Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells Natalia InostrozaFernando MendizabalCristian Linares-Flores Original Paper 07 January 2016 Article: 25
Empirical correction for PM7 band gaps of transition-metal oxides Xiang LiuKarl Sohlberg Original Paper 06 January 2016 Article: 24
Theoretical studies of the role of C-terminal cysteines in the process of S-nitrosylation of human Src kinases Fernanda R. AndrePaloma Freire dos SantosDaniela G. Rando Original Paper 05 January 2016 Article: 23
Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores William R. W. WelchMohammad Piri Original Paper 05 January 2016 Article: 22
The effect of Li doping on the nonlinear optical properties of [2.2]paracyclophane Gang SunXi-Xin DuanChun-Guang Liu Original Paper 05 January 2016 Article: 21
Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics Katarzyna Kulczycka-MierzejewskaJoanna TrylskaJoanna Sadlej Original Paper 05 January 2016 Article: 20
Periodic density functional theory study of the high-pressure behavior of crystalline l-serine-l-ascorbic acid Limin ChenChunsheng LiuZiyue Xiang Original Paper 28 December 2015 Article: 19
A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis Sigismund T. A. G. MelissenVincent TognettiLaurent Joubert Original Paper 22 December 2015 Article: 18
DFT investigation on dihydrogen-bonded amine-borane complexes Shihai YanHongmei ZouLixiang Sun Original Paper 22 December 2015 Article: 17
Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates Dehui ChangQiaoqiao YangRan Fang Original Paper 22 December 2015 Article: 16
Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications Xiaorui LiuChengzhi HuangMing Li Original Paper 21 December 2015 Article: 15
Structural signatures of DRD4 mutants revealed using molecular dynamics simulations: Implications for drug targeting Nidhi JatanaLipi ThukralN. Latha Original Paper 17 December 2015 Article: 14
Active site binding modes of inhibitors of Staphylococcus aureus mevalonate diphosphate decarboxylase from docking and molecular dynamics simulations James K. AddoD. Andrew SkaffHenry M. Miziorko Original Paper 17 December 2015 Article: 13
Evidence supporting a critical contribution of intrinsically disordered regions to the biochemical behavior of full-length human HP1γ Gabriel VelezMarisa LinRaul Urrutia Original Paper Open access 17 December 2015 Article: 12
An insight into the interaction of L-proline with the transition metal cations Fe2+, Co2+, Ni2+: a gas phase theoretical study Behzad Khalili Original Paper 16 December 2015 Article: 11
Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes Ming-Xiu LiuHong-Ying ZhuoJian-Bo Cheng Original Paper 16 December 2015 Article: 10
Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study Wen QianWeibin ZhangChaoyang Zhang Original Paper 15 December 2015 Article: 9
Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation Xue-Feng RenGuo-Jun KangQiong-Qiong He Original Paper 11 December 2015 Article: 8
Molecular assembly of lethal factor enzyme and pre-pore heptameric protective antigen in early stage of translocation Laleh AlisaraieIsabelle Rouiller Original Paper 11 December 2015 Article: 7
A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation–molecule complexes, XCH+–N2 (X = O, S) Samiyara BegumRanga Subramanian Original Paper 09 December 2015 Article: 6
Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes Qiang Zhao Original Paper 09 December 2015 Article: 5
Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants Weng Ieong TouKun-Lung ChangCalvin Yu-Chian Chen Original Paper 08 December 2015 Article: 4
DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding Igor S. IgnatyevManuel MontejoJuan Jesús López González Original Paper 07 December 2015 Article: 3
Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS H. Y. LiuC. H. FangJ. T. Miao Original Paper 07 December 2015 Article: 2
Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH) Li Fei JiAn Yong LiZhi Xing Ge Original Paper 07 December 2015 Article: 1