Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag) Xuan ChenRui-Feng LuKai-Ming Deng Original Paper 05 June 2014 Article: 2313
Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions Pavel MachŠimon BudzákOndrej Kyseľ Original Paper 10 June 2014 Article: 2312
Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite KeFeng YanXiaoSen LiXuKe Ruan Review 08 June 2014 Article: 2311
Computational evaluation of factors governing catalytic 2-keto acid decarboxylation Di WuDajun YueLinda J. Broadbelt Original Paper 10 June 2014 Article: 2310
Structures of TraI in solution Nicholas J. ClarkMadushi RaththagalaJoseph E. Curtis Original Paper 06 June 2014 Article: 2308
Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules Jing-wen FengYue-Jie LiuJing-xiang Zhao Original Paper 29 May 2014 Article: 2307
Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands Jun YaoYong-Ming WangHong-Xing Zhang Original Paper 29 May 2014 Article: 2305
Aromaticity of azines through dyotropic double hydrogen transfer reaction MariaMuhammad HanifKhurshid Ayub Original Paper 07 June 2014 Article: 2304
DFT investigation of the mismatched base pairs (T-Hg-T)3, (U-Hg-U)3, d(T-Hg-T)2, and d(U-Hg-U)2 Tiziana Marino Original Paper 31 May 2014 Article: 2303
Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates Rezika LarabiSoraya AbtoucheMeziane Brahimi Original Paper 31 May 2014 Article: 2302
Mechanistic exploration of the catalytic cycles for the CO oxidation by O2 over FeO1–3 application of the energetic span model Huan-Jiang WangYong-cheng Wang Review 04 June 2014 Article: 2301
Franck–Condon factors using supervised artificial neural networks. I. The CF+ cation Lourdes SandovalJosé M. AmeroAlejandro Palma Original Paper 01 June 2014 Article: 2300
Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study Aziz ElkechaiFarida KiasAbdou Boucekkine Original Paper 31 May 2014 Article: 2294
NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one Zsófia DubrovayPéter G. Szalay Original Paper 24 May 2014 Article: 2293
Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor Tatsuroh MizushimaTakuya SugimotoNoriyuki Kurita Original Paper 25 May 2014 Article: 2292
Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I) Mehdi D. EsrafiliMahshad Vakili Original Paper 27 May 2014 Article: 2291
Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product André GrandNelly JorgeLeif A. Eriksson Original Paper 27 May 2014 Article: 2290
All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum Maria G. KhrenovaAlexander V. NemukhinJian-Ping Zhang Original Paper 23 May 2014 Article: 2287
Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and β Manish Kumar GuptaKrishna Misra Original Paper 05 June 2014 Article: 2286
REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain Vinod JaniUddhavesh B. SonavaneRajendra Joshi Original Paper 27 May 2014 Article: 2283
Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide Jiannan JiDecheng MengYanli Zeng Original Paper 08 June 2014 Article: 2282
Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations Yuan LiuLars Ojamäe Original Paper 16 May 2014 Article: 2281
Performance of four different force fields for simulations of dipeptide conformations: GlyGly, GlyGly−, GlyGly · Cl−, GlyGly · Na+ and GlyGly · (H2O)2 Chen DongLi Yong-ZhiLiu Bo Original Paper 27 May 2014 Article: 2279
AllerTOP v.2—a server for in silico prediction of allergens Ivan DimitrovIvan BangovIrini Doytchinova Original Paper 31 May 2014 Article: 2278
Intermediate electrostatic field for the elongation method Piotr KuźniarowiczKai LiuJacek Korchowiec Original Paper Open access 31 May 2014 Article: 2277
DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides Jozef MotyčkaPavel MachJan Urban Original Paper 27 May 2014 Article: 2274
Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach Paulius MikulskisSamuel GenhedenUlf Ryde Original Paper 29 May 2014 Article: 2273
On the origin of internal rotation in ammonia borane Monika ParafiniukMariusz P. Mitoraj Original Paper Open access 27 May 2014 Article: 2272
Analyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patterns Natércia F. BrásAntónio J. M. RibeiroMaria J. Ramos Original Paper 22 May 2014 Article: 2271
CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations Walter G. ReimersMiguel A. BaltanásMaría M. Branda Original Paper 07 June 2014 Article: 2270
A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers Hakan Kayi Original Paper 01 June 2014 Article: 2269
Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey Yali WanXueye WangNa Liu Original Paper 15 May 2014 Article: 2268
Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush Hua WangHeng ZhangZhen Xu Original Paper 16 May 2014 Article: 2267
Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase Hemant AryaMohane Selvaraj Coumar Original Paper 20 May 2014 Article: 2266
Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic study Amritpal SinghNeetu Goel Original Paper 15 May 2014 Article: 2265
Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water Yuanyuan QiRongxiu ZhuDongju Zhang Original Paper 15 May 2014 Article: 2264
Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds Francisco TorrensGloria Castellano Original Paper 29 May 2014 Article: 2263
Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase Samiyara BegumRanga Subramanian Original Paper 28 May 2014 Article: 2262
Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO) Tianyi WangChunmei ZhengMingzhu Xia Original Paper 24 May 2014 Article: 2261
Ab initio analysis on the interaction of CO2 binding to peracetated D-glucopyranose Chang HonghongYang CongcongQiao Yan Original Paper 21 May 2014 Article: 2259
An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base Serkan DemirHakan YilmazMüberra Andaç Original Paper 17 May 2014 Article: 2258
Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A Feifei TianCao YangPeng Zhou Original Paper 15 May 2014 Article: 2257
Mechanistic details for anthraniloyl transfer in PqsD: the initial step in HHQ biosynthesis Michael C. HutterChristian BrengelAnke Steinbach Original Paper 15 May 2014 Article: 2255
Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives Mauricio Angel Vega-TeijidoSarah El Chamy MalufOscar N. Ventura Original Paper 01 June 2014 Article: 2254
Computational screening of oxetane monomers for novel hydroxy terminated polyethers Radhakrishnan SarangapaniVikas D. GhuleArun K. Sikder Original Paper 27 May 2014 Article: 2253
Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study Reda M. El-ShishtawyAbdullah M. AsiriShaaban A. K. Elroby Original Paper 28 May 2014 Article: 2241
Geometric consequences of electron delocalization for adenine tautomers in aqueous solution Ewa D. RaczyńskaMariusz Makowski Original Paper Open access 15 May 2014 Article: 2234
Quantum chemical study of atmospheric aggregates: HCl•HNO3•H2SO4 Marian VerdesMiguel Paniagua Original Paper 21 May 2014 Article: 2232
Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations María Mar Quesada-MorenoJuan Ramón Avilés-MorenoJuan Jesús López-González Original Paper 12 June 2014 Article: 2229
On the large σ-hyperconjugation in alkanes and alkenes Judy I-Chia WuChangwei WangYirong Mo Original Paper 10 June 2014 Article: 2228