Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies Loïc BarnesBaptiste SchindlerAbdul-Rahman Allouche Original Paper 02 November 2016 Article: 285
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? Juan Sanz GarcíaFabienne AlaryJean-Louis Heully Original Paper 29 October 2016 Article: 284
Planar aromaticity of D N h -symmetrical systems as a perturbed two-dimensional (2D) rigid rotor Denis S. Tikhonov Original Paper 29 October 2016 Article: 283
TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid Xueli Cheng Original Paper 29 October 2016 Article: 282
Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3 Xingzhen LaoJingxiao BaoHeng Zheng Original Paper 29 October 2016 Article: 281
Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study Lihui GuoFuqiang ZhangXiang Zhang Original Paper 28 October 2016 Article: 280
Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2 G. ProiettiK. K. AbelakI. Nobeli Original Paper 28 October 2016 Article: 279
DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere Ranjan PatraPascale Maldivi Original Paper 27 October 2016 Article: 278
Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups Chaofan SunYanpeng BaiQungui Wang Original Paper 27 October 2016 Article: 277
Computational study of the interaction between NO, NO+, and NO− with H2O Renato P. OrenhaLetícia R. San GregorioSérgio E. Galembeck Original Paper 26 October 2016 Article: 276
Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation GuiYun HangWenLi YuZhen Li Original Paper 26 October 2016 Article: 275
Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na+-polyethacrylate aqueous solution Praveenkumar SappidiUpendra Natarajan Original Paper 26 October 2016 Article: 274
Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations Javier RamosVictor L. Cruz Original Paper 26 October 2016 Article: 273
Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins Priya AntonyBincy BabyRanjit Vijayan Original Paper 26 October 2016 Article: 272
Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes Debdutta ChakrabortyPratim Kumar Chattaraj Original Paper 25 October 2016 Article: 271
The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites M. Hossein KhalilianSaber MirzaeiAvat Arman Taherpour Original Paper 25 October 2016 Article: 270
Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein Rafael Conceição de SouzaGabriela de Medeiros MunizJoão Lídio da Silva Gonçalves Vianez Júnior Original Paper 22 October 2016 Article: 269
Computational investigation of the properties of double furazan-based and furoxan-based energetic materials Mingzhu XiaYuting ChuFengyun Wang Original Paper 20 October 2016 Article: 268
Immunogenic decapeptide in melanoma immunotherapy Navnit Kumar MishraAnil Kumar SharmaTapan Kumar Mukherjee Original Paper 19 October 2016 Article: 267
Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration Chandresakaran PrathipaLakshminarayanan Akilandeswari Original Paper 17 October 2016 Article: 266
Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data Houmam BelaidiSalah BelaidiAbdou Boucekkine Original Paper 15 October 2016 Article: 265
In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent Vinodhkumar VijayakumarRamadoss VijayarajGünther H. Peters Original Paper 13 October 2016 Article: 264
Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions Adèle D. LaurentEdwin OttenDenis Jacquemin Original Paper 11 October 2016 Article: 263
Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates M. C. Bacchus-MontabonelF. Calvo Original Paper 11 October 2016 Article: 262
A theoretical analysis of substituent electronic effects on phosphine-borane bonds Paul A. Sibbald Original Paper 07 October 2016 Article: 261
Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals Marina LaineNuno A. BarbosaAleksander Filarowski Original Paper Open access 07 October 2016 Article: 260
A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1 James J. P. Stewart Original Paper Open access 06 October 2016 Article: 259
Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids Guillaume ChevrotEudes Eterno FiletiVitaly V. Chaban Original Paper 05 October 2016 Article: 258
Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach Yan-Zhen ZhengYu ZhouRui Guo Original Paper 05 October 2016 Article: 257
3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana A. V. RaevskyM. SharifiY. B. Blume Original Paper 05 October 2016 Article: 256
Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives Rogério V. A. JúniorGustavo L. C. MouraNathalia B. D. Lima Original Paper 04 October 2016 Article: 255