Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase Jason S. FellDarren M. SteeleBenjamin F. Gherman Regular Article 07 May 2015 Article: 71
Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected Mojtaba Alipour Regular Article 07 May 2015 Article: 70
Development of force field parameters for cyclopentane-modified peptide nucleic acids Anna K. Manukyan Regular Article 05 May 2015 Article: 69
Theoretical study on the mechanism of self-cleavage reaction of the glmS ribozyme Xue DongZhiyue TianYing Xue Regular Article 03 May 2015 Article: 68
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold José L. C. FajínFilipe TeixeiraM. Natália D. S. Cordeiro Regular Article 03 May 2015 Article: 67
Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids Amar ChaalaneDjillali MahiAhmed Dkhissi Regular Article 28 April 2015 Article: 66
Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell Ting-Ting ZhangJia WeiHai-Shun Wu Regular Article 25 April 2015 Article: 65
Electronic transport properties of linear homocatenated indium chains Yukihito Matsuura Regular Article 24 April 2015 Article: 64
Explicitly correlated interaction potential energy profile of imidazole + CO2 complex S. DalbouhaM. PrakashM. L. Senent Regular Article 22 April 2015 Article: 63
A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor Dapeng YangFeng ZhaoJian Lv Regular Article 22 April 2015 Article: 62
A molecular dynamics study of the evolution from the formation of the \({\text {C}}_{6}{\text {F}}_{6}\)–(\({\text {H}}_{2}{\text {O}})_{n}\) small aggregates to the \({\text {C}}_{6}{\text {F}}_{6}\) solvation M. AlbertíA. AmatF. Pirani Regular Article 22 April 2015 Article: 61
Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system Nicolás Ramos-BerdullasDiego López-CarballeiraIgnacio Pérez-Juste Regular Article 16 April 2015 Article: 60
Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations Thanh Tung PhamThibault LemaireSalah Naili Regular Article 16 April 2015 Article: 59
Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction Jeremy P. CoeMartin J. Paterson Regular Article 14 April 2015 Article: 58
Flavonols on graphene: a DFT insight Gregorio GarcíaMert AtilhanSantiago Aparicio Regular Article 14 April 2015 Article: 57
Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents Georgia M. A. JunqueiraFernando Sato Regular Article 14 April 2015 Article: 56
Dual fluorescence of 4-(dimethylamino)-pyridine: a comparative linear response TDDFT versus state-specific CASSCF study including solvent with the PCM model José M. López-de-LuzuriagaElena MansoDiego Sampedro Regular Article 11 April 2015 Article: 55
Invariant time-dependent exchange perturbation theory and its application to the particles collision problem E. V. OrlenkoT. LatychevskaiaF. E. Orlenko Regular Article 11 April 2015 Article: 54
A divide-and-conquer method with approximate Fermi levels for parallel computations Takeshi YoshikawaHiromi Nakai Regular Article 11 April 2015 Article: 53
