Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes Javier CerezoFabrizio SantoroGiacomo Prampolini Regular Article 05 May 2016 Article: 143
Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments Ibtissem JendoubiChedli GhanmiHamid. Berriche Regular Article 05 May 2016 Article: 142
Theoretical insight into the coordination number of hydrated \(\mathrm{Zn}^{2+}\) from gas phase to solution Chandramohan JanaGilles OhanessianCarine Clavaguéra Regular Article 05 May 2016 Article: 141
Competition between intramolecular hydrogen and pnictogen bonds in protonated systems Goar Sánchez-SanzCristina TrujilloJosé Elguero Regular Article 02 May 2016 Article: 140
Competition reaction-based prediction of polyamines’ stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet) Adedapo S. AdeyinkaBryan W. BullingIgnacy Cukrowski Regular Article 30 April 2016 Article: 139
What roles do the residue Asp229 and the coordination variation of calcium play of the reaction mechanism of the diisopropyl-fluorophosphatase? A DFT investigation Chao XuLing YangRong-Zhen Liao Regular Article 28 April 2016 Article: 138
Experimental and density functional study on electronic structure and electronic circular dichroism of the phenylpyrazole insecticides enantiomers and the probable chiral catabolites Gao-Zhang GouBo ZhouWei Liu Regular Article 26 April 2016 Article: 137
The influence of the DFT approach on the structure and relative stability of models for cellulose I allomorphs Alejandra M. Navarrete-LópezMaría Luisa San-RománClaudio M. Zicovich-Wilson Regular Article 26 April 2016 Article: 136
Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes Eduardo P. da RochaAlexandre A. CastroElaine F. F. da Cunha Regular Article 25 April 2016 Article: 135
Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study Lei ZhangMing-Gang JuWanZhen Liang Regular Article 25 April 2016 Article: 134
Noble gas endohedral fullerenes, Ng@C60 (Ng=Ar, Kr): a particular benchmark for assessing the account of non-covalent interactions by density functional theory calculations Bogdan FrecusCristina M. ButaFanica Cimpoesu Regular Article 25 April 2016 Article: 133
Photoinduced electron transfer in a dichromophoric peptide: a numerical experiment Massimiliano AschiMarco D’AbramoAndrea Amadei Regular Article 23 April 2016 Article: 132
Water-catalyzed decomposition of the simplest Criegee intermediate CH2OO Long ChenWenliang WangBozhou Wang Regular Article 21 April 2016 Article: 131
Astaxanthin interacting with metal clusters: free radical scavenger and photovoltaic materials Ana Martínez Regular Article 19 April 2016 Article: 130
A complete basis set study of the lowest n–π* and π–π* electronic transitions of acrolein in explicit water environment Carlos BistafaLucas Modesto-CostaSylvio Canuto Regular Article 19 April 2016 Article: 129
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar Kenneth G. Dyall Regular Article 19 April 2016 Article: 128
Ground and low-lying excited states of PtCN and PdCN: theoretical investigation including spin–orbit coupling Jiwon MoonTae Kyu KimJoonghan Kim Regular Article 16 April 2016 Article: 127
The optical properties of CuPbSbS3-bournonite with photovoltaic applications C. Tablero Regular Article 15 April 2016 Article: 126
Investigating the properties of muchimangin B through comparisons with related and model structures Liliana Mammino Regular Article 15 April 2016 Article: 125
Unraveling charge transfer processes with the quantum theory of atoms-in-molecules Vincent TognettiLaurent Joubert Regular Article 15 April 2016 Article: 124
Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface M. HaloA. M. FerrariS. Casassa Regular Article 15 April 2016 Article: 123
Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material M. Isabel MenéndezRamón LópezGloria Cárdenas-Jirón Regular Article 15 April 2016 Article: 122
Spectroscopic fingerprints of DNA/RNA pyrimidine nucleobases in third-order nonlinear electronic spectra Angelo GiussaniJavier Segarra-MartíMarco Garavelli Regular Article 13 April 2016 Article: 121
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential Javier Carmona-EspíndolaJosé L. GázquezS. B. Trickey Regular Article 13 April 2016 Article: 120
Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand Debdutta ChakrabortySudip PanPratim K. Chattaraj Regular Article 12 April 2016 Article: 119
TDDFT investigation on methylviologen, 3,7-diazabenzophosphole, and helical helquat electrochromic systems Bruna Clara De SimoneTiziana MarinoNino Russo Regular Article 11 April 2016 Article: 118
On the different strength of photoacids Paola CiminoUmberto RaucciNadia Rega Regular Article 11 April 2016 Article: 117
Accurate multi-reference study of Si3 electronic manifold C. E. M. GonçalvesB. R. L. GalvãoJ. P. Braga Regular Article 07 April 2016 Article: 116
Dipole analyses for short-circuit current in organic photovoltaic devices of diketopyrrolopyrrole-based donor and PCBM Shohei KodaMikiya FujiiKoichi Yamashita Regular Article 06 April 2016 Article: 115
A systematic, quantum-mechanical, finite-order approach for the quantitative determination of molecular internal electric fields in guest–host systems from Stark spectroscopy Hannah E. WagieJӧrg C. WoehlPeter Geissinger Regular Article 06 April 2016 Article: 114