Spin polarization in SCC-DFTB Patrick MelixAugusto Faria OliveiraThomas Heine Regular Article 02 September 2016 Article: 232
Polynuclear Li12F13 − anion as a steric shielding agent with respect to selected metal ions Marcin Czapla Regular Article Open access 01 September 2016 Article: 231
Static and dynamic polarizabilities of oligothiophenes Jesús N. Pedroza-MonteroFrancisco A. DelesmaAndreas M. Köster Regular Article 26 August 2016 Article: 230
The influence of π-conjugation framework on intramolecular proton transfer and Stokes shift in 1,8-Dihydroxydibenzo[a,c]phenazine molecule: a DFT and TD-DFT study Chi MaYonggang YangYufang Liu Regular Article 25 August 2016 Article: 229
Competition for water between protein (from Haloferax mediterranei) and cations \(\hbox {Na}^+\) and \(\hbox {K}^+\): a quantum approach to problem Juan FerrerEmilio San-Fabián Regular Article 22 August 2016 Article: 228
Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose N. Scott WeingartenBetsy M. Rice Regular Article 20 August 2016 Article: 227
Exact exchange–correlation functional for the infinitely stretched hydrogen molecule E. MatitoD. CasanovaJ. M. Ugalde Regular Article 19 August 2016 Article: 226
Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters Mayra Lozano-EspinosaAlfredo Guevara-GarcíaMarcelo Galván Regular Article 18 August 2016 Article: 225
Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals Kabir M. UddinDavid J. HenryPeter L. Warburton Regular Article 17 August 2016 Article: 224
Ab initio studies of the structures and vibrational spectra of the hydrogen halide and lithium halide homo- and heterodimers and some mixed hydrogen halide/lithium halide heterodimers Catharine EsterhuysenThomas Anthony Ford Regular Article 17 August 2016 Article: 223
A theoretical study on the spectroscopy, structure, and stability of C2H3NS molecules Marcin GronowskiMichał TurowskiRobert Kołos Regular Article Open access 16 August 2016 Article: 222
Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine–Cytosine stacked dimer in water solution Javier CerezoLara Martínez-FernándezFabrizio Santoro Regular Article 16 August 2016 Article: 221
Polyalanine α-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory Joel Ireta Regular Article 16 August 2016 Article: 220
Unexpected cold curve sensitivity to GGA exchange form S. B. Trickey Regular Article 16 August 2016 Article: 219
Theoretical elucidation of the metabolic mechanisms of phenothiazine neuroleptic chlorpromazine catalyzed by cytochrome P450 isoenzyme 1A2 Zhiyu XueYan ZhangYing Xue Regular Article 13 August 2016 Article: 218
Ab initio and DFT studies of the interaction between carbonyl and thiocarbonyl groups: the role of S···O chalcogen bonds Wiktor ZierkiewiczJindřich FanfrlíkThérèse Zeegers-Huyskens Regular Article Open access 12 August 2016 Article: 217
Structure and bonding in WC n (n = 2–5) clusters Elizabeth FlórezGabriel MerinoC. Z. Hadad Regular Article 12 August 2016 Article: 216
Accelerating the computation of bath spectral densities with super-resolution Thomas MarkovichSamuel M. BlauAlán Aspuru-Guzik Regular Article 11 August 2016 Article: 215
Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties Anna Kaczmarek-KedzieraDariusz Kędziera Regular Article Open access 10 August 2016 Article: 214
The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint Paul GeerlingsZino BoisdenghienStijn Fias Regular Article 08 August 2016 Article: 213
Insights on the structural and electronic properties of ScC n + , YC n + , LaC n + (n = 3–6) systems Edison OsorioFranklin FerraroWilliam Tiznado Regular Article 08 August 2016 Article: 212
A qualitative model to identify non-radiative decay channels: the spiropyran as case study Marika SavareseUmberto RaucciIlaria Ciofini Regular Article 08 August 2016 Article: 211
Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase Tayde Villaseñor-GranadosSantiago GarcíaJuvencio Robles Regular Article 08 August 2016 Article: 210
Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition Isela RuizEduard MatitoTomás Rocha-Rinza Regular Article 08 August 2016 Article: 209
