A model-integrated computing approach to nanomaterials simulation Christopher R. IacovellaGergely VargaPeter T. Cummings Regular Article 12 December 2012 Article: 1315
Br2 dissociation in water clusters: the catalytic role of water J. J. Santoyo-FloresA. CedilloM. I. Bernal-Uruchurtu Regular Article 12 December 2012 Article: 1313
Ice growth from supercooled aqueous solutions of reactive oxygen species Thilanga P. Liyana-ArachchiKalliat T. ValsarajFrancisco R. Hung Regular Article 09 December 2012 Article: 1309
First-principles study of structure and stability in Si–C–O-based materials A. Morales-GarcíaM. MarquésJ. M. Recio Regular Article 11 December 2012 Article: 1308
Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN Benjamin SchmidtWolfgang Quapp Regular Article 05 December 2012 Article: 1305
Repulsion integrals involving Slater-type functions and Yukawa potential Jaime Fernández RicoRafael LópezIgnacio Ema Regular Article 11 December 2012 Article: 1304
Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane Yongle LiHua Guo Regular Article 04 December 2012 Article: 1303
Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials Ling-Ling ZhangHe RenXiu-Mei Pan Regular Article 30 November 2012 Article: 1302
Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical Marc E. SegoviaKenneth IrvingOscar N. Ventura Regular Article 05 December 2012 Article: 1301
Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory Giuseppe ZantiDaniel Peeters Regular Article 01 December 2012 Article: 1300
Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil Carlos BistafaSylvio Canuto Regular Article 30 November 2012 Article: 1299
A simple DFT-based diagnostic for nondynamical correlation Uma R. FogueriSebastian KozuchJan M. L. Martin Regular Article 05 December 2012 Article: 1291