Stability of polar ZnO surfaces studied by pair potential method and local energy density method Keju SunHai-Yan SuWei-Xue Li Regular Article 29 November 2013 Article: 1427
Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment Rodrigo M. GesterCarlos BistafaSylvio Canuto Regular Article 29 November 2013 Article: 1424
The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach Marek FreindorfThomas SextonDieter Cremer Regular Article 04 December 2013 Article: 1423
Density-matrix functional theory of strongly correlated fermions on lattice models and minimal-basis Hamiltonians W. TöwsM. SaubanèreG. M. Pastor Feature Article 30 November 2013 Article: 1422
Modern valence-bond description of aromatic annulene ions Peter B. KaradakovDavid L. Cooper Regular Article 26 November 2013 Article: 1421
Theoretical studies on the structures and electronic spectra of carbon chains C n N (n = 3–12) Yanxin ZhangYuanyuan LiJinglai Zhang Regular Article 22 November 2013 Article: 1420
CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation R. BoichotN. CoudurierM. Pons Regular Article 29 November 2013 Article: 1419
Density functional study on structures, stabilities, and electronic properties of size-selected Pd n Si q (n = 1–7 and q = 0, +1, −1) clusters Pakiza BegumDebajyoti BhattacharjeeRamesh C. Deka Regular Article 19 November 2013 Article: 1418
A perspective on the localizability of Hartree–Fock orbitals Ida-Marie HøyvikKasper KristensenPoul Jørgensen Regular Article 19 November 2013 Article: 1417
Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory Gangotri DeySimon D. Elliott Regular Article 14 November 2013 Article: 1416
Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values Branko RuscicDavid FellerKirk A. Peterson Regular Article Open access 22 November 2013 Article: 1415
Modeling alumina atomic layer deposition reaction kinetics during the trimethylaluminum exposure Curtisha D. TravisRaymond A. Adomaitis Regular Article 26 November 2013 Article: 1414
Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives Jun-Sheng ChenRun-Ze LiuTian-Shu Chu Regular Article 17 November 2013 Article: 1411
Improved accuracy benchmarks of small molecules using correlation consistent basis sets David FellerKirk A. PetersonBranko Ruscic Regular Article 22 November 2013 Article: 1407
How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations? Marie Humbert-DrozXiuwen ZhouTomasz A. Wesolowski Feature Article 06 November 2013 Article: 1405