Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations German Sastre Feature Article 22 May 2010 Pages: 259 - 270
Theoretical advances in the dissolution studies of mineral–water interfaces Shikha NangiaBarbara J. Garrison Feature Article 06 June 2010 Pages: 271 - 284
Higher hydrogen uptake capacity of C2H4Ti+ than C2H4Ti: a quantum chemical study Nitin WadnerkarVijayanand KalamseAjay Chaudhari Regular Article 19 December 2009 Pages: 285 - 292
An amber compatible molecular mechanics force field for the anticancer drug topotecan Giovanni ChillemiAndrea ColettaAlessandro Desideri Regular Article 19 December 2009 Pages: 293 - 302
Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H3N–HNC–HNC complex Baoan GongBo JingJiazhong Sun Regular Article 19 December 2009 Pages: 303 - 309
The role of orbital transformations in coupled-pair functionals Christian KollmarAndreas Heßelmann Regular Article 27 December 2009 Pages: 311 - 325
Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study Xiao-Fang ChenJi-Feng LiuKe-Li Han Regular Article 14 January 2010 Pages: 327 - 344
Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions Jane S. MurrayPat LanePeter Politzer Regular Article 12 January 2010 Pages: 345 - 354
Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach Anna BöhnhardtRalph KühneGerrit Schüürmann Regular Article 16 January 2010 Pages: 355 - 367
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu André S. P. GomesKenneth G. DyallLucas Visscher Regular Article Open access 23 January 2010 Pages: 369 - 381
The low-lying electronic states of BeAs: a first principles characterization Tiago Vinicius AlvesWillian HermosoFernando R. Ornellas Regular Article 22 January 2010 Pages: 383 - 391
A localized electrons detector for atomic and molecular systems Hugo J. BohórquezRussell J. Boyd Regular Article 09 February 2010 Pages: 393 - 400
Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study Xiang LiMadaliene S. M. WongKok Hwa Lim Regular Article 11 February 2010 Pages: 401 - 409
Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde M. V. VegaC. LavínI. Martín Regular Article 11 February 2010 Pages: 411 - 418
Theoretical study on dithieno[3,2-b:2′,3′-d]phosphole derivatives: high-efficiency blue-emitting materials with ambipolar semiconductor behavior Jie WuShuixing WuZhongmin Su Regular Article 14 February 2010 Pages: 419 - 427
