On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane Wiktor ZierkiewiczDariusz C. BieńkoThérèse Zeegers-Huyskens Regular Article Open access 09 August 2015 Article: 103
Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature Petr ČárskyRoman Čurík Regular Article 07 August 2015 Article: 102
Development of an AMOEBA water model using GEM distributed multipoles Hedieh TorabifardOleg N. StarovoytovG. Andrés Cisneros Regular Article 02 August 2015 Article: 101
Novel orthogonalization and biorthogonalization algorithms Zsuzsanna TóthPéter R. NagyÁgnes Szabados Regular Article 01 August 2015 Article: 100
Exploring the metastability and the pathways for polyanionic isomerization in the dianions and trianions of doubly- and triply-deprotonated benzene Poonam SangwanVikas Regular Article 24 July 2015 Article: 99
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study Karim HarrathKhaled EssalahSalima Boughdiri Regular Article 24 July 2015 Article: 98
Part and whole in wavefunction/DFT embedding Thomas DresselhausJohannes Neugebauer Feature Article 24 July 2015 Article: 97
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical Hong GaoMiaomiao WangNengzhi Jin Regular Article 23 July 2015 Article: 96
Decomposition reaction rate of BCl3–CH4–H2 in the gas phase Yan LiuKehe SuLitong Zhang Regular Article 23 July 2015 Article: 95
Theoretical study on binding models of copper nucleases containing pyridyl groups to DNA Xuening ZhangMingsheng TangDonghui Wei Regular Article 23 July 2015 Article: 94
Superhalogen properties of CoO n (n ≥ 3) species revealed by density functional theory Ambrish Kumar SrivastavaNeeraj Misra Regular Article 21 July 2015 Article: 93
Preface to the ESPA-2014 special issue Manuel F. Ruiz-LópezFrancisco J. Olivares del Valle Preface 11 July 2015 Article: 92