Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals Arun K. PalDaniel Reta MañeruSambhu N. Datta Regular Article 07 March 2014 Article: 1472
Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism Cui LiuYang WangZhong-zhi Yang Regular Article 27 February 2014 Article: 1469
The Wuppertal multireference configuration interaction (MRD-CI) program system Robert J. BuenkerRobin A. PhillipsPeter Funke Regular Article 06 March 2014 Article: 1468
Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature Petr ČárskyRoman Čurík Regular Article 26 February 2014 Article: 1466
A Markov chain approach to simulate Atomic Layer Deposition chemistry and transport inside nanostructured substrates Angel Yanguas-GilJeffrey W. Elam Regular Article 26 February 2014 Article: 1465
σ–σ and σ–π pnicogen bonds in complexes H2XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH3, and H Janet E. Del BeneIbon AlkortaJosé Elguero Regular Article 05 March 2014 Article: 1464
Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2− (M = U, Np, Pu) complexes and UOCl5 − using time-dependent density functional theory Niranjan GovindWibe A. de Jong Regular Article 21 February 2014 Article: 1463
Mechanism for the decomposition of 5-aza-2′-deoxycytidine: a theoretical study using Monte Carlo simulation plus local microhydration model Jie Ying GaoYing XueChan Kyung Kim Regular Article 06 March 2014 Article: 1462
A new methodology for dealing with time-dependent quantities in anharmonic molecules I: theory Mohamad Toutounji Regular Article 06 March 2014 Article: 1461
Computational design of the magnetism-tunable oligobenzylic carbanion complexes Hongfang YangJing ZhaoYuxiang Bu Regular Article 20 February 2014 Article: 1460
Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium Hui WangDong DieHenry F. Schaefer III Regular Article 26 February 2014 Article: 1459
A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment Alejandro J. GarzaOsman Ibrahim OsmanGustavo E. Scuseria Regular Article 16 February 2014 Article: 1458
The infrared spectra of C96H25 compared with that of C96H24 Charles W. Bauschlicher Jr.Alessandra Ricca Regular Article 08 February 2014 Article: 1454
Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters Evangelos MiliordosSotiris S. Xantheas Regular Article 07 February 2014 Article: 1450
