New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations Francesco BuonocoreAndrea di Matteo Regular Article 14 February 2012 Article: 1130
Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation Jia ZhouH. Bernhard Schlegel Regular Article 14 February 2012 Article: 1126
Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine Damien J. CarterBart KahrAndrew L. Rohl Regular Article 09 February 2012 Article: 1125
Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q) Takeshi NoroMasahiro SekiyaToshikatsu Koga Regular Article 04 February 2012 Article: 1124
Intermolecular interactions in nitrogen-containing aromatic systems Berkay SütayAdem TekinMine Yurtsever Regular Article 04 February 2012 Article: 1120
Theoretical study for the CH3OCF2CF2OCHO + Cl reaction Tong-yin JinHong-bo YuJing-yao Liu Regular Article 09 February 2012 Article: 1119
Force reversed method for locating transition states Keju SunYonghui ZhaoWei-Xue Li Regular Article 09 February 2012 Article: 1118
Theoretical investigation for spectroscopic constants of ground-state alkaline-earth dimers with high accuracy Dong-Dong YangFan Wang Regular Article 10 February 2012 Article: 1117
Comparative study on the Al–Al multiple bond in Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] (Arx′ = C6H3-2, 6-(C6H5)2) Xiaoyan LiJie SunShijun Zheng Regular Article 04 February 2012 Article: 1116
Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: a first-principles study Alain DelgadoStefano CorniGuido Goldoni Regular Article 04 February 2012 Article: 1115
Halogen bonding and beyond: factors influencing the nature of CN–R and SiN–R complexes with F–Cl and Cl2 Peter PolitzerJane S. Murray Regular Article 09 February 2012 Article: 1114
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory Robin HaunschildWim Klopper Regular Article 08 February 2012 Article: 1112
Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities Luciano N. VidalPedro A. M. Vazquez Regular Article 04 February 2012 Article: 1111
Theoretical studies on anionic clusters of sulfate anions and carbon dioxide, SO 4 −1/−2 (CO2) n , n = 1−4 Friedrich GreinDaniel M. Chevrier Regular Article 10 February 2012 Article: 1110
Mayer’s orthogonalization: relation to the Gram-Schmidt and Löwdin’s symmetrical scheme Péter R. NagyPéter R. SurjánÁgnes Szabados Regular Article 08 February 2012 Article: 1109
Theoretical studies on the chemical decomposition of 5-aza-2′-deoxycytidine: DFT study and Monte Carlo simulation Jie Ying GaoXin YangYing Xue Regular Article 10 February 2012 Article: 1108
Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory Samira ZeroualNathalie BouetIlaria Ciofini Regular Article 08 February 2012 Article: 1107
Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D K. FinzelYu. GrinM. Kohout Regular Article 09 February 2012 Article: 1106
Examining the impact of ancillary ligand basicity on copper(I)–ethylene binding interactions: a DFT study Naomi C. PerniconeJacob B. GeriJohn T. York Regular Article 05 February 2012 Article: 1105
Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4 Wei-Wei LiuXiao-Lin WangZe-Sheng Li Regular Article 05 February 2012 Article: 1103
Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells Hao DongXin ZhouChunjie Jiang Regular Article 04 February 2012 Article: 1102
Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method Yan LiuKe-He SuLi-Tong Zhang Regular Article 07 February 2012 Article: 1101
Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures Eva SimonPaul G. Mezey Regular Article 10 February 2012 Article: 1097
Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes R. S. RathoreR. Nageswara ReddyM. Rami Reddy Regular Article 09 February 2012 Article: 1096
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach Anuja P. RahalkarSachin D. YeoleShridhar R. Gadre Regular Article 08 February 2012 Article: 1095
Behaviour of density functional theory for electric response properties at distorted geometries of molecules Sapana V. ShedgeSayali P. JoshiSourav Pal Regular Article 04 February 2012 Article: 1094
Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study Uppula PurushothamG. Narahari Sastry Regular Article 09 February 2012 Article: 1093
A theoretical investigation on the effect of π–π stacking interaction on 1H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems Moumita MajumderN. Sathyamurthy Regular Article 10 February 2012 Article: 1092
The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides Seeyearl SeongSik Young ChoiThomas A. Albright Regular Article 11 February 2012 Article: 1091
Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study Pratim Kumar ChattarajRanjita DasJean-Louis Vigneresse Regular Article 04 February 2012 Article: 1089
Proton-bound homodimers involving second-row atoms Bun ChanJanet E. Del BeneLeo Radom Regular Article 10 February 2012 Article: 1088
Chemical bonding in oblatonido ditantalaboranes and related compounds R. Bruce KingSundargopal Ghosh Regular Article 08 February 2012 Article: 1087
