On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes M. BarreraI. CrivelliB. Loeb Original Paper 30 April 2016 Article: 118
Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface Guangfen ZhouJie RenShaowen Zhang Original Paper 30 April 2016 Article: 117
Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles Rafael HerreraFrancisco MéndezJoaquín Tamariz Original Paper 30 April 2016 Article: 116
TD-DFT investigation of D–π–A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs Ahmed A. HasaneinYasser R. ElmarassiEman N. Kassem Original Paper 28 April 2016 Article: 115
Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations Pan DingXue-Qing Gong Original Paper 26 April 2016 Article: 114
Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach Nguyen Minh ThongThi Chinh NgoPham Cam Nam Original Paper 25 April 2016 Article: 113
Non-covalent carriage of anticancer agents by humanized antibody trastuzumab Arpita YadavSweta SharmaVeejendra Kumar Yadav Original Paper 25 April 2016 Article: 112
Applying PyRosetta molecular energies to separate properly oriented protein models from mirror models, obtained from contact maps Monika KurczynskaEwa KaniaMalgorzata Kotulska Original Paper Open access 23 April 2016 Article: 111
Kudi: A free open-source python library for the analysis of properties along reaction paths Stefan Vogt-Geisse Original Paper 23 April 2016 Article: 110
Improvements in GROMACS plugin for PyMOL including implicit solvent simulations and displaying results of PCA analysis Tomasz MakarewiczRajmund Kaźmierkiewicz Software Report Open access 23 April 2016 Article: 109
Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide Hong-fei GaoShu-hai ZhangWen-hu Zhao Original Paper 19 April 2016 Article: 108
Transport properties of simple organic molecules in a transmembrane cyclic peptide nanotube Jian XuJian Fen FanHui Fang Lin Original Paper 15 April 2016 Article: 107
Theoretical investigations on the stability of alkali metal substituted phenylpentazole Xueli ZhangXuedong Gong Original Paper 15 April 2016 Article: 106
First-principles study of water desorption from montmorillonite surface Yao ZhangYingfeng MengMingli Yang Review 15 April 2016 Article: 105
Deprotonation and acidity characterization of biomass sugars: a first-principles study Gang YangChang ZhuLijun Zhou Original Paper 13 April 2016 Article: 104
Exploring the cocrystallization potential of urea and benzamide Piotr CysewskiMaciej PrzybyłekKarina Mroczyńska Original Paper Open access 06 April 2016 Article: 103
International conference on “Modeling Interaction in Biomolecules VII”, held in Prague, 14–18 September 2015 Jaroslav V. BurdaAndrzej W. SokalskiJerzy Leszczynski Preface 06 April 2016 Article: 102
DFT studies on the structural and vibrational properties of polyenes Teobald KupkaAneta BuczekPrzemysław Tarnowski Original Paper Open access 06 April 2016 Article: 101