DFT investigation of the vibrational properties of GC Watson-Crick and Hoogsteen base pairs in the presence of Mg2+, Ca2+, and Cu2+ ions Cristian MorariCristina M. MunteanAdrian Calborean Original Paper 13 April 2014 Article: 2220
Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest Mária SudolskáLaurent CantrelIvan Černušák Original Paper 09 April 2014 Article: 2218
Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties Wei-Kun LiPeijun HuXue-Qing Gong Original Paper 02 April 2014 Article: 2215
Adsorption of HCN on reduced graphene oxides: a first–principles study Meilian ZhaoFeng YangYong Guo Original Paper 02 April 2014 Article: 2214
Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutants Ahmet YildirimMustafa TekpinarTsjerk A. Wassenaar Original Paper 03 April 2014 Article: 2212
Theoretical study on the mechanisms of polyethylene electrical breakdown strength increment by the addition of voltage stabilizers Hui ZhangHong ZhaoZesheng Li Original Paper 04 April 2014 Article: 2211
Effect of stepwise microhydration on the guanidinium···π interaction Ana A. Rodríguez-SanzEnrique M. Cabaleiro-LagoJesús Rodríguez-Otero Original Paper 02 April 2014 Article: 2209
Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study María A. Fernández-HerreraClaudia Zavala-OsegueraGabriel Merino Original Paper 02 April 2014 Article: 2207
Zinc-, cadmium-, and mercury-containing one-dimensional tetraphenylporphyrin arrays: a DFT study Ulises Jiménez CastilloAna E. TorresSerguei Fomine Original Paper 04 April 2014 Article: 2206
Theoretical studies on benzo[1,2,4]triazine-based high-energy materials Hari Ji SinghManish Kumar UpadhyaySoumitra Kumar Sengupta Original Paper 02 April 2014 Article: 2205
Computational studies on the energetic properties of polynitroxanthines Mei LiHang XuFengmin Wu Original Paper 08 April 2014 Article: 2204
CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions Mehdi D. EsrafiliParisa Juyban Original Paper 29 March 2014 Article: 2203
DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal Christian Solís-CaleroJoaquín Ortega-CastroFrancisco Muñoz Original Paper 05 April 2014 Article: 2202
Structures and electro-optical properties of Möbius [n]Cyclacenes[13–18]: a theoretical study Ying GaoHong-Liang XuZhong-Min Su Original Paper 26 March 2014 Article: 2201
Host-guest complexes of calix[4]tubes - prediction of ion selectivity by quantum chemical calculations VI Svetlana BegelRalph PuchtaRudi van Eldik Original Paper 09 April 2014 Article: 2200
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories Douglas Henrique PereiraLucas Colucci DucatiRogério Custodio Original Paper 30 March 2014 Article: 2199
Mechanistic insights for β-cyclodextrin catalyzed phosphodiester hydrolysis Mahboobeh RahimianSachin D. YeoleShridhar P. Gejji Original Paper 22 March 2014 Article: 2198
Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules Jing-wen FengJing-xiang Zhao Original Paper 20 March 2014 Article: 2197
Cα torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation Fredrick Robin Devadoss Victor Paul RajThomas E. Exner Original Paper 12 April 2014 Article: 2196
Electronic polarization stabilizes tertiary structure prediction of HP-36 Li L. DuanTong ZhuJohn Z. H. Zhang Original Paper Open access 09 April 2014 Article: 2195
Empty versus filled polyhedra: 11 vertex bare germanium clusters Matei-Maria UţăRobert Bruce King Original Paper 28 March 2014 Article: 2193
Mutations in herpes simplex virus gD protein affect receptor binding by different molecular mechanisms Joachim D. StumpHeinrich Sticht Original Paper 20 March 2014 Article: 2192
Calculation of the two-dimensional non-separable partition function for two molecular systems Luis Simón-CarballidoAntonio Fernández-Ramos Original Paper 02 April 2014 Article: 2190
Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin Bingbing LinYa GaoYe Mei Original Paper 27 March 2014 Article: 2189
Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells Joaquín CalboPedro M. ViruelaEnrique Ortí Original Paper 19 March 2014 Article: 2188
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study Saturnino Calvo-LosadaMaría Soledad PinoJosé Joaquín Quirante Original Paper 25 March 2014 Article: 2187
Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers Ye CaoMing Wah Wong Original Paper 28 March 2014 Article: 2185
Theoretical and experimental investigation of stability and spectra of doped Ag:ZnSe nanocrystals Shuhong XuChunlei WangYiping Cui Review 16 March 2014 Article: 2184
A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10 Xiao-Mei QinHu-Jun XieWen-Jun Fang Original Paper 16 March 2014 Article: 2183
A quantum chemistry study of natural gas hydrates Mert AtilhanNezih PalaSantiago Aparicio Original Paper 16 March 2014 Article: 2182
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations Husnu KocHacı OzisikEkmel Ozbay Original Paper 16 March 2014 Article: 2180
Mechanism of OH-initiated atmospheric oxidation of E/Z-CF3CF = CFCF3: a quantum mechanical study Li-ling AiJing-yao Liu Original Paper 19 March 2014 Article: 2179
Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis D. S. GestoN. M. F. S. A. CerqueiraP. A. Fernandes Original Paper 27 March 2014 Article: 2178
Determination of the shape and curvature of nonplanar lipid bilayers that are bent in a single plane in molecular dynamics simulations S. O. YesylevskyyS. KraszewskiC. Ramseyer Original Paper 28 March 2014 Article: 2176
Mechanistic aspects of the lycopodine Michael-Claisen domino cyclization Wilhelm A. EgerErnst AndersCraig M. Williams Original Paper 16 March 2014 Article: 2173
Multipolar electrostatics based on the Kriging machine learning method: an application to serine Yongna YuanMatthew J L MillsPaul LA Popelier Original Paper 16 March 2014 Article: 2172
Sumanene and its adsorption properties towards CO, CO2 and NH3 molecules Stevan ArmakovićSanja J. ArmakovićVladimir Holodkov Original Paper 16 March 2014 Article: 2170
A combined experimental and computational study of the esterification reaction of glycerol with acetic acid Gabriel Alejandro BedogniCristina Liliana PadróNora Beatriz Okulik Original Paper 16 March 2014 Article: 2167
Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through molecular dynamics simulation Xiaoli BianWangqing DongYiping Li Original paper 16 March 2014 Article: 2166
Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity Durga Datta KandelChandan RaychaudhuryDebnath Pal Original Paper 25 March 2014 Article: 2164
Switching the conductance of a molecular junction using a proton transfer reaction Chriszandro HofmeisterRainer HärtleMichael Thoss Original Paper 16 March 2014 Article: 2163
Acidity in DMSO from the embedded cluster integral equation quantum solvation model Jochen HeilDaniel TomazicStefan M. Kast Original Paper 25 March 2014 Article: 2161
ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface Pablo GamalloHèctor PratsRamón Sayós Original Paper 16 March 2014 Article: 2160
Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives Caibin ZhaoHongguang GeWenliang Wang Original Paper 16 March 2014 Article: 2158
Theoretical investigation on the structure and performance of N, N′-azobis-polynitrodiazoles Mei JingHuarong LiYigang Huang Original Paper 16 March 2014 Article: 2155
Computational investigations into the substituent effects of –N3, –NF2, –NO2, and –NH2 on the structure, sensitivity and detonation properties of N, N′-azobis(1, 2, 4-triazole) Junqing YangHua YanXuedong Gong Original Paper 22 March 2014 Article: 2148
Recognition of 2′,5′-linked oligoadenylates by human ribonuclease L: molecular dynamics study Kamil MaláčIvan Barvík Original Paper 16 March 2014 Article: 2123
Novel hydrazine derivatives as selective DPP-IV inhibitors: findings from virtual screening and validation through molecular dynamics simulations Omprakash TanwarGirdhar Singh DeoraMymoona Akhter Original Paper 01 April 2014 Article: 2118
Full kinetics investigation of the formation reaction of phosphonate esters in the gas-phase: a theoretical study Mohammad Amin KazemianSayyed Mostafa Habibi-KhorassaniAli Ebrahimi Original Paper 16 March 2014 Article: 2103
Theoretical study on absorption and emission spectra of adenine analogues Hongxia LiuQixia SongHaijun Wang Original Paper 16 March 2014 Article: 2100
