First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells Narges MohammadiFeng Wang Original Paper 05 March 2014 Article: 2177
Sequence and 3D structure based analysis of TNT degrading proteins in Arabidopsis thaliana Amrita BhattacherjeeRahul Shubhra MandalSudip Kundu Original Paper 04 March 2014 Article: 2174
Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes Anurag SrivastavaSumit Kumar JainPurnima Swarup Khare Original Paper 02 March 2014 Article: 2171
Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes Ruifa JinShanshan TangDongmei Luo Original Paper 05 March 2014 Article: 2169
Stimulation of N−glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair Ze-qin ChenXiao-qiang LiuYing Xue Original Paper 05 March 2014 Article: 2168
Atomistic simulation studies of the α/β-glucoside and galactoside in anhydrous bilayers: effect of the anomeric and epimeric configurations Sara AhmadiVijayan Manickam AchariRauzah Hashim Original Paper 13 March 2014 Article: 2165
In pursuit of negative Fukui functions: molecules with very small band gaps Eleonora EchegaraySandra RabiPaul W. Ayers Original Paper 28 February 2014 Article: 2162
Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes Christian R. WickMatthias HennemannTimothy Clark Original Paper 28 February 2014 Article: 2159
Scytonin, a novel cyanobacterial photoprotective pigment: calculations of Raman spectroscopic biosignatures Tereza VarnaliHowell G. M. Edwards Original Paper 25 February 2014 Article: 2157
Homology modeling, molecular dynamics and atomic level interaction study of snake venom 5′ nucleotidase A. Syed Yasir ArafatA. ArunB. L. Dhananjaya Original Paper 25 February 2014 Article: 2156
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na+: N-(Hydroxymethyl)acetamide) ternary complex Guo-rui FengTing-ye QiLi-xun Kang Original Paper 22 February 2014 Article: 2154
A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide Xiaozhen GaoXiuhui ZhangHenry F. Schaefer III Original Paper 27 February 2014 Article: 2153
Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis Georgia M. A. JunqueiraHélio F. Dos Santos Original Paper 25 February 2014 Article: 2152
Stereodynamic study of the reaction H(2S) + ClO(2Π) → HO(2Π) + Cl(2P) via quasi-classical trajectory calculations Yanru Huang Original Paper 22 February 2014 Article: 2151
Density functional theory and molecular dynamics study of the uranyl ion (UO2)2+ Nicolás Rodríguez-JeangrosJorge M. Seminario Original Paper 27 February 2014 Article: 2150
Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO2(110) rutile surface Israel Nieto-LópezLuis Hernández-GarcíaMario Sanchez Original Paper 25 February 2014 Article: 2149
A computational model of the glycine tautomerization reaction in aqueous solution Santiago TolosaAntonio HidalgoJorge A. Sansón Original Paper 22 February 2014 Article: 2147
An all-atom force field developed for Zn4O(RCO2)6 metal organic frameworks Yingxin SunHuai Sun Original Paper 22 February 2014 Article: 2146
Small cobalt clusters encapsulated inside Si30C30 nanocages: electronic and magnetic properties Masoud Bezi Javan Original Paper 25 February 2014 Article: 2145
Nanomechanics of β-rich proteins related to neuronal disorders studied by AFM, all-atom and coarse-grained MD methods Karolina MikulskaJanusz StrzeleckiWiesław Nowak Original Paper Open access 22 February 2014 Article: 2144
A new AMBER-compatible force field parameter set for alkanes Alexei M. NikitinYury V. MilchevskiyAlexander P. Lyubartsev Original Paper 19 February 2014 Article: 2143
Virtual screening of potential inhibitors from TCM for the CPSF30 binding site on the NS1A protein of influenza A virus Haixin AiLi ZhangHongsheng Liu Original Paper 23 February 2014 Article: 2142
3D-dynamic representation of DNA sequences Piotr WążDorota Bielińska-Wąż Original Paper Open access 25 February 2014 Article: 2141
Water-mediated potassium acetate intercalation in kaolinite as revealed by molecular simulation Zoltán HatóÉva MakóTamás Kristóf Original Paper 19 February 2014 Article: 2140
Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence Chithra Neelakanda PillaiJames Chellapan Original Paper 25 February 2014 Article: 2139
Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional investigations Ishita A. RajaVivekanand V. GobreShridhar P. Gejji Original Paper 25 February 2014 Article: 2138
Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study Cun-Qin LvJian-Hong LiuGui-Chang Wang Original Paper 27 February 2014 Article: 2137
Ab initio study of the structures and electronic states of small neutral and ionic DABCO – Arn clusters Kevin MathivonRoberto LinguerriMajdi Hochlaf Original Paper 20 February 2014 Article: 2135
The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity Pavlo O. Dral Original Paper 16 February 2014 Article: 2134
The X∙∙∙Au interactions in the CF3X (X = Cl, Br) ∙∙∙Aun (n = 2, 3, and 4) complexes Qiang Zhao Original Paper 19 February 2014 Article: 2133
Investigation of plausible mechanistic pathways in hydrogenation of η5-(C5H5)2Ta(H)=CH2: an analysis using DFT and AIM techniques Soumya Ganguly NeogiAnita DasPinaki Chaudhury Original Paper 19 February 2014 Article: 2132
Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand Adilson Luís Pereira SilvaLuciano Farias de AlmeidaJaldyr de Jesus Gomes Varela Júnior Original Paper 25 February 2014 Article: 2131
Encapsulation of sodium radio-iodide in fullerene C60 Alejandro ValderramaJosé Guzman Original Paper 01 March 2014 Article: 2130
2D-QSPR/DFT studies of aryl-substituted PNP-Cr-based catalyst systems for highly selective ethylene oligomerization Siyang TangZhen LiuBoping Liu Original Paper 20 February 2014 Article: 2129
A theoretical study on ascorbic acid dissociation in water clusters Eugeniy DemianenkoMykola IlchenkoOksana Tsendra Original Paper 25 February 2014 Article: 2128
ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride Zhiqiang ZhangKefeng YanJilong Zhang Original Paper 25 February 2014 Article: 2127
Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C2H2 and C2H4 Bo XiaoXue-fang YuYi-hong Ding Original Paper 19 February 2014 Article: 2125
Different proton transfer channels for the transformation of zwitterionic alanine–(H2O) n=2-4 to nonzwitterionic alanine–(H2O) n=2-4: a density functional theory study Animesh K. OjhaSnehasis Bhunia Original Paper 28 February 2014 Article: 2124
Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists Roberta GaleazziLuca MassaccesiEmilioano Laudadio Original Paper 22 February 2014 Article: 2120
In silico analysis on structure and DNA binding mode of AtNAC1, a NAC transcription factor from Arabidopsis thaliana Qiankun ZhuJiaxin ZouHai Liao Original Paper 26 February 2014 Article: 2117
Homology modeling and virtual screening for antagonists of protease from yellow head virus Sasimanas UnajakOrathai SawatdichaikulKiattawee Choowongkomon Original Paper 22 February 2014 Article: 2116
Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents Guvanchmyrat PaytakovLeonid GorbJerzy Leszczynski Original Paper 20 February 2014 Article: 2115
The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine–cytosine base pairs in Watson–Crick and Hoogsteen configurations Attila BendeCristina M. Muntean Original Paper 25 February 2014 Article: 2113
Charge distribution analysis in \( {\mathbf{Ag}}_{\mathbf{n}}^{\mathbf{m}+} \)clusters: molecular modeling and DFT calculations Theodor MilekTibor DöpperDirk Zahn Original Paper 22 February 2014 Article: 2111
Targeted studies on the interaction of nicotine and morin molecules with amyloid β-protein Subramaniam BoopathiPonmalai Kolandaivel Original Paper 25 February 2014 Article: 2109
Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex Jian WangFu-Quan BaiTian Cui Original Paper 05 March 2014 Article: 2108
Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO2 Virginia SanzRafael AlcaldeSantiago Aparicio Original Paper 18 February 2014 Article: 2107
In silico and in vivo studies of molecular structures and mechanisms of AtPCS1 protein involved in binding arsenite and/or cadmium in plant cells Noor NaharAminur RahmanAbul Mandal Original Paper 20 February 2014 Article: 2104
Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis Sukriti GoyalSonam GroverAbhinav Grover Original Paper 25 February 2014 Article: 2099
Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactant Selami ErcanNevin ArslanAndrew Williams Original Paper 22 February 2014 Article: 2096