Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane Francisco Sánchez-OchoaJonathan Guerrero-SánchezNoboru Takeuchi Review 22 May 2013 Pages: 2925 - 2934
Computational comparison of the kinetic stabilities of diamino- and diamidocarbenes in the 1,2-H shift reaction Chin-Hung Lai Original Paper 05 April 2013 Pages: 2935 - 2944
Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane Qiong WuWeihua ZhuHeming Xiao Original Paper 05 April 2013 Pages: 2945 - 2954
Relation between topology and stability of bent titanocenes Hugo Felix Lima dos SantosDaniel de L. PontesCaio L. Firme Original Paper 05 April 2013 Pages: 2955 - 2964
Tunable differential conductance of single wall C/BN nanotube heterostructure Huaping XiaoChuanxiao ZhangJianxin Zhong Original Paper 05 April 2013 Pages: 2965 - 2969
Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility Leo GhemtioNicolas Muzet Original Paper 07 April 2013 Pages: 2971 - 2979
Zwitterionic conformers of pyrrolysine and their interactions with metal ions—a theoretical study Gunajyoti Das Original Paper 07 April 2013 Pages: 2981 - 2991
Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymine Zahra Aliakbar TehraniAlireza Fattahi Original Paper 07 April 2013 Pages: 2993 - 3005
A large gap opening of graphene induced by the adsorption of CO on the Al-doped site Ali Ahmadi PeyghanMaziar NoeiMohammad Bigdeli Tabar Original Paper 07 April 2013 Pages: 3007 - 3014
DFT studies of the conversion of four mesylate esters during reaction with ammonia Andrzej NowackiKarol SikoraAndrzej Wiśniewski Original Paper Open access 10 April 2013 Pages: 3015 - 3026
Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes Pandurang M. JadhavRadhakrishnan SarangapaniRaj Kishore Pandey Original Paper 11 April 2013 Pages: 3027 - 3033
Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study Hui ZhangYan ShangZesheng Li Original Paper 12 April 2013 Pages: 3035 - 3044
Proteasomal cleavage site prediction of protein antigen using BP neural network based on a new set of amino acid descriptor Yuanqiang WangYong LinZhihua Lin Original Paper 13 April 2013 Pages: 3045 - 3052
Gene identification and comparative molecular modeling of a Trypanosoma rangeli major surface protease Paulo H. M. CalixtoMainá BitarAndré L. Pedrosa Original Paper 13 April 2013 Pages: 3053 - 3064
Density functional study of structural and electronic properties of small binary Be n Cu m (n + m = 2∼7) clusters Si-Cheng LiYing LiZhi-Ru Li Original Paper 14 April 2013 Pages: 3065 - 3075
High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study Congzhi WangXiuhui ZhangQianshu Li Original Paper 18 April 2013 Pages: 3077 - 3086
Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation Shiyuan HuHaijing YuHuabei Zhang Original Paper 20 April 2013 Pages: 3087 - 3094
Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers Andrea Alparone Original Paper 20 April 2013 Pages: 3095 - 3102
Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations Fang XiangWeihua ZhuHeming Xiao Original Paper 20 April 2013 Pages: 3103 - 3118
Structural transitions in mixed ternary noble gas clusters Xia WuYan SunGen-Hua Wu Original Paper 23 April 2013 Pages: 3119 - 3125
Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties Morteza Ghorbanzadeh AhangariAbdolhosein FereidoonMasoud Darvish Ganji Original Paper 23 April 2013 Pages: 3127 - 3134
Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001) Fang-ping WangGuo-ping ZhanRui Feng Original Paper 23 April 2013 Pages: 3135 - 3142
Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD+ and operator DNA Yanyan ChuWeihua LiYun Tang Original Paper 25 April 2013 Pages: 3143 - 3151
A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H–M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6 Jian-feng GuoWen-jing ShiYuan-sheng Zhang Original Paper 26 April 2013 Pages: 3153 - 3163
Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations Pongthep PrajongtatDarinee Sae-Tang PhromyothinSupa Hannongbua Original Paper 27 April 2013 Pages: 3165 - 3174
Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach Vipin KumarShyam KishorLavanya M. Ramaniah Original Paper 30 April 2013 Pages: 3175 - 3186
Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli Liane Saíz-UrraMiguel Ángel Cabrera PérezMatheus Froeyen Original Paper 30 April 2013 Pages: 3187 - 3200
Synthesis and biological evaluation of cationic fullerene quinazolinone conjugates and their binding mode with modeled Mycobacterium tuberculosis hypoxanthine-guanine phosphoribosyltransferase enzyme Manishkumar B. PatelSivakumar Prasanth KumarShobhana K. Menon Original Paper 30 April 2013 Pages: 3201 - 3217
[(B3O3H3)nM]+(n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes Da-Zhi LiChen-Chu DongShi-Guo Zhang Original Paper 01 May 2013 Pages: 3219 - 3224
A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities Aifang GaoXuli LiangJinghua Cui Original Paper 01 May 2013 Pages: 3225 - 3231
Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory Nguyen Ngoc HaNgo Duc HuyenLe Minh Cam Original Paper 07 May 2013 Pages: 3233 - 3243
Degradation of polyvinyl alcohol under mechanothermal stretching Dahiyana CristanchoYan ZhouJorge M. Seminario Original Paper 07 May 2013 Pages: 3245 - 3253
Structures and stabilities of ScBn (n = 1–12) clusters: an ab initio investigation Jianfeng JiaLijuan MaHai-Shun Wu Original Paper 07 May 2013 Pages: 3255 - 3261
Theoretical investigation of the gas-phase reactions of CF2ClC(O)OCH3 with the hydroxyl radical and the chlorine atom at 298 K Bhupesh Kumar MishraArup Kumar ChakrabarttyRamesh Chandra Deka Original Paper 08 May 2013 Pages: 3263 - 3270
Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin Joseph AbhilashKalarickal Vijayan DileepMadhathilkovilakath Haridas Original Paper 08 May 2013 Pages: 3271 - 3278
A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent Hong-Jiang RenKe-He SuYan-Li Wang Original Paper 08 May 2013 Pages: 3279 - 3305
Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies Meng-Sheng LiaoMing-Ju HuangJohn D. Watts Original Paper 10 May 2013 Pages: 3307 - 3323
Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects Yuan-Ru GuoXin ZhouQing-Jiang Pan Original Paper 12 May 2013 Pages: 3325 - 3332
Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study Jin LuoJiwei HuXianfei Huang Original Paper 15 May 2013 Pages: 3333 - 3338
Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations Przemysław CzeleńPiotr Cysewski Original Paper Open access 15 May 2013 Pages: 3339 - 3349
Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice (Oryza sativa L.) Chhavi DawarSunita JainSudhir Kumar Original Paper 15 May 2013 Pages: 3351 - 3367
Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis Aizi Nor Mazila RamliMohd Akmal AzharRosli Md. Illias Original Paper 18 May 2013 Pages: 3369 - 3383
Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach Kiran Kumar TadiRamani V. Motghare Original Paper 18 May 2013 Pages: 3385 - 3396
Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione Robert DoboszRyszard Gawinecki Original Paper Open access 18 May 2013 Pages: 3397 - 3402
Comparative theoretical studies of energetic pyrazole-pyridine derivatives Guo-zheng ZhaoMing Lu Original Paper 18 May 2013 Pages: 3403 - 3410
Density functional theory investigation of cocaine water complexes Lakshmipathi SenthilkumarPalanivel UmadeviPonmalai Kolandaivel Original Paper 18 May 2013 Pages: 3411 - 3425
Incomplete mixing versus clathrate-like structures: A molecular view on hydrophobicity in methanol–water mixtures Sven P. BensonJürgen Pleiss Original Paper 18 May 2013 Pages: 3427 - 3436
Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity Jun-Ling JinHai-Bin LiZhong-Min Su Original Paper 25 May 2013 Pages: 3437 - 3446
Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase Hongqi AiJingjing LiuKwaichow Chan Original Paper 25 May 2013 Pages: 3447 - 3461