Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O4 2-(H2O) n (n = 0-14): an ab initio study Victor M. Rosas-GarcíaIsabel del Carmen Sáenz-TaveraBenjamín Raymundo Garza-Campos Original Paper 12 December 2012 Pages: 1459 - 1471
Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study Kapil DhakaRavi TrivediDebashis Bandyopadhyay Original Paper 14 December 2012 Pages: 1473 - 1488
Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine Katarzyna BrudnikMaria TwardaJerzy T. Jodkowski Original Paper Open access 14 December 2012 Pages: 1489 - 1505
Rational design of the survivin/CDK4 complex by combining protein–protein docking and molecular dynamics simulations Jana SelentAgnieszka A. KaczorCristian Obiol-Pardo Original Paper 21 December 2012 Pages: 1507 - 1514
Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl) Hui ZhangPing LiuZe-Sheng Li Original Paper 21 December 2012 Pages: 1515 - 1525
Probing the structural, electronic and magnetic properties of multicenter Fe2S2 0/−, Fe3S4 0/− and Fe4S4 0/− clusters Li-Ping DingXiao-Yu KuangMing-Min Zhong Original Paper 21 December 2012 Pages: 1527 - 1536
Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms Bruno L. OliveiraIrina S. MoreiraJoão D. G. Correia Original Paper 21 December 2012 Pages: 1537 - 1551
Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells Cai-Rong ZhangLi LiuHong-Shan Chen Original Paper 28 December 2012 Pages: 1553 - 1563
Mechanistic investigations of Al(OH)3 oligomerization mechanisms Xueli ChengWenchao DingDairong Chen Original Paper 28 December 2012 Pages: 1565 - 1572
Structural and energetic insights into sequence-specific interaction in DNA–drug recognition: development of affinity predictor and analysis of binding selectivity Jingheng NingWeiwei ChenZhong Ni Original Paper 29 December 2012 Pages: 1573 - 1582
Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)2Cl2 and its new analogues Zn(DAT)2Cl2 Yuanjie ShuHuarong LiYing Xiong Original Paper 29 December 2012 Pages: 1583 - 1590
Dynamic motion of La atom inside the C74 (D 3h) cage: a relativistic DFT study Dongxu TianSuzhen RenCe Hao Original Paper 29 December 2012 Pages: 1591 - 1596
Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation Ji ZhangYu-He KanZhong-Min Su Original Paper 29 December 2012 Pages: 1597 - 1604
Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study Sepideh KetabiSeyed Majid HashemianzadehMorteza MoghimiWaskasi Original Paper 03 January 2013 Pages: 1605 - 1615
Theoretical studies on the unimolecular decomposition of nitroglycerin Qingli YanWeihua ZhuHeming Xiao Original Paper 03 January 2013 Pages: 1617 - 1626
Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations Miki NakanoKuniyoshi EbinaShigenori Tanaka Original Paper 05 January 2013 Pages: 1627 - 1639
Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions Yingxin SunHuai Sun Original Paper 05 January 2013 Pages: 1641 - 1650
Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process Yan LiFlorent BarbaultRongjing Hu Original Paper 05 January 2013 Pages: 1651 - 1666
Silicon–doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity Ruixin BianJingxiang ZhaoHonggang Fu Original Paper 05 January 2013 Pages: 1667 - 1675
Shape entropy’s response to molecular ionization K. Pineda-UrbinaR. D. GuerreroR. Flores-Moreno Original Paper 06 January 2013 Pages: 1677 - 1683
Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives Ruifa JinShanshan Tang Original Paper 08 January 2013 Pages: 1685 - 1693
DFT studies on the intrinsic conformational properties of non-ionic pyrrolysine in gas phase Gunajyoti DasShilpi Mandal Original Paper 08 January 2013 Pages: 1695 - 1704
Ab initio molecular dynamics simulation on the formation process of He@C60 synthesized by explosion Jian-Ying LiLi-Min LiuRu-Fang Peng Original Paper 08 January 2013 Pages: 1705 - 1710
Computational study and peptide inhibitors design for the CDK9 – cyclin T1 complex Jelena RandjelovićSlavica ErićVladimir Savić Original Paper 08 January 2013 Pages: 1711 - 1725
Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems José M. M. LimaValter H. C. SilvaAdemir J. Camargo Original Paper 08 January 2013 Pages: 1727 - 1737
DFT study on the reactions of ClO–/BrO– with RCl (R = CH3, C2H5, and C3H7) in gas phase Liang JunxiWang YanbinWang Xiuhong Original Paper 08 January 2013 Pages: 1739 - 1750
Determination of key receptor–ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model Vladimir SukalovicVukic SoskicSladjana Kostic-Rajacic Original Paper 09 January 2013 Pages: 1751 - 1762
Microsolvation of Mg2+, Ca2+: strong influence of formal charges in hydrogen bond networks Juan David GonzalezElizabeth FlorezAlbeiro Restrepo Original Paper 10 January 2013 Pages: 1763 - 1777
Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes Wen-Yong WangXiao-Feng DuYong-Qing Qiu Original Paper Open access 11 January 2013 Pages: 1779 - 1787
DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: origins of this reactivity and the mechanism for H2 release Jian-Ying ZhaoFeng-Qi ZhaoXue-Hai Ju Original Paper 12 January 2013 Pages: 1789 - 1799
Homology model of nonmuscle myosin heavy chain IIA and binding mode analysis with its inhibitor blebbistatin Yanni LvShuai LuBoyang Yu Original Paper 13 January 2013 Pages: 1801 - 1810
Interactions of selected indole derivatives with phospholipase A2: in silico and in vitro analysis Kalarickal Vijayan DileepChandran RemyaChittalakkottu Sadasivan Original Paper 13 January 2013 Pages: 1811 - 1817
Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors Igor S. IgnatyevManuel MontejoJuan Jesús López González Original Paper 15 January 2013 Pages: 1819 - 1834
Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study Mylsamy KarthikaRamasamy KanakarajuLakshmipathi Senthilkumar Original Paper 15 January 2013 Pages: 1835 - 1851
Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole Qiong WuYong PanHeming Xiao Original Paper 17 January 2013 Pages: 1853 - 1864
Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis Yoganjaneyulu KasettiPrasad V. Bharatam Original Paper 17 January 2013 Pages: 1865 - 1874
First-principles study of ammonium ions and their hydration in montmorillonites Jing ShiHoubin LiuMingli Yang Original Paper 17 January 2013 Pages: 1875 - 1881
Study of deformation and shape recovery of NiTi nanowires under torsion Cheng-Da WuPo-Hsien SungTe-Hua Fang Original Paper 18 January 2013 Pages: 1883 - 1890
Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides Sandeep Kumar Mulukala NarasimhaShravan Kumar GundaMahmood Shaik Original Paper 19 January 2013 Pages: 1891 - 1900
Investigations of dipeptide structures containing pyrrolysine as N-terminal residues: a DFT study in gas and aqueous phase Gunajyoti Das Original Paper 19 January 2013 Pages: 1901 - 1911
Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state Se WangCe HaoJieshan Qiu Original Paper 20 January 2013 Pages: 1913 - 1918
Computational design of glutamate dehydrogenase in Bacillus subtilis natto Li-Li ChenJia-Le WangJian-Hua Zhang Original Paper 22 January 2013 Pages: 1919 - 1927
First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene Masoud Darvish GanjiMahnaz NashtahosseiniMahyar Rezvani Original Paper 24 January 2013 Pages: 1929 - 1936
Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes Alfredo Tlahuice-Flores Original Paper 24 January 2013 Pages: 1937 - 1942