Overcoming systematic DFT errors for hydrocarbon reaction energies Stephan N. SteinmannMatthew D. WodrichClemence Corminboeuf Feature Article 28 September 2010 Pages: 429 - 442
Theoretical consideration of the anomalous temperature dependence of the surface tension of pure liquid gallium Ahmed AyyadFathi Aqra Regular Article 18 February 2010 Pages: 443 - 448
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study Yan-Xia ZhaoXun-Lei DingSheng-Gui He Regular Article 25 February 2010 Pages: 449 - 465
Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)2(PH3)2 complexes: a theoretical exploration Jian-Po ZhangBao-Hui XiaHong-Xing Zhang Regular Article 04 March 2010 Pages: 467 - 474
A theoretical investigation on the spectroscopic properties and photosensitizing capability of 5, 10, 15, 20-tetraphenylsapphyrin and 5, 10, 15, 20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se Atoms Ramón LópezM. Isabel MenéndezGloria I. Cárdenas-Jirón Regular Article 21 February 2010 Pages: 475 - 484
Are pterins able to modulate oxidative stress? Ana MartínezAndrés Barbosa Regular Article 04 March 2010 Pages: 485 - 492
Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene Xiao-Peng WuXi-Guang WeiWai-Kee Li Regular Article 04 March 2010 Pages: 493 - 506
Theoretical study of spin–orbit coupling and kinetics in spin-forbidden reaction between Ta(NH2)3 and N2O Ling Ling LvYong Cheng WangQiang Wang Regular Article 10 March 2010 Pages: 507 - 517
An investigation of the lowest reaction pathway of propene + BCl3 decomposition in chemical vapor deposition process Xiaoqiong JiangKehe SuLitong Zhang Regular Article 03 April 2010 Pages: 519 - 538
How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels Khodayar GholivandHamid Reza MahzouniMehdi D. Esrafili Regular Article 21 March 2010 Pages: 539 - 550
Theoretical studies of the reactions of Cl atoms with CF3CH2OCH n F(3−n) (n = 1, 2, 3) Hui ZhangCheng-yang LiuZe-sheng Li Regular Article 06 April 2010 Pages: 551 - 560
Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine Huanjie WangFancui Meng Regular Article 06 April 2010 Pages: 561 - 571
Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation Mohsen AbbaspourElaheh K. Goharshadi Regular Article 08 June 2010 Pages: 573 - 585
Theoretical investigations of the charge transfer properties of anthracene derivatives Ahmad IrfanJingping ZhangYingfei Chang Regular Article 14 April 2010 Pages: 587 - 594
Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids Ana MartínezRubicelia VargasAnnia Galano Regular Article 17 April 2010 Pages: 595 - 603
Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors J. C. Sancho-García Regular Article 22 April 2010 Pages: 605 - 612
Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard–Jones solvent Song Hi Lee Regular Article 04 May 2010 Pages: 613 - 619
On the enthalpy of formation of thiophene Pablo A. Denis Regular Article 07 May 2010 Pages: 621 - 626
Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model Shu-Ling ChenDong-Xia ZhaoZhong-Zhi Yang Regular Article 27 May 2010 Pages: 627 - 639
Perfluorinated exohedral potassium-metallofullerene K···C n F n (n = 20 or 60): partial interior and surface excess electron state Yin-Feng WangYing LiChia-Chung Sun Regular Article 21 May 2010 Pages: 641 - 650
Structure and stability of Al–Fe–Zr–Ce cluster: density functional study Yifang OuyangDeming ZhaiYuehui He Regular Article 28 May 2010 Pages: 651 - 659
Computational study on the energies and structures of the [H, Si, N, C, S] isomers Simon R. T. NeilCorey J. Evans Regular Article 11 June 2010 Pages: 661 - 669
Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials S. Tolosa ArroyoA. Hidalgo GarciaJ. A. Sansón Martín Regular Article 26 June 2010 Pages: 671 - 679
Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid–liquid extraction—a molecular dynamics study Mário ValenteSérgio Filipe SousaCristina Freire Regular Article 06 July 2010 Pages: 681 - 687
Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study Man-Fai NgLi Yun SimShuo-Wang Yang Regular Article 11 July 2010 Pages: 689 - 695
Gas-phase enthalpies of formation, acidities, and strain energies of the [m, n]polyprismanes (m ≥ 2; n = 3–8; m × n ≤ 16): a CBS-Q//B3, G4MP2, and G4 theoretical study Sierra RayneKaya Forest Regular Article 14 July 2010 Pages: 697 - 709
The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density Pradeep R. VaradwajHelder M. Marques Regular Article 17 July 2010 Pages: 711 - 725
Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CN x ) nanotubes with transition metal (TM) atoms: a theoretical study Yan ShangJing-xiang ZhaoXuan-zhang Wang Regular Article 31 July 2010 Pages: 727 - 733
Charge transport and luminescent properties of C6F5Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation Fei YuShui-Xing WuZhong-Min Su Regular Article 01 August 2010 Pages: 735 - 742
TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model Andrzej Eilmes Regular Article Open access 11 August 2010 Pages: 743 - 750
The effects of the introduction of Al atom into monoclinic BiVO4: a theoretical prediction Shanshan YaoKaining DingYongfan Zhang Regular Article 19 August 2010 Pages: 751 - 757
Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl Hongze Gao Regular Article 01 September 2010 Pages: 759 - 763
