Saying farewell and welcoming new leadership Christopher J. Cramer Editorial 04 September 2014 Article: 1573
Electronic properties of mixed metal rod-like group 13 nitride oligomers [RMNH]10 and [R3(RMNH)9H3] (M = Al, Ga, In; R = CH3) Anna V. PomogaevaAlexey Y. Timoshkin Regular Article 07 September 2014 Article: 1572
Changing of the guard for Theoretical Chemistry Accounts Steffen Pauly Editorial 04 September 2014 Article: 1570
Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers Xiao-Long ZhangHui LiPierre-Nicholas Roy Regular Article 06 September 2014 Article: 1568
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations Yang LiuFeng LiHuai Sun Regular Article 03 September 2014 Article: 1567
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor Lili WangXin CheChengbu Liu Regular Article 27 August 2014 Article: 1566
NO adsorption and transformation on the BaO surfaces from density functional theory calculations Nai-Xia LuJing-Cong TaoXin Xu Regular Article 05 September 2014 Article: 1565
Massively parallel spin–orbit configuration interaction Jeffrey L. TilsonWalter C. Ermler Regular Article 22 August 2014 Article: 1564
Virtual screening of borate derivatives as high-performance additives in lithium-ion batteries Young-Kyu HanKeonjoon LeeYun Suk Huh Regular Article 21 August 2014 Article: 1562
A DFT + Umol model study of the self-interaction error in standard density functional calculations of Ni(CO) m (m = 1–4) Thomas M. SoiniNotker Rösch Regular Article 21 August 2014 Article: 1561
Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine Iogann TolbatovDaniel M. Chipman Regular Article 06 September 2014 Article: 1560
Testing exchange–correlation functionals at fractional electron numbers Ali MalekDegao PengAndrzej Holas Regular Article Open access 07 September 2014 Article: 1559
State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method Shu LiuJun ChenDong H. Zhang Regular Article 24 August 2014 Article: 1558
Numerical solution of solvent reorganization energy and its application in electron transfer reaction Ting-Jun BiMei-Jun MingXiang-Yuan Li Regular Article 27 August 2014 Article: 1557
Stereoselective inclusion mechanism of ketoprofen into β-cyclodextrin: insights from molecular dynamics simulations and free energy calculations Mingsong ShiChunchun ZhangDingguo Xu Regular Article 26 August 2014 Article: 1556
A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration Yan WangJun LiMinghui Yang Regular Article 24 August 2014 Article: 1555
Quantum and quasi-classical studies of the He + HeD+ → HeD+ + He exchange reaction and its isotopic variant Cui-Xia Yao Regular Article 13 August 2014 Article: 1554
Coriolis coupling effect of state-to-state quantum dynamics for He + HeH+ Dan WuMingxing GuoMark R. Hoffmann Regular Article 13 August 2014 Article: 1552
Adsorption of water molecules on sodium chloride trimer Cheng-Wen LiuGao-Lei HouYi Qin Gao Regular Article 12 August 2014 Article: 1550
Preserving the edge magnetism of graphene nanoribbons by iodine termination: a computational study Yu WangYafei Li Regular Article 21 August 2014 Article: 1548
Ions in liquid metal clusters R. Stephen BerryBoris M. Smirnov Regular Article 12 August 2014 Article: 1543
Electrostatic potentials of camptothecin and its analogues Jianyong LeiYun ChenJiande Gu Regular Article 12 August 2014 Article: 1542
Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical Zhiping WangDmitry Yu ZubarevWilliam A. Lester Jr. Regular Article 12 August 2014 Article: 1541
Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) Benjamin AldayRyan JohnsonHua Guo Regular Article 12 August 2014 Article: 1540
A new ab initio potential energy surface and infrared spectra for the He–CS2 complex Ting YuanHua Zhu Regular Article 13 August 2014 Article: 1537
Toward a quantum trajectory-based rate theory Brittany L. HylandCraig C. Martens Regular Article 12 August 2014 Article: 1536
Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb Si x Ge1−x alloys Nan XiaLan-Feng YuanJinlong Yang Regular Article 12 August 2014 Article: 1535
