DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells Mingjun SunZexing Cao Regular Article 05 July 2014 Article: 1531
State-to-state quantum dynamics of the N(4S) + C2(\(\tilde{X}\) 1Σ+) → CN(\(\tilde{X}\) 2Σ+) + C(3P) reaction Xixi HuChangjian XieDaiqian Xie Regular Article 08 July 2014 Article: 1529
Classical reactive scattering in a quantum spirit: improving the shape of rotational state distributions for indirect reactions in the quantum regime L. BonnetP. LarrégarayJ.-C. Rayez Regular Article 08 July 2014 Article: 1527
Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path Barry K. Carpenter Regular Article 02 July 2014 Article: 1525
The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study Guangcai MaYongjun Liu Regular Article 27 June 2014 Article: 1524
Theoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cells Nawee KungwanPipat KhongprachaVinich Promarak Regular Article 05 July 2014 Article: 1523
Estimating hydrogen bond energies: comparison of methods Ahmed T. AyoubJack TuszynskiMariusz Klobukowski Regular Article 25 June 2014 Article: 1520
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules Pierre Gaspard Regular Article 22 June 2014 Article: 1519
The role of core–valence electron correlation in gallium halides: a comparison of composite methods Nathan J. DeYonkerShesha A. Shah Regular Article 25 June 2014 Article: 1518
Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study Miho HatanakaSatoshi Yabushita Regular Article 21 June 2014 Article: 1517
Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes Jiao-Jiao HaoShu-Shi LiChang-Sheng Wang Regular Article 28 June 2014 Article: 1516
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods Varun RishiAjith PereraRodney Bartlett Regular Article 22 June 2014 Article: 1515
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods Ajith PereraRobert W. Molt Jr.Rodney J. Bartlett Regular Article 20 June 2014 Article: 1514
Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction Meiling ZhangYanjun HaoHenry F. Schaefer Regular Article 17 June 2014 Article: 1513
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory Shawn HornFelix PlasserHans Lischka Regular Article 15 June 2014 Article: 1511
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics Wolfgang QuappJosep Maria Bofill Regular Article 13 June 2014 Article: 1510
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday W. H. Eugen SchwarzFritz GreinKlaus Ruedenberg Editorial 02 July 2014 Article: 1508
