Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer Nawee KungwanYudai OgataMasanori Tachikawa Regular Article 09 August 2014 Article: 1553
First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal Lili LinXin LiYi Luo Regular Article 06 August 2014 Article: 1551
Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study Xin YangPan XuYing Xue Regular Article 09 August 2014 Article: 1549
Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics Yuri Alexando AotoFernando R. Ornellas Regular Article 02 August 2014 Article: 1547
Spin-filtering effects in carbene-containing molecules Y. Matsuura Regular Article 27 July 2014 Article: 1546
A theoretical study of the photochemical isomerization reactions of (+)-2-carene-4α-methanol from the triplet state Ming-Der Su Regular Article 31 July 2014 Article: 1545
Quantitative estimation of uncertainties from wavefunction diagnostics Matthew K. SpragueKarl K. Irikura Regular Article 07 August 2014 Article: 1544
On the stability of some analytically solvable maximum probability domains M. MenĂ©ndezA. MartĂn PendĂ¡s Regular Article 01 August 2014 Article: 1539
Solvatochromic probe in molecular solvents: implicit versus explicit solvent model Andrzej Eilmes Regular Article Open access 23 July 2014 Article: 1538
Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study Supawadee NamuangrukJittima MeeprasertNawee Kungwan Regular Article 23 July 2014 Article: 1534
Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium Raymond GrĂ¼berPaul Fleurat-Lessard Regular Article 31 July 2014 Article: 1533
The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions Pei-Jie GuanWei-Hai Fang Regular Article 09 August 2014 Article: 1532
A semiclassical adiabatic calculation of state densities for molecules exhibiting torsion: application to hydrogen peroxide and its isotopomers Zeb C. KramerRex T. Skodje Regular Article 11 July 2014 Article: 1530
Revisiting roaming trajectories in ketene isomerization at higher dimensionality Inga S. UlusoyRigoberto Hernandez Regular Article 15 July 2014 Article: 1528
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces Maurizio PersicoGiovanni Granucci Feature Article 10 July 2014 Article: 1526
Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices Rahul MaitraDebalina SinhaDebashis Mukherjee Regular Article 11 July 2014 Article: 1522
Construction of complex STO-NG basis sets by the method of least squares and their applications Rei MatsuzakiShigeko AsaiSatoshi Yabushita Regular Article 11 July 2014 Article: 1521
Wave function analysis with Shavitt graph density in the graphically contracted function method Gergely GidofalviScott R. BrozellRon Shepard Regular Article 15 July 2014 Article: 1512
Thermal decomposition and isomerization of 1-heptyl radical: a computational investigation Long ChenWeina WangWenliang Wang Regular Article 25 July 2014 Article: 1509
