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The Journal of Chemical Physics|October 15, 2010
Two-dimensional to three-dimensional structural transition of gold cluster Au10 during soft landing on TiO2 surface and its effect on CO oxidationHui Li, Yong Pei, Xiao Cheng Zeng
The Journal of Chemical Physics|October 15, 2010
Enhanced free-energy calculation using multiscale simulationHiromitsu Shimoyama, Yasushige Yonezawa, Haruki Nakamura
The Journal of Chemical Physics|February 10, 2011
Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: application to excited-state molecular dynamics simulationsNoriyuki Minezawa, Nuwan De Silva, Federico Zahariev, et al.
The Journal of Chemical Physics|February 10, 2011
A water-swap reaction coordinate for the calculation of absolute protein-ligand binding free energiesChristopher J Woods, Maturos Malaisree, Supot Hannongbua, et al.
The Journal of Chemical Physics|February 10, 2011
Variational second order density matrix study of F3-: importance of subspace constraints for size-consistencyHelen van Aggelen, Brecht Verstichel, Patrick Bultinck, et al.
The Journal of Chemical Physics|February 10, 2011
Transition from patchlike to clusterlike inhomogeneity arising from hydrogen bonding in waterDorota Swiatla-Wojcik, Joanna Szala-Bilnik
The Journal of Chemical Physics|February 10, 2011
The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theoryDipayan Datta, Debashis Mukherjee
The Journal of Chemical Physics|February 10, 2011
Theoretical studies of the N2O van der Waals dimer: ab initio potential energy surface, intermolecular vibrations and rotational transition frequenciesLimin Zheng, Yunpeng Lu, Soo-Ying Lee, et al.
The Journal of Chemical Physics|February 10, 2011
Hydrogen bond and halogen bond inside the carbon nanotubeWeizhou Wang, Donglai Wang, Yu Zhang, et al.
The Journal of Chemical Physics|February 10, 2011
Photoelectron and computational studies of the copper-nucleoside anionic complexes, Cu(-)(cytidine) and Cu(-)(uridine)Xiang Li, Yeon-Jae Ko, Haopeng Wang, et al.
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