相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。TD-DFT benchmarks: A review
Adele D. Laurent et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Benchmarking the performance of time-dependent density functional methods
Sarom S. Leang et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases
Michael E. Foster et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology
Victor V. Albert et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Structural, Cohesive, Electronic, and Aromatic Properties of Selected Fully and Partially Hydrogenated Carbon Fullerenes
Aristides D. Zdetsis
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Density Functional Study on the Morphology and Photoabsorption of CdSe Nanoclusters
Mauro Del Ben et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Mobile Surface Traps in CdSe Nanocrystals with Carboxylic Acid Ligands
Oleksandr Voznyy
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory
Bryan M. Wong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation
Svetlana V. Kilina et al.
ACS NANO (2009)
Determination of the Excition Binding Energy in CdSe Quantum Dots
Robert W. Meulenberg et al.
ACS NANO (2009)
One-nanometer luminous silicon nanoparticles: Possibility of a fullerene interpretation
Aristides D. Zdetsis
PHYSICAL REVIEW B (2009)
TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Ab initio study of temperature- and pressure dependence of energy and phonon-induced dephasing of electronic excitations in CdSe and PbSe quantum dots
Hideyuki Kamisaka et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
First principles study of CdSe quantum dots: Stability, surface unsaturations, and experimental validation
M. Yu et al.
APPLIED PHYSICS LETTERS (2006)
Ultra-stable nanoparticles of CdSe revealed from mass spectrometry
A Kasuya et al.
NATURE MATERIALS (2004)
The effect of organic ligand binding on the growth of CdSe nanoparticles probed by Ab initio calculations
A Puzder et al.
NANO LETTERS (2004)
Self-healing of CdSe nanocrystals: First-principles calculations
A Puzder et al.
PHYSICAL REVIEW LETTERS (2004)
Optical properties of CdSe quantum dots
MC Troparevsky et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Quantum Monte Carlo calculations of nanostructure optical gaps: Application to silicon quantum dots
AJ Williamson et al.
PHYSICAL REVIEW LETTERS (2002)
Theoretical studies of ligand-free cadmium selenide and related semiconductor clusters
P Deglmann et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
High level ab initio calculations of the optical gap of small silicon quantum dots -: art. no. 276402
CS Garoufalis et al.
PHYSICAL REVIEW LETTERS (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Structure and electrostatic properties of passivated CdSe nanocrystals
E Rabani
JOURNAL OF CHEMICAL PHYSICS (2001)
Structural and electronic properties of CdS and CdSe clusters
MC Troparevsky et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Molecular limit of a bulk semiconductor:: Size dependence of the band gap in CdSe cluster molecules
VN Soloviev et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)