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【名师讲座】龙德良：Unconventional types of polyoxometalates with unique electronic properties
名师讲座 龙德良 多金属氧酸盐
2023/6/20
多金属氧酸盐(POM)是一类前过渡金属元素簇状化合物，具有一系列非凡的物理化学性质，是功能非常有前途的纳米材。传统的多金属氧酸盐是由不具有氧化还原性的模板PO43-, SO42-, SiO42-等构建的。基于氧化还原活性模板(如SeO32-, TeO32-)的POMs更受关注，因为它们具有更多样化的结构类型和氧化还原活性，使它们具有进一步的应用潜力。在过去的二十年中，我们团队一直探索POM的前沿领...
Studies of the Electronic Structure of Metallocene-based Second-order Non-linear Optical Dyes
Electronic Structure Metallocene Second-order Non linear Optical Dyes
2016/5/23
This paper describes a simple orbital picture for understanding the optical transitions and the second-order nonlinear optical response of metallocene-based chromophores of the form metallocene-(pi-br...
Charge Resonance Effects on Electronic Absorption Lineshapes:Application to the Heterodimer Absorption of Bacterial Photosynthetic Reaction Centers
Charge Resonance Electronic Absorption Lineshapes Heterodimer Absorption Bacterial Photosynthetic Reaction Centers
2016/5/23
The electronic absorption spectrum of the homodimeric special pair in bacterial photosynthetic reaction centers is greatly modified when one of the bacteriochlorophylls is replaced by a bacteriopheoph...
Electronic and Nuclear Dynamics of the Accessory Bacteriochlorophylls in Bacterial Photosynthetic Reaction Centers from Resonance Raman Intensities
chemistry biology and medicine,basic studies chlorophyll raman spectra photosynthetic bacteria scattering energy transfer absorption spectra dynamics photosynthetic reaction centers
2016/5/23
Resonance Raman spectra and absolute Raman scattering intensities of the Franck-Condon coupled vibrational modes of the accessory bacteriochloropyhlls (B) in the photosynthetic reaction center from Rb...
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Structural Electronic Vibrational Properties of Amino-adamantane Rimantadine Isomers Chemical Physics
2012/4/24
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We comput...
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
2012/4/5
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles....
Non-Markovian Second-Order Quantum Master Equation and Its Markovian Limit: Electronic Energy Transfer in Model Photosynthetic Systems
Non-Markovian Second-Order Quantum Master Equation Electronic Energy Transfer
2011/9/9
A direct numerical algorithm for solving the time-nonlocal non-Markovian master equation in the second Born approximation is introduced and the range of utility of this approximation, and of the Marko...
The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems
the Electronic Excitations Molecular Many-Body Systems
2011/9/5
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total...
Supersymmetric Quantum Mechanics For Atomic Electronic Systems
Supersymmetric Quantum Mechanics Atomic Electronic Systems
2011/9/15
We employ our new approach to non-relativistic supersymmetric quantum mechanics (SUSYQM),(J. Phys. Chem. A 114, 8202(2010)) for any number of dimensions and distinguishable particles, to treat the hyd...
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
2011/9/14
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio Hydrogen bond Natural bond orbital Hyperconjugative effect Momentum distribution
2012/4/5
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...
二(2-苯基-8-羟基喹啉)锌及其衍生物的电子光谱性质的含时密度泛函理论研究（TD-DFT Study on Electronic Spectrum Properties of Bis(2-phenyl-8-hydroxyquinolato)zinc and Its Derivatives）
8-羟基喹啉锌衍生物 电子光谱 激发态 含时密度泛函理论
2010/8/24
采用从头算(ab initio)和密度泛函理论(DFT B3LYP)方法。对二(2-苯基-8-羟基喹啉)锌(Zn(qPh)2)及其衍生物的基态结构进行优化，同时用ab initio HF单激发组态相互作用(CIS)法在6-31G基组上优化其最低激发单重态几何结构，用含时密度泛函理论(TD-DFT/B3LYP)及6-31G基组计算吸收和发射光谱。计算表明，该类物质电子在基态与激发态间的跃迁，主要是电...
Bromination of Tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene Derivatives: Electronic and Neighboring Group Effects on Bromination
Bromination Wagner-Meerwein Rearrangement (W.M.R.) Polybromides Neighboring Group Effect
2010/4/20
The bromination reaction of tricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene derivatives was studied. The bromination of 9 gave only rearranged products 12 and 13, while the bromination of 8 with molecula...