CNDOL Hamiltonians for wave functions to approach nanoscopic systems and their excitonic properties

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：wwwman

【摘要】

：

Approximate Hartree - Fock Hamiltonians on the Neglect of Differential Overlap(NDO) basis is revisited and rebuilt to allow combined terms in order to improve the SCF convergence and resulting calcula

【作者】

：

Luis A.Montero-Cabrera Ana Lilian Montero-Alejo José Manuel García de la Vega Eduardo Menéndez-Proupin

【机构】

：

Laboratorio de Química Computacional y Teórica,Facultad de Química,Universidad de La Habana,La Haban

【出处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

其他文献

Tuning the color of thermally activated delayed fluorescent properties for spiro-acridine derivative

Theoretical investigation on the relationship between electronic structures and emission properties of thermally activated delayed fluorescent(TADF) materials based on donor-acceptor type spiro-acridi

会议

Spectroscopic and electronic structure characterization for the nature of the Fe-O bonding in a non-

Iron-superoxo(FeⅢO2) species are often invoked as precursor in enzymatic reactions,it plays an key role in many enzymatic cycles[1].

会议

A scalable explicitly correlated pair natural orbital local second-order M(o)ller-Plesset perturbati

Recently our group has developed a linear scaling pair natural orbital local secondorder M(o)ller-Plesset perturbation theory(PNO-LMP2) method exploiting a combination of local approximations and para

会议

Conformational preferences and intramolecular hydrogen bonds patterns of dimeric and trimeric acylph

Acylphloroglucinols are a broad class of compounds,many of which of natural origin and exhibiting biological activities.The activity often increases for compounds containing two or more acylphlorogluc

会议

Atomic and electronic structure of transition metal-graphene nanoflake interactions

Transition metal(TM)clusters have been the subject of intense efforts to adapt them for a variety of promising applications in different areas of nanotechnology from heterogeneous catalysis to nano-ma

会议

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with

Recently developed density functionals performimpressively for both thermochemistry(TC) and non-covalent interactions(NC)[1],but often require quite large(at least triple and preferably quadruple-ζ) b

会议

Formation and characterization of praseodymium oxide species with a Pr(+V)oxidation state

As a central concept in chemistry,oxidation state is used for elucidating structure and bonding of molecules and for rationalizing redox reactions.

会议

Effective bond orders from spin-orbit configuration interaction approaches

The geometries and physico-chemical properties of systems containing heavy atoms,as for instance 6p ones,can be strongly affected by relativistic effects,among which one may distinguish between spin-i

会议

DFT comparison of PBE,PBE+U and HSE predictions for structure and electronic properties of cubic and

The atom and electronic structure of magnetite both below and above Verwey temperature(Tv≈122K) were calculated by density functional theory(DFT).

会议

Numerical algorithm for solvent reorganization energy by continuum model combined with constrained e

In our previous work[1],a rational novel formula of electrostatic solvation energy for nonequilibrium polarization has been derived by introducing the method of constrained equilibrium state [2] in th

会议

CNDOL Hamiltonians for wave functions to approach nanoscopic systems and their excitonic properties

与本文相关的学术论文