scholarly journals An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

2005 ◽  
Vol 122 (1) ◽  
pp. 014105 ◽  
Author(s):  
Xin Xu ◽  
Qingsong Zhang ◽  
Richard P. Muller ◽  
William A. Goddard
Keyword(s):  
Thermodynamic Properties ◽  
Density Functional ◽  
Molecular Systems ◽  
Hybrid Density Functional ◽  
Nonbond Interactions

scholarly journals Structural Dependence of Non-Linear Optical Properties of Molecules Containing Naphthalene Linked to Nitrophenyl Group–A DFT Study

2019 ◽  
Vol 31 (3) ◽  
pp. 505-509
Author(s):  
Anju Linda Varghese ◽  
Ignatious Abraham ◽  
M. George
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Nlo Properties ◽  
Molecular Systems ◽  
Nlo Response ◽  
Group A ◽  
Linear Optical Properties ◽  
Hybrid Density Functional

Nonlinear optical (NLO) properties of N-[3-(naphthalene-1-yloxy)butyl]-4-nitroaniline and N-[3-(naphthalene-1-yloxy)butyl]-2,4-dinitroaniline have been calculated theoretically. Theoretical calculations were performed with four different hybrid density functional theories (DFT) i.e. BPV86, B3LYP, LSDA and M-06 with 6-31++G(d,p) basis set. The results showed that these molecular systems have large first static hyperpolarizabilities. Moreover, NLO response of these molecular systems decreased considerably when nitrophenyl is replaced by dinitrophenyl group.

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

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