Molecular Structures from Density Functional Calculations with Simulated Annealing

1991 ◽  
Vol 30 (6) ◽  
pp. 630-640 ◽  
Author(s):  
Robert O. Jones
Keyword(s):  
Simulated Annealing ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Molecular Structures

scholarly journals Supported and inserted monomeric niobium oxide species on/in silica: a molecular picture

2015 ◽  
Vol 17 (34) ◽  
pp. 22402-22411 ◽  
Author(s):  
Diana C. Tranca ◽  
Anna Wojtaszek-Gurdak ◽  
Maria Ziolek ◽  
Frederik Tielens
Keyword(s):  
Experimental Data ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Niobium Oxide ◽  
Spectroscopic Properties ◽  
Oxide Catalysts ◽  
Molecular Structures ◽  
Molecular Picture

The geometry, energetic, and spectroscopic properties of molecular structures of silica-supported niobium oxide catalysts are studied using periodic density functional calculations (DFT) and compared with experimental data.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

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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