Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

2016 ◽  
Vol 38 (4) ◽  
pp. 238-249 ◽  
Author(s):  
Danny Schlüns ◽  
Mirko Franchini ◽  
Andreas W. Götz ◽  
Johannes Neugebauer ◽  
Christoph R. Jacob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Program ◽  
Functional Theory ◽  
Slater Function ◽  
Analytical Gradients ◽  
Amsterdam Density Functional

scholarly journals Analytical gradients for excitation energies from frozen-density embedding

2016 ◽  
Vol 18 (31) ◽  
pp. 20955-20975 ◽  
Author(s):  
Arseny Kovyrshin ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Complex Systems ◽  
Excitation Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Excitation Energies ◽  
Functional Theory ◽  
Analytical Gradients ◽  
Dependent Density

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

scholarly journals Molecular Modeling, NOESY NMR, and the Structure of Nicandrenone Isolated from Nicandra Physalodes (Solanaceae)

2009 ◽  
Vol 4 (6) ◽  
pp. 1934578X0900400
Author(s):  
Patrick F. Jonas ◽  
Geoffrey A. Cordell
Keyword(s):  
Density Functional Theory ◽  
Natural Products ◽  
Molecular Modeling ◽  
Density Functional ◽  
Minimum Energy ◽  
Molecular Models ◽  
Functional Theory ◽  
Configuration And Conformation ◽  
Nicandra Physalodes ◽  
Amsterdam Density Functional

The configuration and conformation of nicandrenone, isolated from Nicandra physalodes, are described using molecular modeling and NMR NOESY techniques. Amsterdam Density Functional (ADF) software was used, and the structures were those reduced to minimum energy molecular models, utilizing B3LYP executions and Density Functional Theory (DFT). The first spectral proof that this withanolide has a 22-R configuration is also provided. This method may be adaptable to other natural products.

Detonation Characterization and Density Functional Theory Investigation of BDNAZ

2014 ◽  
Vol 997 ◽  
pp. 81-84 ◽  
Author(s):  
Biao Yan ◽  
Hong Yu Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
High Energy ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equivalent Equation ◽  
Molecular Reactivity ◽  
Experimental Density ◽  
Amsterdam Density Functional

N-benzoyl-3,3-dinitroazetidine (BDNAZ) is a insensitive high energy explosive. The detonation velocity (D) and pressure (P) of BDNAZ were estimated using the nitrogen equivalent equation according to the experimental density. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequencies. Results showed thatDandPare 5568.08 m·s-1and 12.34 GPa, respectively, the initial decomposition step of BDNAZ is the loss of NO2from C2 and O5 is the point of molecular reactivity,

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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