Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

2006 ◽  
Vol 110 (18) ◽  
pp. 6083-6090 ◽  
Author(s):  
Sergey Gusarov ◽  
Tom Ziegler ◽  
Andriy Kovalenko
Keyword(s):  
Density Functional ◽  
Three Dimensional ◽  
Self Consistent ◽  
Analytical Gradients ◽  
Amsterdam Density Functional

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

RESPONSE FUNCTIONS IN THE CONTINUUM OF DEFORMED NUCLEI STUDIED WITH THE TIME-DEPENDENT DENSITY-FUNCTIONAL CALCULATIONS

2009 ◽  
Vol 18 (10) ◽  
pp. 2088-2092
Author(s):  
TSUNENORI INAKURA ◽  
TAKASHI NAKATSUKASA ◽  
KAZUHIRO YABANA
Keyword(s):  
Density Functional ◽  
Three Dimensional ◽  
High Energy ◽  
Finite Amplitude ◽  
Time Dependent ◽  
Response Functions ◽  
Giant Resonances ◽  
Self Consistent ◽  
Dipole Response ◽  
Dependent Density

Electric dipole response functions of even-even nuclei are calculated with the time-dependent density-functional theory in perturbative regime. For an easy implementation of the fully self-consistent calculation, the finite amplitude method which we have proposed recently is employed. This is the first fully self-consistent RPA calculation in the three-dimensional mesh representation, including high-energy regions of giant resonances.

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

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