Amsterdam Density Functional 2005 Scientific Computing and Modelling NV, Vrije Universiteit, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam, the Netherlands. http://www.scm.com. See Web site for pricing information.

2006 ◽  
Vol 128 (9) ◽  
pp. 3103-3103 ◽  
Author(s):  
Yannick J. Bomble
Keyword(s):  
The Netherlands ◽  
Web Site ◽  
Density Functional ◽  
Scientific Computing ◽  
Theoretical Chemistry ◽  
Amsterdam Density Functional

Digitization as a Preservation Method – Comments from the Netherlands

2004 ◽  
Vol 33 (4) ◽  
Keyword(s):  
The Netherlands ◽  
Web Site ◽  
Research Libraries ◽  
Association Of Research Libraries ◽  
Preservation Method ◽  
The Usa

The Association of Research Libraries (ARL) in the USA has adopted digitization as a method for preservation. In a report published on the ARL web site

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

CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Roberto Dovesi ◽  
Roberto Orlando ◽  
Bartolomeo Civalleri ◽  
Carla Roetti ◽  
Victor R. Saunders ◽  
...  
Keyword(s):  
Density Functional ◽  
Materials Science ◽  
Theoretical Chemistry ◽  
Structure And Properties ◽  
Computational Materials Science ◽  
Hartree Fock ◽  
Science Group ◽  
Computational Materials ◽  
Basic Features ◽  
Hybrid Approximations

AbstractCRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations.CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography.The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

Structural and Spectroscopic Properties of Metal Complexes with Ruhemann’s Purple Compounds Calculated Using Density Functional Theory

2019 ◽  
Vol 824 ◽  
pp. 204-211 ◽  
Author(s):  
Malinee Promkatkaew ◽  
Pornthip Boonsri ◽  
Supa Hannongbua
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Coordination Complexes ◽  
Theoretical Chemistry ◽  
Excitation Spectra ◽  
Functional Theory ◽  
Ruhemann’S Purple

Structural and spectroscopic properties of Ruhemann’s purple (RP) and its transition metal coordination complexes were calculated using theoretical chemistry techniques. The obtained information described RP and its coordination complexes with the transition metal ions [Cr(II), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II)]. The procedures involved calculations of what are called density functional theory (DFT) and time-dependent DFT (TD-DFT). These methods optimized what is called, in the codes of theoretical chemistry, the hybrid density B3LYP function employing the 6‐311++G(d,p) and LANL2DZ basis sets. The RP geometries, bond lengths, angles, quantum chemical parameters, and excitation spectra indicate that the RP is well able to coordinate with a transition element ion. Then the correlation of these theoretical results with experimental observations provides a detailed description of the structural and spectroscopic properties of RP compounds. The inclusion of solvent effects causes a blue shift in all theoretical excitation spectra. In summary, this work leads to an understanding of the characteristics of transition metal complexes with Ruhemann’s purple. These materials can be applied in forensic chemistry as reagents in developing latent fingerprints.

scholarly journals Comparative Studies of Infrared Spectral Simulation of Some Benzoyl Derivatives of N-Heterocyclic Compounds Using Semi-Empirical Methods

2020 ◽  
Vol 32 (10) ◽  
pp. 2463-2468
Author(s):  
Pradeep Kumar Gupta ◽  
Kishor Arora
Keyword(s):  
Heterocyclic Compounds ◽  
Density Functional ◽  
Theoretical Chemistry ◽  
Am1 Method ◽  
Simulation Studies ◽  
Empirical Methods ◽  
Spectral Simulation ◽  
Infrared Spectral ◽  
Semi Empirical ◽  
Derivatives Of

Simulation studies based on ab initio, semi-empirical or density functional (DFT) calculations are now becoming common among the researchers who are pursuing their intereset in theoretical chemistry. These studies are based on quantum chemical softwares. These studies provide better insight for the structural and other parameters of the compounds. The present paper includes the studies on synthesis or procurement along with the simulated IR spectra of some benzoyl derivatives of N-heterocyclic compounds viz. 2-aminopyridine, 4-aminoantipyrine, 2-aminopyrimidine or 3-aminopyridine using four different AM1, PM3, MNDO and ZINDO1 semi-empirical methods. Among the methods used for the study, AM1 method is more reliable and more accurate so far as the prediction of spectral results is concerned.

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