Ab-initio optical spectra of complex systems

2008 ◽  
Vol 5 (8) ◽  
pp. 2543-2550
Author(s):  
E. Cannuccia ◽  
O. Pulci ◽  
M. Palummo ◽  
V. Garbuio ◽  
R. Del Sole
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Optical Spectra

Summary, Conclusions, and Future Trends

2012 ◽  
Author(s):  
Lionel Raff ◽  
Ranga Komanduri ◽  
Martin Hagan ◽  
Satish Bukkapatnam
Keyword(s):  
Electronic Structure ◽  
Complex Systems ◽  
Human Brain ◽  
Ab Initio ◽  
Large Scale ◽  
Dimensional Space ◽  
Electronic Structure Calculations ◽  
Potential Surfaces ◽  
The 1960S ◽  
Structure Calculations

Since the introduction of classical and semiclassical molecular dynamics (MD) methods in the 1960s and Gaussian procedures to conduct electronic structure calculations in the 1970s, a principal objective of theoretical chemistry has been to combine the two methods so that MD and quantum mechanical studies can be conducted on ab initio potential surfaces. Although numerous procedures have been attempted, the goal of first principles, ab initio dynamics calculations has proven to be elusive when the system contains five or more atoms moving in unrestricted three-dimensional space. For many years, the conventional wisdom has been that ab initio MD calculations for complex systems containing five or more atoms with several open reaction channels are presently beyond our computational capabilities. The rationale for this view are (a) the inherent difficulty of high level ab initio quantum calculations on complex systems that may take numerous, large-scale computations impossible, (b) the large dimensionality of the configuration space for such systems that makes it necessary to examine prohibitively large numbers of nuclear configurations, and (c) the extreme difficulty associated with obtaining sufficiently converged results to permit accurate interpolation of numerical data obtained from electronic structure calculations when the dimensionality of the system is nine or greater. Neural networks (NN) derive their name from the fact that their interlocking structure superficially resembles the neural network of a human brain and from the fact that NNs can sense the underlying correlations that exist in a database and properly map them in a manner analogous to the way a human brain can execute pattern recognition. Artificial neurons were first proposed in 1943 by Warren McCulloch, a neurophysiologist, and Walter Pitts, an MIT logician. NNs have been employed by engineers for decades to assist in the solution of a multitude of problems. Nevertheless, the power of NNs to assist in the solution of numerous problems that occur in chemical reaction dynamics is just now being realized by the chemistry community.

Ab initio analysis of the optical spectra and EPR parameters of Ni2+ ions in CaF2 and CdF2 crystals

2019 ◽  
Vol 214 ◽  
pp. 116577 ◽  
Author(s):  
Emiliana-Laura Andreici Eftimie ◽  
Calin N. Avram ◽  
Mikhail G. Brik ◽  
Vladimir A. Chernyshev ◽  
Nicolae M. Avram
Keyword(s):  
Ab Initio ◽  
Optical Spectra ◽  
Epr Parameters

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Convergence study of the ab-initio calculated quadratic magneto-optical spectra in bcc Fe

2018 ◽  
Vol 32 ◽  
pp. 24-27 ◽  
Author(s):  
Ondřej Stejskal ◽  
Robin Silber ◽  
Jaromír Pištora ◽  
Jaroslav Hamrle
Keyword(s):  
Ab Initio ◽  
Optical Spectra ◽  
Convergence Study

scholarly journals Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

2009 ◽  
Vol 131 (8) ◽  
pp. 084102 ◽  
Author(s):  
Maurizia Palummo ◽  
Conor Hogan ◽  
Francesco Sottile ◽  
Paolo Bagalá ◽  
Angel Rubio
Keyword(s):  
Ab Initio ◽  
Optical Spectra ◽  
Electronic Correlation ◽  
Free Base

scholarly journals Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II

2015 ◽  
Vol 17 (22) ◽  
pp. 14405-14416 ◽  
Author(s):  
Sandro Jurinovich ◽  
Lucas Viani ◽  
Ingrid G. Prandi ◽  
Thomas Renger ◽  
Benedetta Mennucci
Keyword(s):  
Molecular Dynamics ◽  
Photosystem Ii ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Light Harvesting ◽  
Optical Spectra ◽  
Light Harvesting Complex ◽  
Dynamics Simulations

Only going beyond the static crystal picture through molecular dynamics simulations can a realistic excitonic picture of the light-harvesting complex CP29 be obtained using a multiscale polarizable QM/MM approach.

Ab initio modeling of optical spectra in pH-sensitive diarylethenes

2011 ◽  
Vol 112 (4) ◽  
pp. 1122-1133 ◽  
Author(s):  
François Maurel ◽  
Aurélie Perrier ◽  
Denis Jacquemin
Keyword(s):  
Ab Initio ◽  
Optical Spectra ◽  
Ph Sensitive ◽  
Ab Initio Modeling
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