Solvent tunable photophysics of acridone: a quantum chemical perspective

RSC Advances ◽  
2016 ◽  
Vol 6 (22) ◽  
pp. 18530-18537 ◽  
Author(s):  
Vidisha Rai-Constapel ◽  
Christel M. Marian
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Quantum Chemical ◽  
Electronic Structure Methods ◽  
High Level

High-level electronic structure methods and quantum chemistry programs have been employed for a thorough investigation of the photophysics of acridone in isolated and solvated states.

scholarly journals Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional networks

2009 ◽  
Vol 81 (4) ◽  
pp. 719-729 ◽  
Author(s):  
Josep M. Oliva ◽  
Douglas J. Klein ◽  
Paul von Ragué Schleyer ◽  
Luis Serrano-Andrés
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Triplet States ◽  
Triplet Energy ◽  
Self Assembling ◽  
Energy Gaps ◽  
Molecular Architectures ◽  
High Level ◽  
Quantum Chemical Computations ◽  
Structure Properties

The 12 cage-anchoring points of the very stable icosahedral ortho-, meta-, and para-carborane allow the design of multidimensional architectures provided new self-assembling routes are devised. We provide bases for constructing carborane molecular architectures through high-level quantum chemical computations. We consider ejection mechanisms for the inner atom/ion in endohedral carborane complexes, singlet-triplet energy gaps in carborane biradicals, as well as geometry reorganization in carborane neutral and dianionic triplet states. These features, explored in monomers, are starting points for the design of molecular architectures based on electronic structure properties of carborane assemblies.

scholarly journals 2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

2020 ◽  
Author(s):  
Nitai Sylvetsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Force Field ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Van Der Waals ◽  
Noncovalent Interaction ◽  
Van Der Waals Interactions ◽  
Virus Receptor ◽  
Electronic Structure Methods

Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared to SARS-CoV based merely on "chemical intuition". In addition, we demonstrate that a broadly-used classical molecular dynamics force field – MMFF94 – is clearly incapable of reproducing DFT-based noncovalent interaction energetics for the systems at hand (despite being specifically parameterized for van der Waals interactions).

scholarly journals The quest to uncover the nature of benzonitrile anion

2020 ◽  
Vol 22 (9) ◽  
pp. 5002-5010
Author(s):  
Sahil Gulania ◽  
Thomas-C. Jagau ◽  
Andrei Sanov ◽  
Anna I. Krylov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Methods ◽  
High Level

Anionic states of benzonitrile are investigated by high-level electronic structure methods.

scholarly journals Dissociative Electron Attachment in C2H via Electronic Resonances

2021 ◽  
Author(s):  
Sahil Gulania ◽  
Anna Krylov
Keyword(s):  
Electronic Structure ◽  
Chemical Vapor ◽  
Electron Attachment ◽  
Wave Functions ◽  
Cluster Method ◽  
Stable States ◽  
Resonance Wave ◽  
Electronic Structure Methods ◽  
Electronically Excited ◽  
High Level

<div> <div> <div> <div> <p>Investigation of microwave-activated CH<sub>4</sub>/H<sub>2 </sub>plasma used in chemical vapor deposition of diamond revealed the presence of electronically excited C<sub>2</sub><sup>-</sup>(B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>). Using high-level electronic structure methods, we investigate electronic structure of C<sub>2</sub>H<sup>-</sup> and suggest possible routes for formation of C<sub>2</sub><sup>-</sup> in the ground (X<sup>2</sup>Σ<sub>g</sub><sup>+</sup>) and excited (B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>) states via electronic resonances. To describe electronically meta-stable states, we employ the equation-of-motion coupled-cluster method augmented by the complex absorbing potential. The resonance wave-functions are analyzed using natural transition orbitals. We identified several resonances in C<sub>2</sub>H<sup>-</sup>, including the state that may lead to C<sub>2</sub><sup>-</sup>(B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>). </p><p> </p> <p></p><p> </p> <p> </p> <p> </p> </div> </div> </div> </div>

scholarly journals 2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

2020 ◽  
Author(s):  
Nitai Sylvetsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Force Field ◽  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Van Der Waals ◽  
Noncovalent Interaction ◽  
Van Der Waals Interactions ◽  
Virus Receptor ◽  
Electronic Structure Methods

Noncovalent interaction energetics associated with ACE2 affinity differences are investigated using electronic structure methods; Our results were found to challenge previous predictions – claiming a higher affinity for 2019-nCoV compared to SARS-CoV based merely on "chemical intuition". In addition, we demonstrate that a broadly-used classical molecular dynamics force field – MMFF94 – is clearly incapable of reproducing DFT-based noncovalent interaction energetics for the systems at hand (despite being specifically parameterized for van der Waals interactions).

Theoretical study of small sodium–potassium alloy clusters through genetic algorithm and quantum chemical calculations

2014 ◽  
Vol 16 (19) ◽  
pp. 8895-8904 ◽  
Author(s):  
Mateus X. Silva ◽  
Breno R. L. Galvão ◽  
Jadson C. Belchior
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Sodium Potassium ◽  
Cluster Calculations ◽  
Electronic Structure Methods ◽  
High Level ◽  
Alloy Clusters

Structures regarding the growth of sodium–potassium clusters obtained employing electronic structure methods—from high level coupled cluster calculations to all-electrons correlated MP2 and density functional theory.

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