Do charges delocalize over multiple molecules in fullerene derivatives?

2016 ◽  
Vol 4 (17) ◽  
pp. 3747-3756 ◽  
Author(s):  
G. D'Avino ◽  
Y. Olivier ◽  
L. Muccioli ◽  
D. Beljonne
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Quantum Chemical ◽  
State Of The Art ◽  
Chemical Methods ◽  
Charge Delocalization ◽  
Fullerene Derivatives ◽  
Quantum Chemical Methods ◽  
Multiple Molecules

We address the question of charge delocalization in amorphous and crystalline fullerene solids by performing state of the art calculations encompassing force-field molecular dynamics, microelectrostatic and quantum-chemical methods.

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

2016 ◽  
Vol 52 (64) ◽  
pp. 9893-9896 ◽  
Author(s):  
Rebecca Sure ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
State Of The Art ◽  
Test Case ◽  
Binding Affinities ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods

By state-of-the-art dispersion corrected density functional theory, the complexation properties of a recently synthesized halogen-bonded capsule with about 400 atoms are investigated and predictions for improved binding affinities are made.

scholarly journals The quantum-chemical basis of the catalytic reactivity of transition metals

1992 ◽  
Vol 341 (1661) ◽  
pp. 269-282 ◽  
Keyword(s):  
Quantum Chemical ◽  
Oxidation Reaction ◽  
Active Sites ◽  
State Of The Art ◽  
Reaction Paths ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Co Dissociation ◽  
Catalytically Active ◽  
Catalytic Reactivity

State of the art computational quantum-chemical methods enable the modelling of catalytically active sites with an accuracy of relevance to chemical predictability. This opens the possibility to predict reaction paths of elementary reaction steps on catalytically active surfaces. The results of such an approach are illustrated for a few dissociation and association reactions as they occur on transition metal surfaces. Examples to be given concern CO dissociation, carbon-carbon coupling and NH 3 oxidation. Reaction paths appear to be controlled by the principle of minimum surface atom sharing.

scholarly journals Quantum chemical approaches to [NiFe] hydrogenase

2017 ◽  
Vol 61 (2) ◽  
pp. 293-303 ◽  
Author(s):  
Valerie Vaissier ◽  
Troy Van Voorhis
Keyword(s):  
Quantum Chemical ◽  
Molecular Hydrogen ◽  
State Of The Art ◽  
Bioinorganic Chemistry ◽  
Kinetic Properties ◽  
Carbon Mitigation ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Enzyme Functions ◽  
Significant Effort

The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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