Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art

1997 ◽  
pp. 41-59 ◽  
Author(s):  
Giorgio De Luca ◽  
Tzonka Mineva ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Functional Theory

scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

Editorial for PCCP themed issue “Developments in Density Functional Theory”

2016 ◽  
Vol 18 (31) ◽  
pp. 20864-20867
Author(s):  
Robert van Leeuwen ◽  
Johannes Neugebauer ◽  
Lucas Visscher ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Chemical Bonding ◽  
Material Properties ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Functional Theory ◽  
Bonding Theory

This issue provides an overview of the state-of-the-art of DFT, ranging from mathematical and software developments, via topics in chemical bonding theory, to all kinds of molecular and material properties. Through this issue, we also celebrate the enormous contributions that Evert Jan Baerends has made to this field.

Titanium-related color centers in diamond: a density functional theory prediction

2018 ◽  
Vol 6 (19) ◽  
pp. 5261-5268 ◽  
Author(s):  
Kamil Czelej ◽  
Karol Ćwieka ◽  
Piotr Śpiewak ◽  
Krzysztof Jan Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Solid State ◽  
Density Functional ◽  
State Of The Art ◽  
Dft Method ◽  
The State ◽  
Color Centers ◽  
Functional Theory

Using the state-of-the-art SP-DFT method we investigate the ground and excited state properties of Ti-related complexes in diamond and demonstrate that the experimentally observed TiV–N0(OK1) center may be a good candidate for solid state single color emitters.

A comparative theoretical study of metal functionalized carbon nanocones and carbon nanocone sheets as potential hydrogen storage materials

2014 ◽  
Vol 16 (36) ◽  
pp. 19333-19339 ◽  
Author(s):  
A. S. Shalabi ◽  
K. A. Soliman ◽  
H. O. Taha
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Theoretical Study ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
The State ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
Carbon Nanocones

The hydrogen storage of Ti functionalized carbon nanocones and carbon nanocone sheets is investigated by using the state-of-the-art density functional theory calculations.

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 Stoichiometry deviation in amorphous zirconium dioxide

RSC Advances ◽  
2019 ◽  
Vol 9 (29) ◽  
pp. 16320-16327 ◽  
Author(s):  
Michael J. D. Rushton ◽  
Iuliia Ipatova ◽  
Lee J. Evitts ◽  
William E. Lee ◽  
Simon C. Middleburgh
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Zirconium Dioxide ◽  
Density Functional ◽  
State Of The Art ◽  
Excess Oxygen ◽  
Reverse Monte Carlo ◽  
Functional Theory ◽  
Accommodation Mechanism

The accommodation mechanism for excess oxygen in amorphous ZrO2 is identified using state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. Excess oxygen is predicted to enter amorphous ZrO2 exothermically from O2.

scholarly journals Computational prediction of the thermoelectric performance of LaZnOPn (Pn = P, As)

2020 ◽  
Vol 8 (16) ◽  
pp. 7914-7924 ◽  
Author(s):  
Maud Einhorn ◽  
Benjamin A. D. Williamson ◽  
David O. Scanlon
Keyword(s):  
Density Functional Theory ◽  
High Temperature ◽  
Thermoelectric Materials ◽  
Density Functional ◽  
State Of The Art ◽  
Computational Prediction ◽  
Thermoelectric Performance ◽  
Functional Theory ◽  
Earth Abundant ◽  
P Type

State-of-the-art density functional theory is used to demonstrate that LaZnOP and LaZnOAs have great potential as earth-abundant p-type thermoelectric materials for high-temperature applications.

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

2015 ◽  
Vol 17 (14) ◽  
pp. 9359-9368 ◽  
Author(s):  
Frank De Proft ◽  
Valérian Forquet ◽  
Benjamin Ourri ◽  
Henry Chermette ◽  
Paul Geerlings ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Linear Combination ◽  
Electron Density ◽  
Chemical Reaction ◽  
Density Functional ◽  
The State ◽  
Dual Descriptor ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

The electron density changes from reactants towards the transition state of a chemical reaction is expressed as a linear combination of the state-specific dual descriptors (SSDD) of the corresponding reactant complexes.

scholarly journals van der Waals heterostructures based on allotropes of phosphorene and MoSe2

2017 ◽  
Vol 19 (33) ◽  
pp. 22023-22032 ◽  
Author(s):  
Sumandeep Kaur ◽  
Ashok Kumar ◽  
Sunita Srivastava ◽  
K. Tankeshwar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Functional Theory

The van der Waals heterostructures of allotropes of phosphorene (α- and β-P) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory.

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

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