Conversion of Lignocellulosic Biomass to Fuels and Value-Added Chemicals Using Emerging Technologies and State-of-the-Art Density Functional Theory Simulations Approach

2020 ◽  
pp. 193-220 ◽  
Author(s):  
P. N. Amaniampong ◽  
N. Y. Asiedu ◽  
E. Fletcher ◽  
D. Dodoo-Arhin ◽  
O. J. Olatunji ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lignocellulosic Biomass ◽  
Density Functional ◽  
Emerging Technologies ◽  
State Of The Art ◽  
Value Added ◽  
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.

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.

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.

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.

Mechanism of Iron Complexes Catalyzed in the N-formylation of Amines with CO2 and H2: The Superior Performance of Monofunctional Complexes

2021 ◽  
Author(s):  
Xinyu Shen ◽  
Wenjuan Wang ◽  
Qiong Wang ◽  
Jian-Biao Liu ◽  
Fang Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Density Functional ◽  
Value Added ◽  
Co2 Hydrogenation ◽  
Superior Performance ◽  
Dft Studies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Emission Of Greenhouse Gases

CO2 hydrogenation into value-added chemicals are not only offer an economically beneficial outlet but also help reduce the emission of greenhouse gases. Herein, the density functional theory (DFT) studies have...

Impact of bi-axial strain on the structural, electronic and optical properties of photo-catalytic bulk bismuth oxyhalides

2018 ◽  
Vol 20 (1) ◽  
pp. 103-111 ◽  
Author(s):  
Sangita Dutta ◽  
Tilak Das ◽  
Soumendu Datta
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
State Of The Art ◽  
Axial Strain ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Bismuth Oxyhalides

The structural, electronic and optical properties of bulk bismuth oxyhalides, BiOX (X = F, Cl, Br, and I), were studied using state-of-the-art density functional theory (DFT)-based calculations.

Sign in / Sign up

Export Citation Format

Share Document