Self energy and excitonic effect in (un) doped TiO 2 anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties
TiO2 anatase has significant importance in energy and environmental research. However,
the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV …
the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV …
Genetic algorithms and machine learning for predicting surface composition, structure, and chemistry: a historical perspective and assessment
Genetic algorithms (GA) and machine learning (ML) have a long history of development and
use in chemistry. Recent algorithmic and computational advances, however, have brought …
use in chemistry. Recent algorithmic and computational advances, however, have brought …
Insights into enhanced stability and activity of silica modified SiC supported iron oxide catalyst in sulfuric acid decomposition
The agglomeration and sintering of metal nanoparticles due to poor thermal stability are
major causes of catalyst deactivation in many metal loaded catalysts used in industrially …
major causes of catalyst deactivation in many metal loaded catalysts used in industrially …
Theoretical insights into C–H bond activation of methane by transition metal clusters: the role of anharmonic effects
In heterogeneous catalysis, the determination of active phases has been a long-standing
challenge, as materials' properties change under operational conditions (ie temperature (T) …
challenge, as materials' properties change under operational conditions (ie temperature (T) …
Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TM x Mg y O z]+/0/–Clusters at Realistic Conditions: A Hybrid DFT and ab Initio …
Aiming toward catalytic applications, a large data set is generated on [TM x Mg y O z]+/0/–
clusters (TM= Cr, Fe, Co, Ni, x+ y≤ 5) using a massively parallel cascade genetic algorithm …
clusters (TM= Cr, Fe, Co, Ni, x+ y≤ 5) using a massively parallel cascade genetic algorithm …
Determining Material Structures and Surface Chemistry by Genetic Algorithms and Quantum Chemical Simulations
JJ Roberts - 2021 - uknowledge.uky.edu
With the advent of modern computing, the use of simulation in chemistry has become just as
important as experiment. Simulations were originally only applicable to small molecules, but …
important as experiment. Simulations were originally only applicable to small molecules, but …
[PDF][PDF] DESIGNING CLUSTERS FOR EFFICIENT CATALYTIC ACTIVITY AT A REALISTIC CONDITION FROM FIRST-PRINCIPLES SIMULATION
S Saini - 2020 - researchgate.net
The ultimate goal of research in heterogeneous catalysis is to engineer the efficient and
optimized catalyst for wide range of catalytic processes. The meaningful strategy to find …
optimized catalyst for wide range of catalytic processes. The meaningful strategy to find …
Metastability triggered reactivity in clusters at realistic conditions: a case study of N-doped (TiO2) n for photocatalysis
Metastability triggered reactivity in clusters at realistic conditions: a case study of N-doped (TiO2)
n for photocatalysis - IOPscience This site uses cookies. By continuing to use this site you …
n for photocatalysis - IOPscience This site uses cookies. By continuing to use this site you …
Thermodynamic stability and electronic structure of bimetallic clusters (TMxMgyOz)
We study the (T, p O 2) dependence of the composition, structure, and stability of the various
isomers for different sizes of clusters Ni x Mg y O z (x+ y≤ 3) in an oxygen atmosphere. This …
isomers for different sizes of clusters Ni x Mg y O z (x+ y≤ 3) in an oxygen atmosphere. This …