A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene, and InSe

ChemPhysChem ◽  
2019 ◽  
Vol 20 (4) ◽  
pp. 575-580 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Salavat Kh. Khadiullin ◽  
Sergey V. Dmitriev ◽  
Elena A. Korznikova
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
Oxidation Kinetics ◽  
First Principles Study

scholarly journals Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study

1998 ◽  
Vol 80 (23) ◽  
pp. 5208-5211 ◽  
Author(s):  
T. Klüner ◽  
H.-J. Freund ◽  
V. Staemmler ◽  
R. Kosloff
Keyword(s):  
Small Molecules ◽  
Theoretical Investigation ◽  
First Principles ◽  
Oxide Surfaces ◽  
First Principles Study

scholarly journals A first-principles study on the adsorption of small molecules on antimonene: oxidation tendency and stability

2018 ◽  
Vol 6 (15) ◽  
pp. 4308-4317 ◽  
Author(s):  
Andrey A. Kistanov ◽  
Yongqing Cai ◽  
Devesh R. Kripalani ◽  
Kun Zhou ◽  
Sergey V. Dmitriev ◽  
...  
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
High Stability ◽  
Water Molecules ◽  
Oxygen Species ◽  
First Principles Study

The acceptor role of water impedes the interaction between water molecules and oxygen species on antimonene; this may be the underlying reason for its high stability.

Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

Si 2p core-level shifts in small molecules: a first principles study

1996 ◽  
Vol T66 ◽  
pp. 118-120 ◽  
Author(s):  
Alfredo Pasquarello ◽  
Mark S Hybertsen ◽  
Roberto Car
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

2018 ◽  
Author(s):  
Timothy Newhouse ◽  
Daria E. Kim ◽  
Joshua E. Zweig
Keyword(s):  
Chemical Synthesis ◽  
Total Synthesis ◽  
Small Molecules ◽  
First Principles ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Empirical Evaluation ◽  
Synthetic Strategy ◽  
Catalyzed Reactions ◽  
Enzyme Catalyzed Reactions

The diverse molecular architectures of terpene natural products are assembled by exquisite enzyme-catalyzed reactions. Successful recapitulation of these transformations using chemical synthesis is hard to predict from first principles and therefore challenging to execute. A means of evaluating the feasibility of such chemical reactions would greatly enable the development of concise syntheses of complex small molecules. Herein, we report the computational analysis of the energetic favorability of a key bio-inspired transformation, which we use to inform our synthetic strategy. This approach was applied to synthesize two constituents of the historically challenging indole diterpenoid class, resulting in a concise route to (–)-paspaline A in 9 steps from commercially available materials and the first pathway to and structural confirmation of emindole PB in 13 steps. This work highlights how traditional retrosynthetic design can be augmented with quantum chemical calculations to reveal energetically feasible synthetic disconnections, minimizing time-consuming and expensive empirical evaluation.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

Sign in / Sign up

Export Citation Format

Share Document