Exploration of electronic properties, radical scavenging activity and QSAR of oxadiazole derivatives by molecular docking and first-principles approaches

par Ahmad Irfan, Muhammad Imran, Abdullah G. Al-Sehemi, Asma Tufail Shah, Mohamed Hussien, Muhammad Waseem Mumtaz
Publié 2021

THE THEORETICAL CALCULATIONS AND EXPERIMENTAL MEASUREMENTS OF ACID DISSOCIATION CONSTANT AND THERMODYNAMIC PROPERTIES OF GLYCYL-ASPARTIC ACID IN AQUEOUS SOLUTION AT DIFFERENT TEMPE...

par Zabihi,Fatemeh, Kiani,Farhoush, Yaghobi,Mojtaba, Ahmad Shahidi,Seyed, Koohyar,Fardad
Publié 2020

Quantum chemical studies on structural, spectroscopic, nonlinear optical, and thermodynamic properties of the 1,2,4-triazole compound

par Medetalibeyoğlu Hilal, Yüksek Haydar
Publié 2021

First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

par Tahani H. Flemban, Hind Althib, S. Bouzgarrou, Syed Awais Rouf, M.H. Alhossainy, A.I. Aljameel, Abeer Mera, M.G.B. Ashiq, Q. Mahmood
Publié 2021

Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems

par Alexey Kartsev, Sergey Malkovsky, Andrey Chibisov
Publié 2021

Slater-Pauling-like Behavior of Spin Hall Conductivity in Pt-based Superlattices

par Abdul-Muizz Pradipto, Kohji Nakamura
Publié 2021

Roles of Oxygen Vacancies in NiMoO4: A First-Principles Study

par Yuanbing Wen, Yuanbing Wen, Pengcheng Wang, Pengcheng Wang, Xinying Ding, Xinying Ding, Xiaobo Feng, Xiaobo Feng, Chen Qing, Chen Qing
Publié 2021

Alkyne-Functionalized Cyclooctyne on Si(001): Reactivity Studies and Surface Bonding from an Energy Decomposition Analysis Perspective

par Fabian Pieck, Ralf Tonner-Zech
Publié 2021

Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design

par Eline Desmedt, Tatiana Woller, Jos L. Teunissen, Freija De Vleeschouwer, Mercedes Alonso
Publié 2021

Dimercaptosuccinic Acid Functionalized Polystyrene Column for Trace Concentration Determination of Heavy Metal Ions: Experimental and Theoretical Calculation Studies

par Uzma Haseen, Syed Ghazanfar Ali, Khalid Umar, Abuzer Ali, Hilal Ahmad, Haris Manzoor Khan
Publié 2021

An understanding of hydrogen embrittlement in nickel grain boundaries from first principles

par Han Lin Mai, Xiang-Yuan Cui, Daniel Scheiber, Lorenz Romaner, Simon P. Ringer
Publié 2021

Zirconium Nitride: Optical Properties of an Emerging Intermetallic for Plasmonic Applications

par Alireza Shabani, Matiyas Tsegay Korsa, Søren Petersen, Mehdi Khazaei Nezhad, Yogendra Kumar Mishra, Jost Adam
Publié 2021

An Insight into Geometries and Catalytic Applications of CeO₂ from a DFT Outlook

par Hussein A. Miran, Zainab N. Jaf, Mohammednoor Altarawneh, Zhong-Tao Jiang
Publié 2021

Optical Activity of Metal Nanoclusters Deposited on Regular and Doped Oxide Supports from First-Principles Simulations

par Luca Sementa, Mauro Stener, Alessandro Fortunelli
Publié 2021

Pressure Tuned Structural, Electronic and Elastic Properties of U₃Si₂C₂: A First Principles Study

par Moran Bu, Yaolin Guo, Diwei Shi, Zhen Liu, Jiexi Song, Yifan Li, Erxiao Wu, Xinyu Chen, Yanqing Qin, Yang Yang, Shiyu Du
Publié 2021

Numerical Analysis of Oxygen-Related Defects in Amorphous In-W-O Nanosheet Thin-Film Transistor

par Wan-Ta Fan, Po-Tsun Liu, Po-Yi Kuo, Chien-Min Chang, I-Han Liu, Yue Kuo
Publié 2021

TiO₂-HfN Radial Nano-Heterojunction: A Hot Carrier Photoanode for Sunlight-Driven Water-Splitting

par Sheng Zeng, Triratna Muneshwar, Saralyn Riddell, Ajay Peter Manuel, Ehsan Vahidzadeh, Ryan Kisslinger, Pawan Kumar, Kazi Mohammad Monirul Alam, Alexander E. Kobryn, Sergey Gusarov, Kenneth C. Cadien, Karthik Shankar
Publié 2021

Electronic and Optical Properties of Polythiophene Molecules and Derivatives

par Huai-Wen Tsai, Kan-Lin Hsueh, Mei-Hsin Chen, Che-Wun Hong
Publié 2021

Regulating adsorption ability toward polysulfides in a porous carbon/Cu3P hybrid for an ultrastable high‐temperature lithium–sulfur battery

par Yichuan Guo, Rabia Khatoon, Jianguo Lu, Qinggang He, Xiang Gao, Xiaopeng Yang, Xun Hu, Yang Wu, Jiale Lian, Zhoupeng Li, Zhizhen Ye
Publié 2021

Electromechanical Characteristics by a Vertical Flip of C₇₀ Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

par Jong Woan Choi, Changhoon Lee, Eiji Osawa, Ji Young Lee, Jung Chul Sur, Kee Hag Lee
Publié 2021