APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

Subjects: Get full text

Workflow-driven catalytic modulation from single-atom catalysts to Au–alloy clusters on graphene by Gabriel Reynald Da Silva, João Paulo Cerqueira Felix, Celso R. C. Rêgo, Alexandre C. Dias, Carlos Maciel de O. Bastos, Maurício J. Piotrowski, Diego Guedes-Sobrinho

Subjects: Get full text

Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations by Inna Khristenko, Volodymyr Ivanov

Subjects: Get full text

An Experimental and Quantum Chemical Calculation Study on the Performance of Different Types of Ester Collectors by Di Wu, Jianhua Chen, Yuqiong Li

Subjects: Get full text

DFT + U study of structural, electronic, optical and magnetic properties of LiFePO4 Cathode materials for Lithium-Ion batteries by A K Wabeto, K N Nigussa, L D Deja

Subjects: Get full text

Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy by Lu Liu, Peng Gong, Guangcai Shao, Pengfei Liu, Junfeng Wang

Subjects: Get full text

First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

Subjects: “…density functional theory…”
Get full text

Structural, electronic and magnetic properties of Fe2TiP full-Heusler compound: A first-principles study by Reza Sarhaddi

Subjects: Get full text

Efficient recovery of rare metal lanthanum from water by MOF-modified biochar: DFT calculation and dynamic adsorption by Qilan Huang, Qianru Zhang, Shuwen Zhao, Chuchen Zhang, Huixin Guan, Jianqiao Liu

Subjects: Get full text

Density functional theory study of Mg–Ho intermetallic phases by Yang Yuting, He Mengqin, Luo Yi, Gu Yuhang, Ding Yunfei

Subjects: Get full text

Synthesis and structural characterization of s-triazine derivatives and their photophysical properties by Hessa H. Al-Rasheed, Sizwe J. Zamisa, Ihab Shawish, Assem Barakat, Ayman El-Faham, Beatriz G. de la Torre, Fernando Albericio, Anamika Sharma

Subjects: Get full text

The Impact of Carbon on Electronic Structure of N-Doped ZnO Films: Scanning Photoelectron Microscopy Study and DFT Calculations by Elzbieta Guziewicz, Sushma Mishra, Matteo Amati, Luca Gregoratti, Oksana Volnianska

Subjects: Get full text

Quantum mechanical study of the influence of noble metals on the process of reduction of uranium oxides by A.S. Vorob'ev, A.Y. Galashev, Yu P. Zaikov

Subjects: Get full text

Many-body expansion based machine learning models for octahedral transition metal complexes by Ralf Meyer, Daniel B K Chu, Heather J Kulik

Subjects: Get full text

Virtual screening of n-type organic semiconductors using exhaustive band structure calculations by Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui

Subjects: Get full text

Two-dimensional XMoSiP2/BP (X= S, Se) Heterostructures as Efficient Photocatalysts for Overall Water Splitting by Somayeh Gholami Rudi, Nayereh Ghobadi, Samaneh Soleimani-Amiri

Subjects: Get full text

Local control of S atoms on the Co-SACs for effective activation of PMS and degradation imidacloprid: Mechanism insights and toxicity evaluation by Zehua Wang, JiaoXue Yang, Guochun Lv, Xiaomin Sun, Hongjie Wang

Subjects: Get full text

Chemical, Spectral, Biological, and Toxicological Studies of Some Benzene Derivatives Used in Pharmaceuticals: In Silico Approach by Emranul Kabir, M R O Khan Noyon, Md Rabiul Alam, Mr. Nasiruddin, Sajia Islam, Mahima Akter, Monir Uzzaman

Subjects: Get full text

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling by Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown

Subjects: Get full text

Material Properties of n‐Type β‐Ga2O3 Epilayers with In Situ Doping Grown on Sapphire by Metalorganic Chemical Vapor Deposition by Fu‐Gow Tarntair, Chih‐Yang Huang, Siddharth Rana, Kun‐Lin Lin, Shao‐Hui Hsu, Yu‐Cheng Kao, Singh Jitendra Pratap, Yi‐Che Chen, Niall Tumilty, Po‐Liang Liu, Ray‐Hua Horng

Subjects: “…density functional theory…”
Get full text