Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin by Zhuang Miao, Zhipeng Li, Xing Teng, Han Wang, Yingying Zhou, Yixin Qiu, Changming Li, Chunyu Liu, Yong Tan

Subjects: “…density functional theory…”
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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

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Theoretical and Experimental Study of the Chemical Modification of Poly(epichlorohydrin) by Grafting Menthol by Ratiba Hadjadj Aoul, Abdelghani Adda, Fatima Zohra Sebba, Fathallah Bousta

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Scaling of Rotational Constants by Denis S. Tikhonov, Colin J. Sueyoshi, Wenhao Sun, Fan Xie, Maria Khon, Eva Gougoula, Jiayi Li, Freya Berggötz, Himanshi Singh, Christina M. Tonauer, Melanie Schnell

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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

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

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Design of Sulfur Resistant Cobalt Catalysts by Boron Promotion: Atomic Scale Insights by Ali Can Kızılkaya

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The Best DFT Functional Is the Ensemble of Functionals by Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral

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Quantum Chemical Determination of Molecular Dye Candidates for Non-Invasive Bioimaging by Remy R. Cron, Jordan South, Ryan C. Fortenberry

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Mechanistic investigation of CO2 hydrogenation to methanol on W-doped Cu surfaces by Hamideh Khodabandeh, Ali Nakhaei Pour, Ali Mohammadi

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

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Recent Advances in High-Entropy Ceramics: Synthesis Methods, Properties, and Emerging Applications by Piyush Chandra Verma, Sunil Kumar Tiwari, Ashish Saurabh, Abhinav Manoj

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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

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The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal by Da Wu, Dexin Liu, Minghua Shi, Jiaqiang Wang, Han Zhao, Yeliang Dong

Subjects: “…density functional theory…”
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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

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Semiconducting Characteristic of Antiferromagnetic Al4X3Mn (X = P, As and Sb) Compounds with Ab Initio Simulation Methods by Aytaç Erkişi, Buğra Yıldız

Subjects: “…density functional theory…”
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Vibrational Spectrum of Magnesium Monochalcogenide Nanoparticles by Nikos Aravantinos-Zafiris, Fotios I. Michos, Michail M. Sigalas

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Density Functional Theory Insights into Conduction Mechanisms in Perovskite-Type RCoO₃ Nanofibers for Future Resistive Random-Access Memory Applications by Quanli Hu, Hanqiong Luo, Chao Song, Yin Wang, Bin Yue, Jinghai Liu

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Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation by J. O. Morales-Ferreiro, Gerardo Silva-Oelker, Chandra Kumar, Carlos Zambra, Zeyu Liu, Donovan E. Diaz-Droguett, Diego Celentano

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The Effect of Spin-Orbit Interaction On Structural and Electronic Properties of ScIr2 by Huseyin Yasin Uzunok

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