Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study by Motaghi Fatemeh, Mohammadi-Manesh Hossein

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Visualizing lone pairs and quantifying their bonding in solids with tight-binding Wannier models from first principles by Emily G Ward, Alexandru B Georgescu

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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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Photocatalytic properties of SrTiO₃ – Impact of (Co-)doping with Sc, Cr, Co, Ir and La by Azeem Ghulam Nabi, Maryam Hayat, Shahbaz Khan, Salman Nazir, Akhtar Hussain, Aman-ur-Rehman, Gregory A. Chass, Devis Di Tommaso

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Revealing the different metallurgical resistance of pristine and defective graphene to titanium by studying the wetting behavior of Ag-Cu-Ti eutectic alloy at a moderate temperatur... by Mengying Yang, Hassaan Ahmad Butt, Yangju Feng, Dmitry Krasnikov, Yucheng Lei, Albert G. Nasibulin, Yaotian Yan, Junlei Qi, Zeyu Wang

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Applications of density functional theory and machine learning in nanomaterials: A review by Nangamso Nathaniel Nyangiwe

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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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Exploring Quantum Capacitance and Adsorption Energy of Alkali Metal on NiO Using First‐Principles DFT Calculations by Sandesh V. Gaikwad, Pushpinder G. Bhatia, Digambar M. Sapkal, Deepak P. Dubal, Gaurav M. Lohar

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Cluster：Theoretical Study on the Paramagnetic Properties of Cluster CrPS4 by LIU Li′e, FANG Zhigang, HOU Qianqian, L Mengna, ZHENG Xinxi, WANG Qian

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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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In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosph... by Ene F. Otoh, Michael O. Odey, Osinde I. Martin, Daniel C. Agurokpon

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Adsorption and molecular transformation mechanisms of mercury sulfide on mackinawite surfaces: A DFT-D3 study by Fayang Guo, Yi Zhang, Yuxiang Mao, Yinchuan Li, Shunlin Tang, Mingshi Wang, Mingfei Xing, Fengcheng Jiang, Qiaoyun Huang, Xingmin Rong

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Structural, optoelectronic, mechanical and thermodynamic properties of AgMgX3(X= Cl, Br): A first principles study by Md Ashikur Rahman, Md Jobayer Hassan, Jerin Haider, Md Meskat Ali, Md Mahmudul Hasan, Md Alamgir Badsha

Subjects: “…Density functional theory…”
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Venlafaxine Interaction with Fullerene (C20): DFT Studies by Mohammad Reza Jalali Sarvestani

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Computational and experimental evaluation of the corrosion inhibition of magnesium in the presence of acids/Esters in saline solutions by Alexander I. Ikeuba, Lubem Aondoakaa, William Azogor, Chigoziri N. Njoku, Brian E. Usibe, Obinna Echem

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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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Accelerated predictions of the sublimation enthalpy of organic materials with machine learning by Yifan Liu, Huan Tran, Chaofan Huang, Beatriz G. delRio, V. Roshan Joseph, Mark Losego, Rampi Ramprasad

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Exploration of the effect of ultrasound treatment on starch-theanine-EGCG complexes based on multi-scale structure and prediction of the interaction by density functional theory ca... by Zongwei Hao, Huijun Sun, Xinran Liu, Yixuan Xu, Jiameng Wang, Hui Xu, Zhongyun Zhao, Zongjun Wu, Mingming Zheng, Yibin Zhou, Zhenyu Yu

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The regulation on molecular properties of trans-cinnamaldehyde (trans-3-phenylprop-2-enaldehyde) by external physical electric field by Xiong Li, Mingyue Xia, Chenjun Hu, Ruxian Zhu, Zhizhen Zhao, Renli Xu, Gang Li, Jiadong Xie, Tao Yang

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