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Benchmarking First-Principles Approaches for the Band Gap Prediction of Nanoporous Materials

• Authors : Jung-Hoon Lee; Sang-Hoon Lee; Young-Woo Son

Subjects: Biophysics; Medicine; Cancer

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Research Paper: Investigation of Topological Phase Transition of Nb_x Ta_(1-x) Sb (x=0,0.25,0.50,0.75,1) Alloys from Dirac Semimetal to Weyl Semimetal using First-principles Approaches

• Authors : Samira Sadat Nourizadeh; Aminollah Vaez

Subjects: topological materials; dirac semimetal; weyl semimetal

• Source: فیزیک کاربردی ایران, Vol 13, Iss 4, Pp 129-143 (2023)

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Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from Aerva persica (Burm.f.) Merr.: experimental and first-principles approaches.

• Authors : Imran, Muhammad¹ (AUTHOR) ; Irfan, Ahmad^1,2 (AUTHOR) ; Assiri, Mohammed A.¹ (AUTHOR)

• Source: Zeitschrift für Naturforschung B: A Journal of Chemical Sciences. Jan2021, Vol. 76 Issue 1, p71-78. 8p.

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

• Authors : Ahmad Irfan; Muhammad Imran; Abdullah G. Al-Sehemi

Subjects: Azole derivatives; Antioxidants; Density functional theory

• Source: Saudi Journal of Biological Sciences, Vol 28, Iss 12, Pp 7416-7421 (2021)

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Determination of mechanical and vibration properties of SiO001, SiO110, SiO111 nanowires using first principles approach.

• Authors : Al-Mufti, A. Wesam; Dhahi, Th. S.; Yousif Dafhalla, Alaa Kamal

Subjects: SILICON nanowires; POISSON'S ratio; VIBRATION (Mechanics)

• Source: International Journal of Nanoelectronics & Materials; Apr2025, Vol. 18 Issue 2, p170-178, 9p

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Identification of potential metal oxides for NO2 capture: A density functional theory study.

• Authors : Kang, Sung Gu; Seong, Yechan; Ryu, Keungarp

Subjects: DENSITY functional theory; AIR pollution; METALLIC oxides

• Source: Journal of the American Ceramic Society; Aug2022, Vol. 105 Issue 8, p5299-5308, 10p, 4 Diagrams, 3 Charts, 3 Graphs

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Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice

• Authors : Michele Re Fiorentin; Michele G. Bianchi; Magnus A. H. Christiansen ...

Subjects: computational method; density functional theory; electrochemical interface modeling

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Effects of insertion of an h-AlN monolayer spacer in Pt-WSe2-Pt field-effect transistors

• Authors : Ken-Ming Lin; Po-Jiun Chen; Chih-Piao Chuu

Subjects: Density functional theory; Non-equilibrium Green’s function; 2D field effect transistor

• Source: Scientific Reports, Vol 14, Iss 1, Pp 1-12 (2024)

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First Principles and Machine Learning-Based Analyses of Stability and Reactivity Trends for High-Entropy Alloy Catalysts

• Authors : Gaurav S Deshmukh

Subjects: Catalysis and mechanisms of reactions; Chemical engineering not elsewhere classified; Density Functional Theory

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Hydrogen, Oxygen, and Lead Adsorbates on Al 13 Co 4 (100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data

• Authors : Boulangeot, Nathan; Brix, Florian; Sur, Frédéric ...

Subjects: Adsorption; Density functional theory; Energy

• Source: ISSN: 1549-9618.

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