Works matching DE "DENSITY functional theory"

Results: 5000

Observation of the anomalous Nernst effect in altermagnetic candidate Mn5Si3.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-62331-7

By:

Badura, Antonín;
Campos, Warlley H.;
Bharadwaj, Venkata K.;
Kounta, Ismaïla;
Michez, Lisa;
Petit, Matthieu;
Rial, Javier;
Leiviskä, Miina;
Baltz, Vincent;
Krizek, Filip;
Kriegner, Dominik;
Železný, Jakub;
Zemen, Jan;
Telkamp, Sjoerd;
Sailler, Sebastian;
Lammel, Michaela;
Jaeschke-Ubiergo, Rodrigo;
Hellenes, Anna Birk;
González-Hernández, Rafael;
Sinova, Jairo

Publication type:

Article

Chloride Selective, Nonprotonophoric Ion Transport with Macrocyclic Halogen Bonding Anionophores.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 43, p. 1, doi. 10.1002/chem.202502033

By:

Flerin, Martin;
Duarte, Fernanda;
Langton, Matthew J.

Publication type:

Article

DFT and hirshfeld surface analysis of the structural, vibrational, and electronic properties of noncentrosymmetric quaternary molybdenum oxides RTeMoO6 (R = Cd, Zn, Mg).

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 7, p. 1, doi. 10.1007/s11082-025-08329-3

By:

Qashou, Saleem I.;
Khattari, Z. Y.

Publication type:

Article

High-efficiency bi-layer solar cell design using CsPbI3 and CsSnI3: insights from DFT analysis and SCAPS-1D modelling.

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 7, p. 1, doi. 10.1007/s11082-025-08320-y

By:

Gourav;
Sk, Mukaddar;
Islam, M. T.;
Ibrar;
Saifi, Safiya;
Pandey, Anurag

Publication type:

Article

Pressure-induced physical properties of non-toxic lead free halide double perovskites M2NaGaCl6(M=K,Rb) for optoelectronic applications.

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 7, p. 1, doi. 10.1007/s11082-025-08299-6

By:

Afsuddin, Md.;
Hasan, Md. Mehedi;
Ali, Md. Lokman

Publication type:

Article

Exploring the structural, magnetic, optoelectronic, and transport characteristics of K2XMoCl6 (X = Ag, Li).

Published in:

Optical & Quantum Electronics, 2025, v. 57, n. 7, p. 1, doi. 10.1007/s11082-025-08286-x

By:

Gilani, Amina;
Yaseen, Muhammad;
Aldaghfag, Shatha A.;
Kazim, Muhammad Zafarullah;
Ishfaq, Mudassir;
Nasarullah;
Boukhris, Imed;
Kebaili, Imen

Publication type:

Article

First-principles investigation on the atomic-level mechanism of acetic acid corrosion on carbon steel.

Published in:

NPJ Materials Degradation, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41529-025-00643-1

By:

Wang, Liyan;
Xie, Fei;
Wang, Dan;
Sun, Dongxu;
Wu, Ming

Publication type:

Article

Machine learning orbital-free density functional theory resolves shell effects in deformed nuclei.

Published in:

Communications Physics, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42005-025-02234-7

By:

Wu, X. H.;
Ren, Z. X.;
Zhao, P. W.

Publication type:

Article

Momentum-locked spin between topological and defect states in 1D patterns on bilayer graphene.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12215-z

By:

Guerrero-Avilés, R.;
Ayuela, A.;
Chico, Leonor;
Jaskólski, W.;
Pelc, M.

Publication type:

Article

QSAR study and theoretical investigation on the lethality of halogenated aliphatic hydrocarbons toward <i.

Published in:

AIMS Environmental Science, 2025, v. 12, n. 3, p. 1, doi. 10.3934/environsci.2025019

By:

Al-Fahemi, Jabir H.;
Aljiffrey, Faten A.;
Gad, Elshafie A. M.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Simulation and Experimental Study of Ag/Ni Contact Materials.

Published in:

IEEJ Transactions on Electrical & Electronic Engineering, 2025, v. 20, n. 9, p. 1339, doi. 10.1002/tee.70012

By:

Ying, Zhang;
Jingqin, Wang

Publication type:

Article

DPmoire: a tool for constructing accurate machine learning force fields in moiré systems.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01740-0

By:

Liu, Jiaxuan;
Fang, Zhong;
Weng, Hongming;
Wu, Quansheng

Publication type:

Article

DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12817-7

By:

Akhtar, Kaynat;
Sarfaraz, Sehrish;
Yar, Muhammad;
Hamid, Malai Haniti Sheikh Abdul;
Sheikh, Nadeem S.;
Ayub, Khurshid

Publication type:

Article

Momentum-locked spin between topological and defect states in 1D patterns on bilayer graphene.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12215-z

By:

Guerrero-Avilés, R.;
Ayuela, A.;
Chico, Leonor;
Jaskólski, W.;
Pelc, M.

Publication type:

Article

Spirobifluorenyl Phosphonic‐Based Ionic HOFs: Regulation Proton Transport and Single Crystal Superprotonic Conductivity.

Published in:

Chinese Journal of Chemistry, 2025, v. 43, n. 17, p. 2129, doi. 10.1002/cjoc.70082

By:

Cao, Xiao‐Jie;
Cao, Li‐Hui;
Chen, Xu‐Yong;
Qi, Simeng;
Zhou, Bin;
Hou, Xiao‐Ying

Publication type:

Article

Optoelectronic structure and magnetic properties of the low-dimensional antiferromagnetic halide Cs2CoX4 (X = Cl, Br, I): A first-principles study.

Published in:

Modern Physics Letters B, 2025, v. 39, n. 33, p. 1, doi. 10.1142/S0217984925502070

By:

Nadeem, Danish;
Haq, Izaz Ul;
Ali, Akbar;
Abdelkader, Atef;
Ismail, Abd Haj;
AL-Hoshani, Nawal;
Alomar, Muneerah;
Khan, Imad

Publication type:

Article

Electrochemical performance of a novel 1-(benzo[d]thiazol-2-yl)-3-methylguanidine as effective corrosion inhibitor for carbon steel in 1 M hydrochloric acid.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12838-2

By:

Abdel-karim, Amal M.;
Azzam, Rasha A.;
Shehata, Omnia El-Said;
adly, Mohamed A.;
El-Shamy, Omnia A. A.;
El mahdy, Gamal A.

Publication type:

Article

Synthesis and in silico studies of new thiophene-isoquinolinone hybrids as potential larvicides against Culex pipiens.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-13063-7

By:

Kamal, Mahmoud;
Hekal, Mohamed H.;
El-Azm, Fatma S. M. Abu;
Hosni, Eslam M.;
Ali, Yasmeen M.;
Yahya Abdullah Alzahrani, Abdullah;
Rafat, El-Hady

Publication type:

Article

Large Asymmetric Spin‐Scattering at Ferromagnet/Nonmagnetic Interfaces Predicted From First‐Principles Methods.

Published in:

Surface & Interface Analysis: SIA, 2025, v. 57, n. 9, p. 671, doi. 10.1002/sia.70000

By:

Escaño, Mary Clare;
Nguyen, Tien Quang

Publication type:

Article

Vapor Phase Installation of CpCo(CO)2 in MOF‐808.

Published in:

Advanced Materials Interfaces, 2025, v. 12, n. 14, p. 1, doi. 10.1002/admi.202500079

By:

Kunene, Thabiso;
Vizuet, Juan Pablo;
Klenk, Matthew;
Zapol, Peter;
Glusac, Ksenija;
Martinson, Alex B. F.

Publication type:

Article

Investigation into the Influence of Alkyl Thioureas with Varying Steric Hindrance on the Tensile Strength of Electrolytic Copper Foil.

Published in:

Advanced Materials Interfaces, 2025, v. 12, n. 14, p. 1, doi. 10.1002/admi.202500164

By:

Chen, Mingwei;
Hu, Xing;
Huang, Jian;
Wu, Dongmei;
Shi, Chen;
Song, Ning;
Tan, Yuhui;
Liu, Chao;
Tang, Yunzhi

Publication type:

Article

Mechanical behavior of porous silicon: Ab initio and nanoindentation study.

Published in:

Materials Science & Technology, 2025, v. 41, n. 13, p. 975, doi. 10.1177/02670836251316450

By:

Bouchendouka, S.;
Lachenani, H.;
Belaroussi, Y.;
Ali-Messaoud, A.;
Maafri, D.;
Zatout, B.;
Gabouze, N.

Publication type:

Article

Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study.

Published in:

Journal of the Serbian Chemical Society, 2025, v. 90, n. 5, p. 609, doi. 10.2298/JSC240810011M

By:

MOTAGHI, FATEMEH;
MOHAMMADI-MANESH, HOSSEIN

Publication type:

Article

Preparing an Eremophilanoid from Cacalia Species and Assigning its Absolute Configuration.

Published in:

Natural Product Communications, 2025, v. 20, n. 6, p. 1, doi. 10.1177/1934578X251353303

By:

González-Morales, Brenda Lucía;
Fuentes-Figueroa, Miguel Ángel;
Burgueño-Tapia, Eleuterio

Publication type:

Article

Exploring the reactivity of high-valent copper species with emerging contaminants using predictive QSAR modelling.

Published in:

Environmental Technology, 2025, v. 46, n. 20, p. 4135, doi. 10.1080/09593330.2025.2485363

By:

Zhao, Tao;
Xu, Minghao;
Yang, Xuerui;
Chovelon, Jean-Marc;
Zhou, Lei

Publication type:

Article

FIRST PRINCIPLES STUDY OF STRUCTURAL STABILITY, ELECTRONIC AND MECHANICAL PROPERTIES OF LITHIUM DOPED CALCIUM HYDRIDES AS SUPERCONDUCTORS.

Published in:

Science World Journal, 2025, v. 20, n. 1, p. 9, doi. 10.4314/swj.v20i1.2

By:

Danlami, Abdullahi;
Abdu, Sadiq Garba;
Shuaibu, Alhassan;
Magaji, Ismail

Publication type:

Article

In Silico Exploration of Isoxazole Derivatives of Usnic Acid: Novel Therapeutic Prospects Against α-Amylase for Diabetes Treatment.

Published in:

Cell Biochemistry & Biophysics, 2024, v. 82, n. 4, p. 3351, doi. 10.1007/s12013-024-01419-1

By:

Roney, Miah;
Issahaku, Abdul Rashid;
Huq, A. K. M. Moyeenul;
Sapari, Suhaila;
Abdul Razak, Fazira Ilyana;
Wilhelm, Anke;
Zamri, Normaiza Binti;
Sharmin, Sabrina;
Islam, Md. Rabiul;
Mohd Aluwi, Mohd Fadhlizil Fasihi

Publication type:

Article

Quantum Chemical Calculations and Statistical Analysis: Structural Cytotoxicity Relationships of some Synthesized 2-thiophen-naphtho(benzo)oxazinone Derivatives.

Published in:

Cell Biochemistry & Biophysics, 2018, v. 76, n. 3, p. 377, doi. 10.1007/s12013-018-0848-3

By:

Alshammari, Mohammed B.;
Geesi, Mohammed H.;
Anouar, El Hassane;
Al-Salahi, Rashad;
Alharthi, Abdulrahman I.;
Elnakady, Yasser;
Marzouk, Mohamed

Publication type:

Article

Conformational Preferences of Modified Nucleoside N(4)-Acetylcytidine, acC Occur at 'Wobble' 34th Position in the Anticodon Loop of tRNA.

Published in:

Cell Biochemistry & Biophysics, 2013, v. 66, n. 3, p. 797, doi. 10.1007/s12013-013-9525-8

By:

Kumbhar, Bajarang;
Kamble, Asmita;
Sonawane, Kailas

Publication type:

Article

Oxygen Adsorption and Diffusion on Rare-Earth-Doped Zr (0001) Surfaces: A First-Principles Study.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2025, v. 77, n. 7, p. 5766, doi. 10.1007/s11837-025-07392-1

By:

Liu, Xueying;
Pan, Taijun;
Yang, Guo;
Han, Xingbo;
Lv, Lijun;
Shen, Hao;
Yang, Shuang;
Liu, Wei;
Wu, Shengwei;
Chu, Xinxin

Publication type:

Article

Studies on the Coordination Behavior and Stability of Fluorine–Cerium Complex Ions in Sulfuric Acid Solution System: Studies on the Coordination Behavior and Stability of Fluorine–Cerium Complex Ions in Sulfuric Acid Solution System: Lai, Lan, Huang, Liu, Yang, Nie, and Zhang

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2025, v. 77, n. 5, p. 3187, doi. 10.1007/s11837-024-07060-w

By:

Lai, Pengfei;
Lan, Qiaofa;
Huang, Long;
Liu, Shuaifeng;
Yang, Youming;
Nie, Huaping;
Zhang, Xiaolin

Publication type:

Article

Theoretical Predictions for Elastic, Mechanical, Anisotropic, Electronic, and Optical Profiles of Wurtzite CdS, CdSe, and CdTe: Theoretical Predictions for Elastic, Mechanical, Anisotropic, Electronic, and Optical Profiles of Wurtzite CdS, CdSe, and CdTe: E. Güler, Ş. Uğur, M. Güler, and G. Uğur

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2025, v. 77, n. 5, p. 3472, doi. 10.1007/s11837-024-06923-6

By:

Güler, E.;
Uğur, Ş.;
Güler, M.;
Uğur, G.

Publication type:

Article

Exploring Mechanism of H2 Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation: Exploring Mechanism of H2 Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation: J. Zhang, Peng, T. Zhang, and Luo

Published in:

2025

By:

Zhang, Jianzhi;
Peng, Zhiwei;
Zhang, Tong;
Luo, Guanwen

Publication type:

Literature Review

Machine Learning-Driven Identification of Favorable Dopants for Activating Non-basal <c + a> Slip in Mg Alloys.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 10, p. 5768, doi. 10.1007/s11837-024-06728-7

By:

Shen, Yidi;
Huang, Yufeng;
An, Qi

Publication type:

Article

Interface Structure of Ag/In2O3 Composite Material Studied with First Principles Calculations.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 9, p. 5418, doi. 10.1007/s11837-024-06755-4

By:

Xu, Yunhui;
Li, Jintao;
Teng, Wensong;
Zhou, Xiaolong

Publication type:

Article

Research on the Low-Temperature Chemical Activation and Surface Modification Mechanism of Mg40Ca1.09Si6.33(CO3)2.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 9, p. 5314, doi. 10.1007/s11837-024-06709-w

By:

Wang, Guosheng;
Sun, Yuchen

Publication type:

Article

Science Mapping Analysis of Density Functional Theory (DFT) for Material Design: A Review.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 8, p. 4629, doi. 10.1007/s11837-024-06644-w

By:

Heryanto, Heryanto;
Ardiansyah, Ardiansyah;
Rahmat, Roni;
Tahir, Dahlang

Publication type:

Article

A Phenomenological Model for Interstitial Hydrogen Absorption in Niobium.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 6, p. 3128, doi. 10.1007/s11837-024-06516-3

By:

Ramachandran, Arvind;
Zhuang, Houlong;
Lackner, Klaus S.

Publication type:

Article

Density Functional Theory Calculations of MXene Effect on Interfacial Strengths in Thermal Barrier Coating.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 3, p. 1746, doi. 10.1007/s11837-023-06360-x

By:

Dube, Tejesh;
Zhang, Jing

Publication type:

Article

Mechanical and Li Diffusion Properties of Interface Systems in the Solid Electrolyte Interphase.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, v. 76, n. 3, p. 1153, doi. 10.1007/s11837-023-06272-w

By:

Wang, Yunxiang;
Hong, Jiawang;
Hao, Feng

Publication type:

Article

A Rational Design of Alkali Metal-Doped Germanium Carbide Nanoclusters for High Nonlinear Optical Response and Ultraviolet Transparency.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, v. 75, n. 12, p. 5893, doi. 10.1007/s11837-023-06186-7

By:

Yaqoob, Junaid;
Tabasssum, Sobia;
Mahmood, Tariq;
Ayub, Khurshid;
Khan, Asim Laeeq;
Yasin, Muhammad;
Nawaz, R.;
Gilani, Mazhar Amjad

Publication type:

Article

Theoretical Study of the Dissolution Mechanism at the FeCr2O4-Slag Interface: Density Functional Theory and Molecular Dynamics Simulations.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, v. 75, n. 5, p. 1460, doi. 10.1007/s11837-022-05658-6

By:

He, Xiaobo;
Xiao, Yiyu;
Wang, Lijun;
Liu, Shiyuan;
Chou, Kuochih

Publication type:

Article

Electronic and Transport Properties of Covalent Functionalized Monolayer MoS2 by Ferrocene Derivatives.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2023, v. 75, n. 3, p. 603, doi. 10.1007/s11837-022-05494-8

By:

Li, Danting;
Zhang, Guiling;
Hu, Yangyang;
Shang, Yan

Publication type:

Article

Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr1−xYxO3−δ (x ≤ 0.1) Guided by Density Functional Theory Modeling.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 12, p. 4506, doi. 10.1007/s11837-022-05554-z

By:

Lee, Yueh-Lin;
Duan, Yuhua;
Sorescu, Dan C.;
Saidi, Wissam A.;
Morgan, Dane;
Thomas, Kalapos;
Epting, William K.;
Hackett, Gregory;
Abernathy, Harry

Publication type:

Article

Machine Learning Interatomic Potential for High-Throughput Screening of High-Entropy Alloys.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 8, p. 2908, doi. 10.1007/s11837-022-05306-z

By:

Pandey, Anup;
Gigax, Jonathan;
Pokharel, Reeju

Publication type:

Article

Combined Experimental and Computational Study of Molybdenum and Niobium for Nuclear Sensor Application.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 7, p. 2676, doi. 10.1007/s11837-022-05317-w

By:

Sikorski, Ember L.;
Skifton, Richard S.;
Li, Lan

Publication type:

Article

Periodic DFT Study on the Adsorption and Deoxygenation Process of NH3 on V2O5 (001) Surface.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 5, p. 1870, doi. 10.1007/s11837-022-05256-6

By:

Liu, Yongjie;
Hu, Qingqing;
Ma, Donglai;
Liu, Xuyang;
You, Zhixiong;
Qiu, Guibao;
Lv, Xuewei

Publication type:

Article

Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 4, p. 1423, doi. 10.1007/s11837-022-05175-6

By:

Shimanek, John D.;
Qin, Shipin;
Shang, Shun-Li;
Liu, Zi-Kui;
Beese, Allison M.

Publication type:

Article

Inverse Materials Design of Doping Strategies with AI, Thermodynamics, and Density Functional Theory.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 2, p. 405, doi. 10.1007/s11837-021-05087-x

By:

Baker, Jonathon N.;
Irving, Douglas L.

Publication type:

Article

Dislocation-Limited Thermal Conductivity in LiF: Revisiting Perturbative Models.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 2, p. 547, doi. 10.1007/s11837-021-05061-7

By:

Lindsay, L.;
Hanus, R.;
Polanco, C. A.

Publication type:

Article