Works matching DE "DENSITY functional theory"

Results: 5000

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

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

A First-Principles Tool to Discover New Pyrometallurgical Refining Options.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2021, v. 73, n. 10, p. 2900, doi. 10.1007/s11837-021-04807-7

By:

van Setten, Michiel J.;
Malfliet, Annelies;
Hautier, Geoffroy;
Blanpain, Bart

Publication type:

Article

Uncertainty Quantification in Atomistic Modeling of Metals and Its Effect on Mesoscale and Continuum Modeling: A Review.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2021, v. 73, n. 1, p. 149, doi. 10.1007/s11837-020-04436-6

By:

Gabriel, Joshua J.;
Paulson, Noah H.;
Duong, Thien C.;
Tavazza, Francesca;
Becker, Chandler A.;
Chaudhuri, Santanu;
Stan, Marius

Publication type:

Article

Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2020, v. 72, n. 12, p. 4346, doi. 10.1007/s11837-020-04385-0

By:

Chapman, James;
Ramprasad, Rampi

Publication type:

Article

Density Functional Theory Analysis of the Adsorption Behavior of C4 and Cl2 on the TiO2 (110) Surface.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2020, v. 72, n. 10, p. 3483, doi. 10.1007/s11837-020-04285-3

By:

Wen, Liangying;
Qin, Jie;
Zhao, Yan;
Shi, Shengyun;
Yang, Fan;
Zhang, Shengfu;
Yang, Zhongqing

Publication type:

Article

Modified Failure Mechanism of Silicon through Excess Electrons and Holes.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2020, v. 72, n. 9, p. 3160, doi. 10.1007/s11837-020-04180-x

By:

Shen, Yidi;
An, Qi

Publication type:

Article

Preparation by Ball Milling–Thermal Decomposition Method and Characterization of Reduced Graphene Oxide Decorated with Ni Nanoparticles.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2019, v. 71, n. 12, p. 4264, doi. 10.1007/s11837-019-03527-3

By:

Huo, Fupeng;
Zhang, Keke;
Zhang, Meng;
Wang, Huigai

Publication type:

Article

Effect of Nickel Doping on Adsorption of SF6 Decomposition Products over MoS2 Surface.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2019, v. 71, n. 11, p. 3971, doi. 10.1007/s11837-019-03586-6

By:

Gui, Yingang;
Sun, Hao;
Wei, Huangli;
Duan, Shukai;
Tang, Chao;
Zhang, Xiaoxing

Publication type:

Article

Deformation and Failure Mechanics of Boron Carbide–Titanium Diboride Composites at Multiple Scales.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2019, v. 71, n. 8, p. 2567, doi. 10.1007/s11837-019-03548-y

By:

Clayton, J. D.;
Rubink, W. S.;
Ageh, V.;
Choudhuri, D.;
Chen, R. Recuero;
Du, J.;
Scharf, T. W.

Publication type:

Article

Understanding the Thermodynamics and Crystal Structure of Complex Fe Containing Intermetallic Phases Formed on Solidification of Aluminium Alloys.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2019, v. 71, n. 5, p. 1731, doi. 10.1007/s11837-019-03380-4

By:

Dinsdale, Alan;
Fang, Changming;
Que, Zhongping;
Fan, Zhongyun

Publication type:

Article

Sequential Infiltration Synthesis of Al2O3 in Polyethersulfone Membranes.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2019, v. 71, n. 1, p. 212, doi. 10.1007/s11837-018-3142-3

By:

Waldman, Ruben Z.;
Choudhury, Devika;
Mandia, David J.;
Elam, Jeffrey W.;
Nealey, Paul F.;
Martinson, Alex B. F.;
Darling, Seth B.

Publication type:

Article

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2018, v. 70, n. 10, p. 2298, doi. 10.1007/s11837-018-3079-6

By:

Allison, J. E.;
Andrews, W. B.;
Berman, T.;
DeWitt, S.;
Githens, A.;
Huang, Z.;
Jones, J. W.;
Luce, J.;
Marquis, E. A.;
Misra, A.;
Montiel, D.;
Murphy, A. D.;
Puchala, B.;
Qi, L.;
Thornton, K.;
Weymouth, T.;
Yang, C.;
Solomon, E. L. S.;
Aagesen, L. K.;
Adams, J. F.

Publication type:

Article

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2018, v. 70, n. 7, p. 1074, doi. 10.1007/s11837-018-2851-y

By:

Frawley, Keara G.;
Sypek, John T.;
Vijayan, Sriram;
Aindow, Mark;
Lee, Seok-Woo;
Bakst, Ian;
Weinberger, Christopher R.;
Canfield, Paul C.

Publication type:

Article

Experimental and DFT Study of Structural and Optical Properties of Kesterite-Type CuZnSnS Compound for Solar Cell Applications.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2017, v. 69, n. 12, p. 2492, doi. 10.1007/s11837-017-2556-7

By:

Chaouche, M.;
Benslim, N.;
Hamdani, K.;
Benabdeslem, M.;
Bechiri, L.;
Boujnah, M.;
El Kenz, A.;
Benyoussef, A.;
El Yadari, M.

Publication type:

Article

Mesoscale Evaluation of Titanium Silicide Monolayer as a Cathode Host Material in Lithium-Sulfur Batteries.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2017, v. 69, n. 9, p. 1532, doi. 10.1007/s11837-017-2414-7

By:

Liu, Zhixiao;
Mukherjee, Partha;
Balbuena, Perla

Publication type:

Article

Understanding the Atomic-Level Chemistry and Structure of Oxide Deposits on Fuel Rods in Light Water Nuclear Reactors Using First Principles Methods.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2016, v. 68, n. 11, p. 2912, doi. 10.1007/s11837-016-2102-z

By:

Rak, Zs.;
O'Brien, C.;
Brenner, D.;
Andersson, D.;
Stanek, C.

Publication type:

Article

Thermoelectric Properties of Pristine and Doped Graphene Nanosheets and Graphene Nanoribbons: Part I.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2016, v. 68, n. 6, p. 1653, doi. 10.1007/s11837-016-1871-8

By:

Muley, Sarang;
Ravindra, N.

Publication type:

Article

Ab Initio Calculations of Electronic Properties of Vanadium Oxides.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2015, v. 67, n. 12, p. 3022, doi. 10.1007/s11837-015-1625-z

By:

Lamsal, Chiranjivi;
Ravindra, N.

Publication type:

Article

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2015, v. 67, n. 10, p. 2433, doi. 10.1007/s11837-015-1555-9

By:

Wang, William;
Shang, Shun;
Wang, Yi;
Kim, Hongyeun;
Darling, Kristopher;
Kecskes, Laszlo;
Mathaudhu, Suveen;
Hui, Xi;
Liu, Zi-Kui

Publication type:

Article

Overview: Age-Hardenable Microalloying in Magnesium.

Published in:

2015

By:

Saal, James;
Orlov, Dmitry

Publication type:

Editorial

Modeling of Magnetic Materials.

Published in:

2014

By:

Woodcock, T.

Publication type:

Editorial

Density Functional Theory-Based Database Development and CALPHAD Automation.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2013, v. 65, n. 11, p. 1533, doi. 10.1007/s11837-013-0751-8

By:

Wang, Yi;
Shang, Shunli;
Chen, Long-Qing;
Liu, Zi-Kui

Publication type:

Article

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD).

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2013, v. 65, n. 11, p. 1501, doi. 10.1007/s11837-013-0755-4

By:

Saal, James;
Kirklin, Scott;
Aykol, Muratahan;
Meredig, Bryce;
Wolverton, C.

Publication type:

Article

Interaction of Phase Transformation and Magnetic Properties of Heusler Alloys: A Density Functional Theory Study.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2013, v. 65, n. 11, p. 1540, doi. 10.1007/s11837-013-0757-2

By:

Entel, Peter;
Gruner, Markus;
Comtesse, Denis;
Wuttig, Manfred

Publication type:

Article