Works matching DE "DENSITY functional theory"

Results: 5000

First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy.

Published in:

Vietnam Journal of Chemistry, 2025, v. 63, n. 1, p. 101, doi. 10.1002/vjch.202400151

By:

Dahri, Soukaina;
Jabar, Abderrahim;
Bahmad, Lahoucine;
Drissi, Lalla Btissam;
Laamara, Rachid Ahl

Publication type:

Article

Crystal structure and photophysical properties of (κ2‐(N,O)‐5,7‐dichloro‐2‐methyl‐8‐quinolinolate)di(pentafluorophenyl)borane: Experiment and density functional theory calculations.

Published in:

Vietnam Journal of Chemistry, 2024, v. 62, n. 6, p. 838, doi. 10.1002/vjch.202300161

By:

Phuong, Nguyen Minh;
Huy, Nguyen Thac;
Nhi, Nguyen Thuy Huong;
Hai, Le Thi Hong;
Dung, Tran Ngoc;
Van Thong, Pham;
Xuyen, Nguyen Thi;
Van Hung, Hoang;
Mo, Nguyen Thi;
Hue, Nguyen Thi Minh

Publication type:

Article

Exploring the electronic structure of tetrathienylethene derivatives for OLED applications: A theoretical study.

Published in:

Vietnam Journal of Chemistry, 2024, v. 62, n. 6, p. 819, doi. 10.1002/vjch.202300145

By:

Dung, Tran Ngoc;
Van Trang, Nguyen;
Van Hue, Nguyen;
Chi, Le Khac Phuong;
Tung, Dang Thanh;
Chung, Tran Thi Le;
Dat, Ta Quang;
Hien, Nguyen;
Hue, Nguyen Thi Minh

Publication type:

Article

Oxidation of thiram fungicide by hydroxyl radicals in water: A theoretical study on reaction mechanism and kinetics.

Published in:

Vietnam Journal of Chemistry, 2024, v. 62, n. 4, p. 547, doi. 10.1002/vjch.202300330

By:

Truong, Dinh Hieu;
Ngo, Thi Chinh;
Nguyen, Thi Le Anh;
Nguyen, Thanh Tung;
Taamalli, Sonia;
El Bakali, Abderrahman;
Louis, Florent;
Dao, Duy Quang

Publication type:

Article

Synthesis and Structure of a Metal‐Rich Tetradecagallium Cluster with a Polyhedral Core.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 17, p. 1, doi. 10.1002/ejic.202400725

By:

Saxl, Tobias;
Scheid, Dominik;
Linti, Gerald

Publication type:

Article

Neopterin interactions with magic atom number coinage metal nanoclusters: A theoretical study.

Published in:

Pteridines, 2025, v. 36, n. 1, p. 1, doi. 10.1515/pteridines-2025-0051

By:

Buglak, Andrey A.

Publication type:

Article

Chloro-Iron and Cobalt Complexes with Functionalized Quadridentate Schiff-Base Salen Ligands: Synthesis, Characterization and DFT Calculations.

Published in:

Journal of the Chemical Society of Pakistan, 2025, v. 47, n. 3, p. 213

By:

Al-Sa'doni, Haitham H.;
Abu-Surrah, Adnan S.;
Abdel-Halim, Hamzeh M.;
Assaf, Khaleel I.

Publication type:

Article

Pyridoxine SERS sensing using small triangular-like silver nanoclusters.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 6, p. 1, doi. 10.1007/s00339-025-08618-4

By:

Munguía-Arvayo, R.;
Flores-López, N. S.;
Hernández-Martínez, A. R.;
Valenzuela-Martínez, H.;
Hurtado, R. Britto;
Navarro-Badilla, A.;
Mani-González, P. G.;
Leal-Perez, J. E.;
Acosta-González, Gilberto;
López-Vázquez, L. F.;
Arizpe-Chávez, H.;
Flores-Acosta, M.;
Cortez-Valadez, M.

Publication type:

Article

Deep learning molecular dynamics for large-scale insights into yttrium's structural, thermal and diffusion properties.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 6, p. 1, doi. 10.1007/s00339-025-08560-5

By:

Ma, Li;
Wang, Haowen;
Wu, Yongzhi;
Chen, Keyuan;
Zhang, Haoxiang;
Zhang, Xingkao;
Rong, Ju;
Sui, Yudong;
Yu, Xiaohua;
Feng, Jing

Publication type:

Article

Ab initio investigation of vertical strain and electric field effects on electronic and optical properties of GeO2/MoSi2N4 van der Waals heterostructure.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00970-x

By:

Abou El Hassan, Ahmed;
Eddekkar, Mohamed;
Benaadad, Merieme;
El Aissaoui, Fadoua;
Bghour, Mustapha;
Labrag, Abdelaziz;
El Ouaddi, Hassan;
Khenfouch, Mohammed

Publication type:

Article

Density functional theory study of phase stability and electronic properties for L12 X3Ru and XRu3 alloys.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00956-9

By:

Mnisi, B. O.;
Benecha, E. M.;
Tibane, M. M.

Publication type:

Article

Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00950-1

By:

Mumtaz, Umair;
Awais, Muhammad;
Inam, Hina;
Althobaiti, Ahmed;
Mohammad, Alshareef

Publication type:

Article

Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00949-8

By:

Hadji, Chikh Ali;
Arrar, Amina;
Ghaleb, Mohamed;
Zerrouki, Otmane;
Bendjilali, Hadjer

Publication type:

Article

Influence of biaxial strain on the optoelectronic properties of Se-doped monolayer MoTe2.

Published in:

European Physical Journal B: Condensed Matter, 2025, v. 98, n. 5, p. 1, doi. 10.1140/epjb/s10051-025-00932-3

By:

Wang, Jinghao;
Liu, Guili;
Yang, Xiaotong;
He, Jianlin;
Ma, Mengting;
Dai, Ying;
Tian, Zilian;
Zhang, Guoying

Publication type:

Article

Inactivation of antibiotic resistant E. coli and degradation of chlortetracycline in iron–carbon micro-electrolysis coupled with peroxydisulfate system.

Published in:

Research on Chemical Intermediates, 2025, v. 51, n. 7, p. 3977, doi. 10.1007/s11164-025-05620-6

By:

An, Lu;
Xiao, Pengfei

Publication type:

Article

Revealing electronic correlations in YNi2B2C using photoemission spectroscopy.

Published in:

Communications Physics, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42005-025-02180-4

By:

Pulkkinen, Aki;
Kremer, Geoffroy;
Strocov, Vladimir N.;
Weber, Frank;
Minár, Ján;
Monney, Claude

Publication type:

Article

Rational Design of Carbon‐Based Electrocatalysts for H2O2 Production by Machine Learning and Structural Engineering.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 23, p. 1, doi. 10.1002/aenm.202500953

By:

Ma, Rong;
Han, Gao‐Feng;
Li, Feng;
Bu, Yunfei

Publication type:

Article

Density Functional Theory, Molecular Docking Study, and In Vitro Antioxidant Activity of Cinnamic Acid Isolated From Piper betle Leaves.

Published in:

Biochemistry Research International, 2025, v. 2025, p. 1, doi. 10.1155/bri/1691257

By:

Tumilaar, Sefren Geiner;
Hardianto, Ari;
Dohi, Hirofumi;
Kurnia, Dikdik;
Khatra, Harleen

Publication type:

Article

Exceptionally High Nonlinear Optical Response in Two‐dimensional Type II Dirac Semimetal Nickel Di‐Telluride (NiTe2).

Published in:

Laser & Photonics Reviews, 2025, v. 19, n. 12, p. 1, doi. 10.1002/lpor.202400999

By:

Goswami, Saswata;
de Oliveira, Caique Campos;
Ipaves, Bruno;
Mahapatra, Preeti Lata;
Pal, Varinder;
Sarkar, Suman;
Autreto, Pedro A. S.;
Ray, Samit K.;
Tiwary, Chandra Sekhar

Publication type:

Article

Correction.

Published in:: 2025
Publication type:: Correction Notice

Design, crystallography, characterization, Hirshfeld surface analysis, and antimalarial evaluation of a zinc(II) complex with 4-acylhydrazone-5-pyrazolone: a combined DFT and experimental approach.

Published in:

Journal of Coordination Chemistry, 2025, v. 78, n. 11, p. 1249, doi. 10.1080/00958972.2025.2495099

By:

Sathvara, Jignesh P.;
Butcher, Ray J.;
Jadeja, Rajendrasinh N.

Publication type:

Article

Novel bi-elemental "nitrogen-rich" zinc compound—macrocyclic complex with dodecaazacyclododecatetraene-1,4,7,10: design using various versions of density functional theory.

Published in:

Journal of Coordination Chemistry, 2025, v. 78, n. 11, p. 1272, doi. 10.1080/00958972.2025.2495058

By:

Mikhailov, Oleg V.;
Chachkov, Denis V.

Publication type:

Article

Facile Synthesis of Polyorganosiloxanes via Photo‐Induced Anionic Ring‐Opening Polymerization Using a Latent Catalyst.

Published in:

Angewandte Chemie, 2025, v. 137, n. 25, p. 1, doi. 10.1002/ange.202503923

By:

Zhang, Wenxu;
Wang, Tian‐Tian;
Li, Shen;
Zhao, Chunhui;
Bian, Chao;
Zhou, Yin‐Ning;
Luo, Zheng‐Hong

Publication type:

Article

含 S^S 型配体的 Pt(Ⅱ) 配合物二聚体的磷光性质.

Published in:

Journal of China University of Petroleum, 2025, v. 49, n. 3, p. 232, doi. 10.3969/j.issn.1673-5005.2025.03.025

By:

周艳;
栾雪垠;
乔立歌;
张玉贞

Publication type:

Article

Eco-Friendly Fe3O4@MnO2 Catalysts: Efficient Degradation of Metformin and High Adaptability.

Published in:

Water, Air & Soil Pollution, 2025, v. 236, n. 7, p. 1, doi. 10.1007/s11270-025-08071-2

By:

Jiang, Yinying;
Yu, Jiang;
Huang, Zhi;
Yu, Jie;
Deng, Siwei;
Zhu, Weiwei;
Zeng, Zixin

Publication type:

Article

Removal of nitrothal-isopropyl and endosulfan from wastewater using modified coffee grounds by diethylenetriamine nanocomposites: adsorption kinetics and density functional theory study.

Published in:

Environmental Monitoring & Assessment, 2025, v. 197, n. 6, p. 1, doi. 10.1007/s10661-025-14113-3

By:

Tegegn, Dereje Fedasa;
Belachew, Habtamu Zewude

Publication type:

Article

Iodine, tellurium, and xenon inside fullerene: modeling of endohedral structures.

Published in:

European Physical Journal D (EPJ D), 2025, v. 79, n. 5, p. 1, doi. 10.1140/epjd/s10053-025-00958-3

By:

Bedrina, Marina E.;
Semenov, Sergey G.;
Suyasova, Marina V.;
Sedov, Victor P.;
Titov, Anatoly V.

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

SW-DDFT: Parallel Optimization of the Dynamical Density Functional Theory Algorithm Based on Sunway Bluelight II Supercomputer.

Published in:

Computers, Materials & Continua, 2025, v. 84, n. 1, p. 1417, doi. 10.32604/cmc.2025.063852

By:

Lv, Xiaoguang;
Liu, Tao;
Qin, Han;
Guo, Ying;
Pan, Jingshan;
Zhao, Dawei;
Wu, Xiaoming;
Yang, Meihong

Publication type:

Article

Machine learning on multiple topological materials datasets.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01687-2

By:

He, Yuqing;
De Breuck, Pierre-Paul;
Weng, Hongming;
Giantomassi, Matteo;
Rignanese, Gian-Marco

Publication type:

Article

A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01675-6

By:

Levi Hadari, Noam;
Caspary Toroker, Maytal

Publication type:

Article

Structural stability, optoelectronic properties and solar cell efficiency of the perovskites M2AgInBr6(M=K and Rb).

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 21, p. 1, doi. 10.1142/S0217979225501930

By:

Khan, Shah Rukh;
Mehmood, Shahid;
Ali, Zahid;
Ahmad, Iftikhar

Publication type:

Article

Anisotropic entropy-driven potential.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 21, p. 1, doi. 10.1142/S0217979225501905

By:

Zhou, Shiqi

Publication type:

Article

Understanding the role of nitrogen vacancies on the electronic and magnetic properties of 2D SiN nanosheets.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 20, p. 1, doi. 10.1142/S0217979225501796

By:

Kumavat, Trilokchand L.;
Somaiya, Radha N.;
Nekrasov, Kirill A.;
Sonvane, Yogesh

Publication type:

Article

Unveiling the multifunctional potential of K2YCuX6 (X=Cl,Br): Structural, mechanical and optical insights for renewable energy frontiers.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 19, p. 1, doi. 10.1142/S0217979225501747

By:

Khan, Junaid;
Dutta, Ashim;
Al-Muhimeed, Tahani I.;
Ahmad, Syed Haseeb Ali

Publication type:

Article

Impact of density fluctuations on solvent-induced interaction: A combined theoretical and simulation study.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 18, p. 1, doi. 10.1142/S0217979225501590

By:

Deng, Youer;
Zhou, Shiqi

Publication type:

Article

Effects of boron impurity on optical properties of zinc oxide nanosheets: A first-principles prediction.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2025, v. 39, n. 18, p. 1, doi. 10.1142/S0217979225501541

By:

Derikvandi, Zahra;
Dadsetani, Mehrdad

Publication type:

Article

Copper (II) Triflate/ Vitamin‐C Promoted Modified Morita–Baylis–Hillman Annulation: A Facile Route to Fluorescent Cyclopentene Derivatives.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 33, p. 1, doi. 10.1002/chem.202501040

By:

Azad, Sk Abulkalam;
Barik, Paritosh;
Samanta, Jayanta;
Sepay, Nayim;
Sebastian, Amal Tom;
Ghara, Sudipta;
Giri, Soumen;
Molla, Mijanur Rahaman;
Maiti, Debabrata;
Samanta, Shubhankar

Publication type:

Article

Synthesis of Terpenic Esters Using Natural Kaolinite Clay: Thermodynamic, Kinetic and Bioinformatics Studies.

Published in:

Flavour & Fragrance Journal, 2025, v. 40, n. 4, p. 711, doi. 10.1002/ffj.3868

By:

Larba, Seif Eddine;
Boukachabia, Mourad;
Zeror, Saoussen;
Bendjeffal, Hacene;
Bouaroudj, Tayeb

Publication type:

Article

A DFT Investigation of the Thermoelectric Properties of Ca-Doped Bi₂O₂ and Cu₂Se₂ Layers with Respect to the Thermoelectric Performance of BiCuSeO.

Published in:

Annales de Chimie Science des Matériaux, 2025, v. 49, n. 2, p. 195, doi. 10.18280/acsm.490210

By:

Mohammed, M. A.;
Hatem, Noor;
Hassan, Azzam D.;
Hassan, Nuha Hadi Jasim Al;
Almtori, Safaa A.S.;
Obayes, Zaid H.

Publication type:

Article

Synthesis and Electrochemical Investigations of a Binuclear [FeFe]‐Hydrogenase Mimic.

Published in:

ChemElectroChem, 2025, v. 12, n. 12, p. 1, doi. 10.1002/celc.202500050

By:

Callies, Benedikt;
Kuessner, Kai‐Thorben;
Stripp, Sven T.;
Kupfer, Stephan;
Köhler, Phil;
Görls, Helmar;
Siewert, Inke;
Weigand, Wolfgang

Publication type:

Article

High Crystalline MxSby (M═Fe, Co, and Ni) Nanocrystals Tuned by Antimony for Boosting Overall Water Splitting Catalysis.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 22, p. 1, doi. 10.1002/aenm.202405275

By:

Zhang, Yan;
Si, Jiwen;
Chen, Zihan;
Zhao, Longxin;
Qiu, Fagui;
Li, Wenqing;
Zhang, Wei;
Miao, Shiding

Publication type:

Article

A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01579-y

By:

Sweeney, Dean M.;
Tran, Bolton;
Goldsmith, Bryan R.

Publication type:

Article

Investigation of PBT-AP Interactions in PBT-Based Solid Propellants: A Combined Density Functional Theory and Molecular Dynamics Study.

Published in:

Polymers (20734360), 2025, v. 17, n. 11, p. 1492, doi. 10.3390/polym17111492

By:

Liu, Kun;
Cheng, Xinlu

Publication type:

Article

The Influential Mechanism of Absorbers and Active Metal on Microwave-Assisted Pyrolysis of Sargassum.

Published in:

Energies (19961073), 2025, v. 18, n. 11, p. 2723, doi. 10.3390/en18112723

By:

Chen, Kai;
Xu, Qing;
Zhang, Shenwei

Publication type:

Article

Electronic Correlations in Altermagnet MnTe in Hexagonal Crystal Structure.

Published in:

Materials (1996-1944), 2025, v. 18, n. 11, p. 2637, doi. 10.3390/ma18112637

By:

Chernov, Evgenii D.;
Lukoyanov, Alexey V.

Publication type:

Article

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms.

Published in:

Materials (1996-1944), 2025, v. 18, n. 11, p. 2498, doi. 10.3390/ma18112498

By:

Alomari, Noor;
Aparicio, Santiago;
Meyer, Paul;
Zeng, Yi;
Cui, Shuang;
Gutiérrez, Alberto;
Atilhan, Mert

Publication type:

Article

Photophysical Properties of a Chiral Iridium-Based Photosensitizer as an Efficient Photodynamic Therapy Agent: A Theoretical Investigation.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 11, p. 5062, doi. 10.3390/ijms26115062

By:

Spiegel, Maciej

Publication type:

Article

Vacancy Formation and Clustering Behavior in δ -MoN: A Systematic Density Functional Theory Study.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 11, p. 810, doi. 10.3390/nano15110810

By:

Yu, Jing;
Wang, Keda

Publication type:

Article

Combined Experimental and DFT Study of Alumina (α-Al 2 O 3 (0001))-Supported Fe Atoms in the Limit of a Single Atom.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 11, p. 804, doi. 10.3390/nano15110804

By:

Magkoev, Ramazan T.;
Men, Yong;
Behjatmanesh-Ardakani, Reza;
Elahifard, Mohammadreza;
Silaev, Ivan V.;
Bliev, Aleksandr P.;
Pukhaeva, Nelli E.;
Turiev, Anatolij M.;
Zaalishvili, Vladislav B.;
Takaev, Aleksandr A.;
Magkoev, Tamerlan T.;
Khekilaev, Ramazan A.;
Ashkhotov, Oleg G.

Publication type:

Article