Works matching DE "DENSITY functional theory"

Results: 5000

Tuning NIR Absorption and Emission of Diphenyl‐Dihydrophenazine‐Based Merocyanines with Ultra Narrow Band Gap.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 42, p. 1, doi. 10.1002/chem.202501864

By:

Teichmanová, Kateřina;
Luňák, Stanislav;
Pauk, Karel;
Střižík, Lukáš;
Růžičková, Zdeňka;
Mikysek, Tomáš;
Melánová, Klára;
Imramovský, Aleš;
Nagura, Kazuhiko

Publication type:

Article

Probing the Chemical Action of M–N4 Motif in Metal Phthalocyanine‐Based Redox Mediators in Li‐O2 Batteries.

Published in:

ChemSusChem, 2025, v. 18, n. 16, p. 1, doi. 10.1002/cssc.202501040

By:

Mandal, Subhankar;
Parida, Sanjukta;
Mishra, Sabyashachi;
Bhattacharyya, Aninda J.

Publication type:

Article

DFT Study of Halide‐Free Mechanism of the CO2 Cycloaddition onto Epoxide by [PW11O39{Zn(H2O)}]5−: Evidences for the Formation of Hydrogencarbonate Intermediates.

Published in:

ChemCatChem, 2025, v. 17, n. 15, p. 1, doi. 10.1002/cctc.202500312

By:

Ren, Jingjing;
Launay, Franck;
Villanneau, Richard;
Gérard, Hélène

Publication type:

Article

High-Tc 2D ambient BCS superconductors in hydrogenated transition-metal borides.

Published in:

NPJ 2D Materials & Applications, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41699-025-00590-0

By:

Seeyangnok, Jakkapat;
Pinsook, Udomsilp;
Ackland, Graeme J.

Publication type:

Article

IR-NMR multimodal computational spectra dataset for 177K patent-extracted organic molecules.

Published in:

Scientific Data, 2025, v. 12, n. 1, p. 1, doi. 10.1038/s41597-025-05729-8

By:

Zipoli, Federico;
Alberts, Marvin;
Laino, Teodoro

Publication type:

Article

Unveiling size-selective host-guest interaction of photoresponsive nanorings with carbon nanotubes and fullerenes.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-14535-6

By:

R., Saswathy;
Ali, Mohamad Akbar

Publication type:

Article

Application of chitosan/graphene and chitosan/graphene oxide composites for removal of Cu and Pb.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-13307-6

By:

El-Sheikh, Abdel Salam;
Abdelaziz, Nabil S.;
Amin, Khaled S.;
Elhaes, Hanan;
Ibrahim, Medhat A.

Publication type:

Article

Kinetic and mechanistic analyses of radical scavenging by 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid.

Published in:

Canadian Journal of Chemistry, 2025, v. 103, n. 8, p. 435, doi. 10.1139/cjc-2024-0211

By:

Ardjani, Taki Eddine Ahmed;
Alvarez-Idaboy, Juan Raul

Publication type:

Article

Heptafluorobutyronitrile (C4F7N), Hydrolysis, a Density Functional Theory (DFT) Investigation.

Published in:

CET Journal - Chemical Engineering Transactions, 2025, v. 117, p. 409, doi. 10.3303/CET25117069

By:

Arif, Muhammad Bilal;
Coquelet, Christophe;
Jacquier, Frank;
Adamo, Carlo;
Lacuve, Maxime;
Calvet, Rachel

Publication type:

Article

Exploring Oxazolidinone scaffolds for future antibiotics: synthesis and computational insights with DFT, docking, ADME and MD simulation.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00634-z

By:

Soni, Sanjay;
Patil, Khushbu;
Gavale, Sharad;
Pathan, Soyeb;
Yadav, Rasana;
Murumkar, Prashant R.;
Kadu, Rahul

Publication type:

Article

Unveiling the Impact of Short‐Range Order of Si─Si Dimer in 2D Si2Te3 from First‐Principles Calculations.

Published in:

Small Structures, 2025, v. 6, n. 8, p. 1, doi. 10.1002/sstr.202500048

By:

Lee, June Ho;
Kim, Jaeseon;
Park, Youngjun;
Shin, Yonghun;
Kim, Eun Ho;
Lee, Donghwa

Publication type:

Article

CTAB-modified Moroccan illite for sustainable removal of anionic and cationic dyes from simulated dye solutions: integrating experimental optimization and computational analysis.

Published in:

Environmental Science & Pollution Research, 2025, v. 32, n. 30, p. 18025, doi. 10.1007/s11356-025-36679-8

By:

EL Azizi, Amine;
Hamidallah, Konouz;
Chahid, Ayoub;
EL Harouachi, Hanane;
Maliki, Soundouss;
Elsenety, Mohamed;
Ahoudi, Dounia;
Loutou, Mohamed

Publication type:

Article

Development of some 1,2,3-triazole-based complexes incorporating hydroxy and acetamide groups: Synthesis, characterization, DFT calculation, and biological screening supported by molecular docking approach.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 7, p. 1, doi. 10.25259/AJC_162_2024

By:

Qasem, Hamza A.

Publication type:

Article

Assessment of antimycobacterial activity and DFT studies of green-mediated CdO-doped Ag nanoparticles using Diethyl phthalate enriched Sauropus androgynus leaf extract.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 7, p. 1, doi. 10.25259/AJC_242_2024

By:

James, J. Jeni;
Amalanathan, M.;
Kumar, N. Sheen;
Mary, M. Sony Michael;
Manoj, D. Shiney;
Sillanpää, Mika;
Al-Farra, Saleh;
Rani, S. Deepa;
Seema, A.

Publication type:

Article

New heterocyclic benzoxazole-pyrrolidin-2-one derivatives: Synthesis, biological assessment, DFT and docking investigations.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 6, p. 1, doi. 10.25259/AJC_183_2025

By:

Altamimi, Abdulmalik S. A.

Publication type:

Article

Exploring the electronic and pharmacological properties of 1,2,3-triazole derivatives: Synthesis, DFT modeling, and AKT1 binding affinity.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 5, p. 1, doi. 10.25259/AJC_32_2025

By:

Riadi, Yassine;
Geesi, Mohammed H.

Publication type:

Article

Sustainable synthesis of bivalent Ni2+, Co2+, and Cu2+ Schiff base complexes via ball milling as a green approach: A study of spectroscopic characterization, cyclic voltammetry, bioactivity, DFT analysis, SAR, drug likeness, and molecular docking

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 4, p. 1, doi. 10.25259/AJC_56_2025

By:

Abou-Melha, Khlood Saad A.

Publication type:

Article

Evaluating the anticorrosive properties of Camellia chrysantha flower extract on carbon steel in acidic solutions: A computational approach.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 2, p. 1, doi. 10.25259/AJC_38_2024

By:

Lgaz, Hassane;
Al-Qurashi, Ohoud S;
Wazzan, Nuha

Publication type:

Article

A Heterolayered Nanocomposite Compound of Molybdenum Disulfide with Cobalt Hydroxide: Structure and Photothermal Activity in the Near IR Range.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 7, p. 1412, doi. 10.1134/S002247662507008X

By:

Goloveshkin, A. S.;
Sheverdina, K. M.;
Naumkin, A. V.;
Golub, A. S.

Publication type:

Article

Ferrocene in Radical Coordination Polymerization of Vinyl Chloride: a DFT Study.

Published in:

Russian Journal of General Chemistry, 2025, v. 95, n. 7, p. 1736, doi. 10.1134/S107036322560184X

By:

Smirnov, A. V.;
Diniakhmetova, D. R.;
Kolesov, S. V.

Publication type:

Article

Magnetization switching by asymmetric topological surfaces.

Published in:

National Science Review, 2025, v. 12, n. 7, p. 1, doi. 10.1093/nsr/nwaf178

By:

Li, Zihan;
Pan, Sheng;
Liu, Shanshan;
Zhang, Yuda;
Li, Ang;
Ai, Linfeng;
Xie, Xiaoyi;
Cao, Xiangyu;
Jia, Zehao;
Han, Xiaodong;
Yu, Jiexiang;
Xiu, Faxian

Publication type:

Article

(Ba, Ca)TiO3 无铅压电陶瓷电学性能的第一性原理计算.

Published in:

Journal of Harbin University of Science & Technology, 2025, v. 30, n. 3, p. 141, doi. 10.15938/j.jhust.2025.03.016

By:

李彩霞;
王婉茹;
栾照辉;
姜威;
吴臣;
马晓轩;
李成龙;
计楠;
李天奇

Publication type:

Article

First principles modeling of plutonium complexation in nitric and hydrochloric acid solutions.

Published in:

Radiochimica Acta, 2025, v. 113, n. 8, p. 583, doi. 10.1515/ract-2024-0372

By:

Ryzhkov, Mikhail V.;
Enyashin, Andrei N.;
Delley, Bernard

Publication type:

Article

The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-13835-1

By:

Buganski, Ireneusz;
Vrtnik, Stanislav;
Strzalka, Radoslaw;
Luzar, Jože;
Wolny, Janusz;
Fujita, Nobuhisa

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

ELABORATION AND CHARACTERIZATION OF α-Fe2O3 THIN FILMS BY RADIO FREQUENCY SPUTTERING.

Published in:

Surface Review & Letters, 2025, v. 32, n. 10, p. 1, doi. 10.1142/S0218625X25300011

By:

EL AMRI, RANIA;
EL HAIMEUR, AMINE;
KHAAISSA, YASSINE;
EL MOUSSAOUI, HASSAN;
SLASSI, AMINE;
MAHFOUD, TARIK;
NOUNEH, KHALID

Publication type:

Article

锐钛矿 TiO2-x(101)表面硝酸根还原路径的第一性原理计算.

Published in:

Journal of Shanghai Jiao Tong University (1006-2467), 2025, v. 59, n. 7, p. 1050, doi. 10.16183/j.cnki.jsjtu.2023.456

By:

贺曦煜;
杨帆;
章俊良

Publication type:

Article

Rare Earth Single Atoms Steering Hydrogen Spillover Over Pd/WO3 Toward High‐Efficiency H2 Sensor at Near Room Temperature.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 29, p. 1, doi. 10.1002/aenm.202501365

By:

Wei, Zexin;
Song, Min;
Wang, Huanxin;
Zhang, Yonghui;
Zeng, Guang;
Kong, Min;
Gong, Feilong;
Liu, Jian;
Wei, Shizhong

Publication type:

Article

Discovery of Efficient Acidic Oxygen Evolution Electrocatalyst: High‐Throughput Computational Screening of MgIrRu Oxide.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 29, p. 1, doi. 10.1002/aenm.202405657

By:

Lun, Yongfeng;
Chen, Haixin;
Wang, Kun;
Song, Shuqin;
Wang, Yi

Publication type:

Article

Designing and synthesis of perovskite nanocrystals: a promising wide-spectrum solar light–responsive photocatalyst and lead ion sensor.

Published in:

Environmental Science & Pollution Research, 2025, v. 32, n. 28, p. 16861, doi. 10.1007/s11356-024-34243-4

By:

Ali, Nisar;
Ahmad, Shakeel;
Nawaz, Arif;
Khan, Manzoor;
Ullah, Aman;
Idrees, Muhammad;
Khan, Adnan;
Khan, Wilayat

Publication type:

Article

Electrochemical Allene C─H Functionalization via Carbanion Sampling.

Published in:

Angewandte Chemie, 2025, v. 137, n. 32, p. 1, doi. 10.1002/ange.202508369

By:

Feng, Jiayi;
Xia, Yuhang;
Shen, Mingyu;
Wang, Junwei;
Fan, Weigang;
Zhang, Sheng;
Li, Man‐Bo

Publication type:

Article

Contrasting Atomically Dispersed Metal Catalysts Supported on CeOx Nanoislands with Various Ligand Environments Including Chloride.

Published in:

Angewandte Chemie, 2025, v. 137, n. 32, p. 1, doi. 10.1002/ange.202507545

By:

Zhang, Nan;
Chen, Yizhen;
Li, Xu;
Pao, Chih‐Wen;
Zhao, Jiankang;
Gates, Bruce C.;
Zeng, Jie

Publication type:

Article

Synergistic Dual‐Interface Engineering in Perovskite Solar Cells via Chloramine Hydrochloride Molecular Bridges.

Published in:

Angewandte Chemie, 2025, v. 137, n. 32, p. 1, doi. 10.1002/ange.202507182

By:

Zhou, Feiyi;
Zhang, Xu;
Dai, Runze;
Guo, Qingyue;
Dong, Yi;
Meng, Fanxiang;
Wan, Jun;
Wang, Zeyu;
Lyu, Huajie;
Zheng, Chenghang;
He, Qingquan;
Wang, Rui;
Liu, Peng;
Pan, Jun;
Gao, Xiang

Publication type:

Article

Cooperative Ammonia Formation Catalyzed by Molybdenum and Samarium Complexes.

Published in:

Angewandte Chemie, 2025, v. 137, n. 32, p. 1, doi. 10.1002/ange.202507061

By:

Mitsumoto, Taichi;
Nakamura, Taiji;
Tanaka, Hiromasa;
Yoshizawa, Kazunari;
Nishibayashi, Yoshiaki

Publication type:

Article

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