Works about DENSITY functional theory

Results: 5000

Development and Characterization of Pyrolyzed Sodium Alginate–Montmorillonite Composite for Efficient Adsorption of Emerging Pharmaceuticals: Experimental and Theoretical Insights.

Published in:

Ceramics (2571-6131), 2025, v. 8, n. 2, p. 60, doi. 10.3390/ceramics8020060

By:

Allaoui, Ibrahim;
Et-Tanteny, Rachid;
Barhdadi, Imane;
Elmourabit, Mohammad;
Arfoy, Brahim;
Draoui, Youssef;
Hadri, Mohamed;
Draoui, Khalid

Publication type:

Article

Molecularly Imprinted Polymer-Supported Ceramic Catalysts for Environmental Applications: A Comprehensive Review.

Published in:

Ceramics (2571-6131), 2025, v. 8, n. 2, p. 53, doi. 10.3390/ceramics8020053

By:

Gonçalves, Mateus Aquino;
la Porta, Felipe de Almeida;
da Silva, Adilson Candido;
Ramalho, Teodorico Castro;
Aquino, Sérgio Francisco de

Publication type:

Article

Density Functional Theory Study of Pressure-Dependent Structural and Electronic Properties of Cubic Zirconium Dioxide.

Published in:

Ceramics (2571-6131), 2025, v. 8, n. 2, p. 41, doi. 10.3390/ceramics8020041

By:

Salikhodzha, Zhussupbek M.;
Bairbayeva, Guldari B.;
Kassymkhanova, Raigul N.;
Konuhova, Marina;
Zhangylyssov, Keleshek B.;
Popova, Elena;
Popov, Anatoli I.

Publication type:

Article

Electrochemical Detection of Caffeic Acid on Diethyl 3,4-Dihydroxythiophene-2,5-Dicarboxylate-Modified Carbon Paste Electrode: Insights from Computational Analysis.

Published in:

Electrochem, 2025, v. 6, n. 2, p. 19, doi. 10.3390/electrochem6020019

By:

Chethana Suresh, Surya;
Kudur Jayaprakash, Gururaj;
Shivashankar, Sunitha Mughalihalli;
Shashanka, Rajendrachari;
Rikhari, Bhavana

Publication type:

Article

基于 ReaxFF 分子动力学的 CE 与 PS 共热解协同效应研究.

Published in:

Plastics Science & Technology / Suliao Ke-Ji, 2025, v. 53, n. 6, p. 27, doi. 10.15925/j.cnki.issn1005-3360.2025.06.005

By:

张艳;
曹志强;
解海卫;
司国炯

Publication type:

Article

Iron(II)–Schiff Base Complexes as Photocatalysts for Controlled Radical Photopolymerization under Light Emitting Diode Irradiation.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 18, p. 1, doi. 10.1002/ejic.202500096

By:

Yamada, Sergio M. M.;
Figueiredo, Maria L. B.;
Pesqueira, Naralyne M.;
Fantuzzi, Felipe;
Carvalho‐Jr, Valdemiro P.;
Goi, Beatriz E.

Publication type:

Article

Indirect Synthesis of Zeolitic Imidazolate Framework‐8‐Derived Cu–Pd Alloy Nanoparticles with Enhanced Surface Desorption of Glycerol for Promoting Oxidative Carbonylation Reactions.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 18, p. 1, doi. 10.1002/ejic.202500080

By:

Lv, Zhihao;
Zhang, Pingbo;
Fan, Mingming

Publication type:

Article

Extraction of 244Cm Using 3,3′‐Dibutyloxyphenyl‐bis‐1,2,4‐Triazinyl‐2,6‐Pyridine as a Bipolar Complexant: A Fundamental, density functional theory, and Spectroscopic Study.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 18, p. 1, doi. 10.1002/ejic.202400818

By:

Jackson, Jessica A.;
Fletcher, Lesta S.;
Peroutka, Allison A.;
Olayiwola, Samiat O.;
Joyner, Nickolas A.;
Shafer, Jenifer C.;
Dixon, David A.;
Carrick, Jesse D.

Publication type:

Article

Carboxyltin‐Functionalized Tungstobismuthate/TiO2 Photoanodes for Enhanced Energy Storage Effect in Metal Photoelectrochemical Cathodic Protection.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 35, p. 1, doi. 10.1002/chem.202501319

By:

Li, Meng‐Xuan;
Liu, Xin‐Yi;
Zhu, Hao‐Tian;
Sang, Xiao‐Jing;
Du, Jing;
Liu, Xin‐Yu;
Su, Fang;
Li, Jian‐Sheng;
Zhang, Lan‐Cui

Publication type:

Article

Linkage Engineering of Triazine‐Based Covalent Organic Frameworks for Selective Photocatalytic Oxidation of Amines.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 35, p. 1, doi. 10.1002/chem.202501177

By:

Wang, Yuexin;
Zhang, Fulin;
Zhang, Keke;
Zhu, Guoqing;
Gu, Xiang‐Kui;
Lang, Xianjun

Publication type:

Article

Push and Pull: the Impact of Amino and Nitro Substituents on Heteroleptic Cu(I) Photosensitizers.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 35, p. 1, doi. 10.1002/chem.202500583

By:

Lange, Oliver;
Riabchunova, Anastasiia;
Haseloff, Kurt J.;
Kleeberg, Christian;
Karnahl, Michael;
Tschierlei, Stefanie

Publication type:

Article

A Flexible, Perfluorinated Analog of Aluminum Fumarate Metal–Organic Framework.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 35, p. 1, doi. 10.1002/chem.202500130

By:

Guiotto, Virginia;
Notari, Maria Sole;
Morelli Venturi, Diletta;
Ricchebuono, Alberto;
Castagnoli, Melissa;
Meier, Christoph;
Nardelli, Francesca;
Calucci, Lucia;
Signorile, Matteo;
Taddei, Marco;
Crocellà, Valentina;
Costantino, Ferdinando

Publication type:

Article

镍基单晶高温合金元素掺杂对力学性能影响的第一性原理研究.

Published in:

Journal of Aeronautical Materials, 2025, v. 45, n. 3, p. 142, doi. 10.11868/j.issn.1005-5053.2025.000004

By:

彭勃;
陈银萍;
王彧;
陈卉;
史振学;
宋洋;
张逢洋;
Garcia, MATEO Carlos;
Toda, CARABALLO Isaac;
杨泽南;
于皓

Publication type:

Article

Metal‐Free Carbon Catalysts Derived From Industrial Lignin for Efficient Alcohols Oxidation.

Published in:

Advanced Sustainable Systems, 2025, v. 9, n. 6, p. 1, doi. 10.1002/adsu.202500191

By:

Wang, Yuhan;
Zhang, Anzheng;
Chen, Shuhao;
Hua, Zhaorui;
Jiang, Jie;
Cheng, Long;
Luo, Jing;
Liu, Huidong;
Meng, Juan;
Qin, Hengfei

Publication type:

Article

SYNTHESIS, CHARACTERIZATION, AND COMPUTATIONAL ANALYSIS OF CHROMIUM TRIOXIDE AND AMINO ACID-DERIVED METAL COMPLEXES.

Published in:

Bulletin of the Chemical Society of Ethiopia, 2025, v. 39, n. 7, p. 1395, doi. 10.4314/bcse.v39i7.12

By:

Adam, Nada A.;
Refat, Moamen S.;
Alsuhaibani, Amnah Mohammed;
Asla, Kareem A.;
Adam, Abdel Majid A.

Publication type:

Article

The Electronic and Magnetic Properties of Hexagonal and Oblique Carbon Foam Surfaces.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 4, p. 1, doi. 10.1002/pssb.202400250

By:

Li, Wenjing;
Li, Chaofan;
Wei, Hongda;
Li, Shujing;
Wu, Rui

Publication type:

Article

Magneto‐Optoelectronic Investigation of Rare Earth‐Based Ba2Dy(Ta,Bi)O6 Double Perovskites.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 4, p. 1, doi. 10.1002/pssb.202400233

By:

Ishfaq, Mudassir;
Nasarullah;
Aldaghfag, Shatha A.;
Zahid, Muhammad;
Misbah;
Yaseen, Muhammad;
Ali, Haitham Elhosiny

Publication type:

Article

A Novel Thermally Stable Warm White Phosphor CaYGaO4:Dy3+ for Indoor Lighting Applications.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 4, p. 1, doi. 10.1002/pssb.202400424

By:

Zhang, Ying;
Cui, Ruirui;
Guo, Xiang;
Ding, Zhao;
Deng, Chaoyong

Publication type:

Article

First‐Principles Study of Mechanical Properties, Electronic Structure, High‐Temperature and High‐Pressure Properties of Au–Ga Intermetallic Compounds.

Published in:

Physica Status Solidi (B), 2025, v. 262, n. 4, p. 1, doi. 10.1002/pssb.202400413

By:

Wang, Li;
Huang, Yaoxuan;
Guo, Shihao;
Leng, Guocai;
Sui, Caiquan;
Sun, Yiming;
Wang, Yunpeng;
Ma, Haitao

Publication type:

Article

Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01682-7

By:

Chen, Ching-Chien;
Appleton, Robert J.;
Mishra, Saswat;
Nykiel, Kat;
Strachan, Alejandro

Publication type:

Article

In silico insights into dual COX inhibition by fluoro‐substituted indole derivative using DFT, molecular docking, and MD simulation studies.

Published in:

Journal of the Chinese Chemical Society, 2025, v. 72, n. 6, p. 653, doi. 10.1002/jccs.70020

By:

Pal, Mamta;
Shukla, Raj;
Maurya, Anushree;
Siddiqui, Zohra;
Srivastava, Ruchi;
Pathak, Shilendra K.;
Shukla, Vikas K.;
Prasad, Onkar;
Sinha, Leena

Publication type:

Article

Balancing the Chain Flexibility and Rigidity of Crosslinked Polyacrylic Acid Toward Optimized Fluorescence Quantum Yield.

Published in:

Journal of Applied Polymer Science, 2025, v. 142, n. 22, p. 1, doi. 10.1002/app.56957

By:

Zhang, Yumeng;
Li, Na;
Xiao, Yulong;
Yong, Qiwen;
Wang, Yuechuan;
Xiao, Yao;
Lei, Jingxin

Publication type:

Article

Multi‐Stimulus Responsive Nonconventional Fluorescent Supramolecular Polymeric Material.

Published in:

Macromolecular Chemistry & Physics, 2025, v. 226, n. 8, p. 1, doi. 10.1002/macp.202400484

By:

Hao, Wentao;
Ke, Chenchen;
Pan, Xianxiang;
Qi, Tengfei;
Wang, Wenping;
Li, Wenjuan;
Yang, Wen

Publication type:

Article

Catalytic Enantioselective Reductive Arylation and Alkenylation of Sulfinylamines to Access Sulfinamides Enabled by Cobalt Catalysis.

Published in:

Angewandte Chemie, 2025, v. 137, n. 26, p. 1, doi. 10.1002/ange.202506243

By:

Yuan, Yin;
Tian, Xinyu;
Zheng, Hongxia;
Li, Yuze;
Zhang, Junliang;
Yang, Junfeng

Publication type:

Article

Precise Engineering of Asymmetric Tri‐Active Sites by Symbiotic Strategy for Photocontrolled Directional Reforming of Biomass.

Published in:

Angewandte Chemie, 2025, v. 137, n. 26, p. 1, doi. 10.1002/ange.202505718

By:

Yan, Qiong;
Chen, Yang;
Tang, Bing;
Wu, Xu;
Zhou, Heng;
Wang, Hao;
Li, Hui;
Lu, Lanlu;
Zhang, Heng;
Yang, Song;
Xu, Chunbao;
Ma, Tianyi

Publication type:

Article

Efficient Ammonia Electrosynthesis from Pure Nitrate Reduction via Tuning Bimetallic Sites in Redox‐Active Covalent Organic Frameworks.

Published in:

Angewandte Chemie, 2025, v. 137, n. 26, p. 1, doi. 10.1002/ange.202505580

By:

Zhang, Zedong;
Wang, Miao;
Xing, Hao‐Ran;
Zhou, Xiaocheng;
Gao, Lei;
Chen, Shizheng;
Chen, Yinjuan;
Xu, Hui;
Li, Wei;
Yuan, Shuai;
Li, Cheng‐Hui;
Jin, Zhong;
Zuo, Jing‐Lin

Publication type:

Article

Cooperative Iron–Aluminium Reactivity for Dinitrogen Activation.

Published in:

Angewandte Chemie, 2025, v. 137, n. 26, p. 1, doi. 10.1002/ange.202504538

By:

Zheng, Qiucui;
Jiang, Xuebin;
Sun, Rui;
Zhang, Jiaxin;
Ye, Shengfa;
Tung, Chen‐Ho;
Wang, Wenguang;
Wu, Li‐Zhu

Publication type:

Article

Enantiomerically Enriched Aziridine‐2‐carboxylates via Copper‐Catalyzed Reductive Kinetic Resolution of 2H‐Azirines.

Published in:

Angewandte Chemie, 2025, v. 137, n. 26, p. 1, doi. 10.1002/ange.202423645

By:

Zheng, Yinuo;
Ng, Elvis Wang Hei;
Rizzo, Antonio;
Chiu, Pauline

Publication type:

Article

Rapid Room Temperature Entropy‐Stabilized Synthesis Enabling Super‐Stable Metal Halide Perovskite Semiconductor Colloidal Nanocrystals.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 24, p. 1, doi. 10.1002/adfm.202423450

By:

Zhang, Louwen;
Chen, Yibo;
Zheng, Zhimiao;
Zhou, Yuan;
Li, Chen;
Li, Guang;
Ren, Bin;
Hu, Zhongqiang;
Zhou, Hai;
Ren, Fuqiang;
Ke, Weijun;
Fang, Guojia

Publication type:

Article

Atomically Dispersed Ru on NiFeV Layered Triple Hydroxides for Enhanced Water Oxidation.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 24, p. 1, doi. 10.1002/adfm.202421740

By:

Shi, Ningning;
Xue, Weichao;
Liu, Panpan;
Zeng, Chaobin;
Yue, Shengnan;
Xie, Wangjing;
Yu, Wenqian;
Lu, Wenyan;
Fan, Hua;
Wang, Yuanqing;
Tang, Yu;
Xie, Zailai;
Lin, Wei;
Huang, Xing

Publication type:

Article

Self‐Reconstructed Spinel with Enhanced SO42− Adsorption and Highly Exposed Co3+ From Heterostructure Boosts Activity and Stability at High Current Density for Overall Water Splitting.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 24, p. 1, doi. 10.1002/adfm.202419978

By:

Yang, Hongye;
Chen, Fafa;
Wang, Xusheng;
Qian, Jinjie;
Wang, Jiajun;
Li, Jiahao;
Lv, Chang;
Li, Lan;
Bandaru, Sateesh;
Gao, Junkuo

Publication type:

Article

Revisiting the Structure of Cacospongionolide E: An Approach Based on Empirical Rules and NMR Calculations.

Published in:

Magnetic Resonance in Chemistry, 2025, v. 63, n. 5/6, p. 380, doi. 10.1002/mrc.5518

By:

Nishidono, Yuto;
Tanaka, Ken

Publication type:

Article

Unraveling the Microscopic Mechanics of Kaolinite‐Hematite Interfaces in Granite Residual Soil With MD/DFT.

Published in:

International Journal for Numerical & Analytical Methods in Geomechanics, 2025, v. 49, n. 10, p. 2376, doi. 10.1002/nag.3992

By:

Li, Senlin;
Shen, Jinsong;
Ma, Xiongying;
Kang, Xin;
Chen, Renpeng

Publication type:

Article

N‐Substituted Aza‐Glycine Promotes C8 CO···HN Hydrogen Bonding: A Novel Motif to Design Constrained Peptidomimetics.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 11, p. 1, doi. 10.1002/asia.202500035

By:

Anshulata;
Ghosh, Amar;
Sarma, Bani Kanta

Publication type:

Article

Modelling an Fe‐III High‐Valent Pincer‐type Transition Metal Complex for Dehydrogenation of Ammonia‐Borane.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 11, p. 1, doi. 10.1002/asia.202401976

By:

Gogoi, Amrita;
Dixit, Mudit;
Pal, Sourav

Publication type:

Article

Unraveling the influence mechanisms of different substituents on the chemical activity of N-heterocyclic phosphines via theoretical calculations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06390-z

By:

Chen, Yilei

Publication type:

Article

Formation pathways of hydrogen polysulfides in sulfur-bearing natural gas reservoirs from density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06388-7

By:

Qin, Ying;
Yue, Shuangli;
Xu, Donghui;
Yang, Mingli;
Zhang, Li

Publication type:

Article

Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters BnCu0/− (n = 1—13).

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 6, p. 1, doi. 10.1007/s00894-025-06381-0

By:

Tho, Nguyen Huu;
Tran, Ngo Huyen;
Cam, Pham Hong;
Tam, Nguyen Minh

Publication type:

Article

Synthesis, Characterization, and Antioxidant Activity of a New Copper(II)-imidazole Derivative Complex.

Published in:

Orbital: The Electronic Journal of Chemistry, 2025, v. 17, n. 2, p. 164, doi. 10.17807/orbital.v17i2.19507

By:

de Oliveira, Ariel Colaço;
da Silva, Ana Claudia Pedrozo;
de OliveiraFilho, Antonio Gustavo Sampaio;
Dusman Tonin, Lilian Tatiani;
Tessaro, André Luiz;
Pererira, Felipe N.;
de Arruda Leite Junior, Jonas;
Samulewski, Rafael Block

Publication type:

Article

Density Functional Theory and Molecular Docking Investigation of Selected NSAIDs against COX-1 and COX-2 Enzymes: Study of Correlation Between Computational and Experimental Results.

Published in:

Orbital: The Electronic Journal of Chemistry, 2025, v. 17, n. 1, p. 7, doi. 10.17807/orbital.v17i1.21586

By:

Jan, Ateeq Ullah;
Khan, Khalid;
Shah, Tanzeel;
Ahmad, Nasir;
Rashid, Haroon ur

Publication type:

Article

Concurrent photocatalytic degradation of organic pollutants using smart magnetically cellulose-based metal organic framework nanocomposite.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03256-5

By:

El-Mahdy, Nora A;
El-Gharkawy, Sayed RH;
Akl, Magda A

Publication type:

Article

First-principles calculations on photocatalytic activity of ZnWO4 doped with Lithium.

Published in:

Medbiotech Journal, 2021, v. 5, n. 3, p. 37

By:

Mahani, Nosrat Madadi

Publication type:

Article

Microstructure, electrochemical corrosion and corrosion mechanism of electroplated Ni–W alloy coating by DFT calculation.

Published in:

Canadian Metallurgical Quarterly, 2025, v. 64, n. 3, p. 1159, doi. 10.1080/00084433.2024.2377842

By:

Mingdao, Li;
Haoming, Yang;
Meiping, Wu;
Dejun, Kong

Publication type:

Article

Two-Dimensional Transistors beyond Silicon Counterparts: From Theory to Experiment.

Published in:

Progress in Physics / Wulixue Jinzhan, 2025, v. 45, n. 3, p. 118, doi. 10.13725/j.cnki.pip.2025.03.002

By:

LI Hong;
XU Lin;
QIU Chenguang;
LU Jing

Publication type:

Article

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

Localized surface plasmon resonance improving sensitivity of dye-sensitized photoelectrochemical sensors for Hg2+ detection.

Published in:

Microchimica Acta, 2025, v. 192, n. 6, p. 1, doi. 10.1007/s00604-025-07148-3

By:

Wang, Hanyu;
Zhou, Yue;
Zhong, Xinyu;
Li, Xinyang;
Guo, Xiaoyu;
Liu, Xinling;
Wen, Ying;
Yang, Haifeng;
Wu, Yiping

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