Works about DENSITY functional theory

Results: 5000

Large bandgap observed on the surfaces of EuZn2As2 single crystals.

Published in:

Communications Physics, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42005-025-02190-2

By:

Kong, Dejia;
Karbasizadeh, Siavash;
Narasimha, Ganesh;
Regmi, Paras;
Tao, Chenggang;
Mu, Sai;
Vasudevan, Rama;
Harrison, Ian;
Jin, Rongying;
Gai, Zheng

Publication type:

Article

Global atomic structure optimization through machine-learning-enabled barrier circumvention in extra dimensions.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01656-9

By:

Larsen, Casper;
Kaappa, Sami;
Vishart, Andreas Lynge;
Bligaard, Thomas;
Jacobsen, Karsten Wedel

Publication type:

Article

Lead-Free KSnX3 [X = Cl, Br, F] Based Perovskite Solar Cell: A DFT Study and SCAPS Simulation.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6616, doi. 10.1007/s11664-025-12073-5

By:

Mushtaq, Maimoona;
Jalil, Abdul;
Khan, Raja Azhar Saeed;
Aamir, Muhammad;
Raza, Syed Raza Ali

Publication type:

Article

Computationally Predicted Electronic Properties and Energetics of Native Defects in Cubic Boron Nitride.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6593, doi. 10.1007/s11664-025-12066-4

By:

Nguyen, Ngoc Linh;
Dang, Hung The;
Pham, Tien Lam;
Nghiem, Thi Minh Hoa

Publication type:

Article

Simulation-Driven Insights into the Structural, Electronic, and Optical Properties of x:CdS (x = Mg, Ca, and Sr) for Enhanced Optoelectronic Performance.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6685, doi. 10.1007/s11664-025-12036-w

By:

Rahman, Mosfiqur;
Akter, Mst. Afroza;
Roshid, Md. Mamunur;
Haq, Md. Monirul

Publication type:

Article

Perspective of NO2 Sensor Using Armchair-Graphene Nanoribbon via Dopant Engineering.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 8, p. 6204, doi. 10.1007/s11664-025-12026-y

By:

Solanki, Kamal;
Amina, Shubuhan;
Majumder, Manoj Kumar

Publication type:

Article

Experimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2–(3,5–Bistrifluoromethylphenyl)–3–(4–Methoxyphenyl)acrylonitrile for Photonic Applications.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2025, v. 222, n. 13, p. 1, doi. 10.1002/pssa.202400906

By:

Özen, Leyla Babali;
Özen, Furkan;
Gündüz, Bayram;
Cin, Günseli Turgut;
Ekici, Öner

Publication type:

Article

Tunable synthesis of atomic one-dimensional VxTey magnets within single-walled carbon nanotubes.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61591-7

By:

Lan, Xuhua;
Geng, Lin;
Zhang, Zhen;
Li, Yunfei;
Yuan, Jian;
Zhou, Chen-Xu;
Huang, Song;
Hu, Ziyi;
Li, Jing;
Yang, Chengpeng;
Zhang, Yong;
Fan, Zhaochuan;
Tian, Dan;
Zhao, Xiaoxu;
Li, Qingwen;
Kang, Lixing

Publication type:

Article

[2,3]-Sigmatropic rearrangement with [1.1.1]propellane.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60805-2

By:

Midya, Suparnak;
Ali, Aksar;
Hari, Durga Prasad

Publication type:

Article

Ruthenium‐Catalyzed Isomerization of Oxabicyclic Alkenes to 1,2‐Naphthalene Oxides: A Density Functional Theory Study.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 22, p. 1, doi. 10.1002/ejoc.202500192

By:

Pounder, Austin;
King, Noah;
Tam, William

Publication type:

Article

Comparative Computational Study on the Robinson–Gabriel Synthesis and Bischler–Napieralski Reaction: Density Functional Theory Investigation of T3P‐Mediated Ring Closure.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 21, p. 1, doi. 10.1002/ejoc.202400679

By:

Pollák, Patrik;
Milen, Mátyás;
Volk, Balázs;
Ábrányi‐Balogh, Péter

Publication type:

Article

Reactions of Halogermylenes with N‐Heterocyclic Carbenes: Selective Formation of Low Valent Ge(II) Species.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 20, p. 1, doi. 10.1002/ejoc.202500112

By:

Ota, Kei;
Ikoma, Shotaro;
Okuda, Tomohisa;
Itakura, Taisei;
Nakahodo, Tsukasa;
Hashizume, Daisuke;
Matsuo, Tsukasa

Publication type:

Article

Synthesis of Vinyl Boronates from Aldehydes and Ketones by Peterson Olefination: Investigation of the Peterson/Boron‐Wittig Chemoselectivity.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 17, p. 1, doi. 10.1002/ejoc.202500033

By:

Janssens, Julien;
Berionni, Guillaume;
Robiette, Raphaël

Publication type:

Article

Evaluating the Local Bandgap Across inxGa1‐xas Multiple Quantum Wells in a Metamorphic Laser via Low‐Loss EELS.

Published in:

Advanced Materials Interfaces, 2025, v. 12, n. 10, p. 1, doi. 10.1002/admi.202400897

By:

Stephen, Nicholas;
Pinto‐Huguet, Ivan;
Lawrence, Robert;
Kepaptsoglou, Demie;
Botifoll, Marc;
Gocalinska, Agnieszka;
Mura, Enrica;
Ramasse, Quentin;
Pelucchi, Emanuele;
Arbiol, Jordi;
Arredondo, Miryam

Publication type:

Article

Structure Identification of CO Monolayer on Ag(111) Using Atomic Force Microscopy.

Published in:

Advanced Materials Interfaces, 2025, v. 12, n. 10, p. 1, doi. 10.1002/admi.202400904

By:

Kimura, Mitsuo;
Kunisada, Yuji;
Sugimoto, Yoshiaki

Publication type:

Article

Study on the Sterilization Performance of Photocatalysts Used in Indoor Air Purification.

Published in:

Indoor Air, 2025, v. 2025, p. 1, doi. 10.1155/ina/1071778

By:

Duan, Xiaojian;
Huang, Yuqi;
Shen, Chao;
Jones, Phil;
Deng, Xi;
Wang, Faming

Publication type:

Article

Active Sites Identification on Defect‐Engineered TiO2 Surfaces for Ethylene Hydrogenation via DFT and Microkinetics.

Published in:

ChemCatChem, 2025, v. 17, n. 12, p. 1, doi. 10.1002/cctc.202500248

By:

Ghoshal, Sourav;
Sarkar, Pranab

Publication type:

Article

Influence of Reactive Additives on the Polyoxometalate‐Catalyzed Oxidation of Xylose to Formic Acid.

Published in:

ChemCatChem, 2025, v. 17, n. 12, p. 1, doi. 10.1002/cctc.202500096

By:

Krueger, Jan‐Dominik H.;
Sivarajah, Dhanushiyaa.;
Poller, Maximilian J.;
Robinson, David.;
Albert, Jakob.

Publication type:

Article

Highly Active Heterogeneous Au/K2Ti6O13 Catalysts for Selective Oxidation of Furfural to Furoic Acid.

Published in:

ChemCatChem, 2025, v. 17, n. 10, p. 1, doi. 10.1002/cctc.202500393

By:

Li, Xiaoming;
Chen, Yanyan;
Zhu, Shanhui;
Jia, Xiangyu;
Wang, Jiamin;
Fan, Gaixian;
Dong, Mei;
Fan, Weibin

Publication type:

Article

Investigating the Effect of Morphology on Nanoparticle Catalyst Reactivity: Example of Anthraquinone Hydrogenation.

Published in:

ChemCatChem, 2025, v. 17, n. 10, p. 1, doi. 10.1002/cctc.202500093

By:

Zaffran, Jeremie;
Yu, Jing;
Paul, Sebastien;
Gu, Qingyi

Publication type:

Article

Oxidative Dehydrogenation of Propane on Hydroxyapatite‐Supported Cobalt Catalysts.

Published in:

ChemCatChem, 2025, v. 17, n. 10, p. 1, doi. 10.1002/cctc.202402100

By:

Reynaud, Corentin;
Thomas, Cyril;
Brouri, Dalil;
Schnee, Josefine;
Casale, Sandra;
Costentin, Guylène

Publication type:

Article

Confirmatory Synthesis of Donor–Acceptor Thiophene‐Based Covalent Organic Framework for Bifunctional Photocatalytic Water Splitting.

Published in:

ChemCatChem, 2025, v. 17, n. 10, p. 1, doi. 10.1002/cctc.202402024

By:

Xia, Jize;
Liu, Yang;
Xu, Yang;
Du, Xuejiao;
Qu, Xiongwei;
Feng, Zhaochi;
Ji, Haifeng;
Zhang, Xiaojie;
Dong, Beibei

Publication type:

Article

Carbon Dioxide Adsorption on Monoclinic Zirconia: DFT Calculations Support the Role of Polycoordinated Carbonates in IR Spectroscopy.

Published in:

ChemCatChem, 2025, v. 17, n. 10, p. 1, doi. 10.1002/cctc.202401857

By:

Scafuri, Nicola;
Iachella, Mathilde;
Bleu, Yannick;
Berthomieu, Dorothée;
Petitjean, Hugo

Publication type:

Article

Synthesis and Evaluation of Anti-Inflammatory and Anti-Nociceptive Potential of Novel Acyl Hydrazone Derivatives of Ketoprofen using DFT, Virtual Screening, MD Simulation and Binding Free Energy Calculations.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 3, p. 467, doi. 10.1142/S2737416525500553

By:

Zubair, Muhammad;
Waqar, Muhammad;
Khan, Ashraf Ullah;
Khattak, Aishma;
Bibi, Nadia;
Ullah, Kaleem;
Zeb, Amir;
Ullah, Amin;
Ali, Mumtaz

Publication type:

Article

Merging Heterogeneous Graphitic Carbon Nitride Photocatalysis with Cobaloxime Catalysis in Uphill Dehydrogenative Synthesis of Anilines.

Published in:

ChemSusChem, 2025, v. 18, n. 12, p. 1, doi. 10.1002/cssc.202402439

By:

Zoltowska, Sonia;
Mazzanti, Stefano;
Stolfi, Sara;
Xu, Jingsan;
Huš, Matej;
Oberlintner, Ana;
Pavlin, Matic;
Ghigna, Paolo;
Likozar, Blaž;
Torelli, Piero;
Braglia, Luca;
Ravelli, Davide;
Fagnoni, Maurizio;
Agirrezabal‐Telleria, Iker;
Antonietti, Markus;
Giusto, Paolo;
Savateev, Oleksandr

Publication type:

Article

DFT study to discover new EIL materials based on the quinolate derivatives involving S and Se atoms.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-09721-5

By:

Kang, Sunwoo;
Kim, Taekyung

Publication type:

Article

Synthesis, Characterization and Density Functional Theory (DFT) Studies of S-benzyl β-N-(4-NN bis-chloroaminophenyl methylene) dithiocarbazate.

Published in:

Oriental Journal of Chemistry, 2025, v. 41, n. 2, p. 482, doi. 10.13005/ojc/410217

By:

SINGH, RAJEEV;
SHRIVASTAVA, PRASHANT;
BHADAURIYA, MAHENDRA SINGH

Publication type:

Article

First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01711-5

By:

Choi, Min Chul;
Yang, Wooil;
Son, Young-Woo;
Park, Se Young

Publication type:

Article

Teaching oxidation states to neural networks.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01709-z

By:

Malica, Cristiano;
Marzari, Nicola

Publication type:

Article

بررسی مکانیسم جذب پاراستامول به عنوان عامل بازدارنده خوردگی بر روی صفحه (۱۱۰) فلز آهن با استفاده از محاسبات اصول اولیه.

Published in:

Advanced Materials in Engineering, 2025, v. 44, n. 2, p. 93, doi. 10.47176/jame.44.2.1095

By:

هدی حمیدی;
فاضل شجاعی;
مهدی پورفتح;
مجتبی اسماعیل زا;
مهدی واعظ زاده

Publication type:

Article

Computational Exploration of Stereoelectronic Relationships in Manganese‐Catalyzed Hydrogenation Reactions.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 34, p. 1, doi. 10.1002/chem.202501063

By:

Goodfellow, Alister S.;
Clarke, Matthew L.;
Bühl, Michael

Publication type:

Article

Strain Energy Induced Rotary Speed Acceleration in a Light‐Driven Molecular Motor.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202507487

By:

Lan, Kai;
Zhang, Shilong;
Lu, Yi;
Yu, Peiyuan;
Chen, Jiawen;
Cheng, Chuyang

Publication type:

Article

Dinitrogen Activation with Low‐Valent Strontium.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202506989

By:

Morasch, Michael;
Vilpas, Timothy;
Patel, Neha;
Maurer, Johannes;
Thum, Stefan;
Schmidt, Marcel A.;
Langer, Jens;
Harder, Sjoerd

Publication type:

Article

Electronic Structure Origins of Distinct Hydrogenation Activities Observed for Linear and Bent Bimetallic μ‐Nitrides.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202424571

By:

Huang, Mengdi;
Sun, Luyang;
Song, Zihe;
Chen, Haowei;
Gao, Pan;
Hou, Guangjin;
Stoychev, Georgi L.;
Wang, Baomin;
Yang, Dawei;
Qu, Jingping;
Ye, Shengfa

Publication type:

Article

Producing Pd single site on cerium oxides using ball milling process to accelerate catalytic VOCs removal efficiency: experimental and DFT + U study.

Published in:

Journal of Thermal Analysis & Calorimetry, 2025, v. 150, n. 6, p. 4023, doi. 10.1007/s10973-025-14073-3

By:

Zhang, Yifan;
Liu, Jun;
Liu, Yuan;
Wang, Jiawei;
Wang, Tao;
Zhong, Longchun;
Pan, Wei-Ping

Publication type:

Article

Removal of strontium from wastewater by Ti3C2Tx MXene: insights from experimental and theoretical studies.

Published in:

Journal of Radioanalytical & Nuclear Chemistry, 2025, v. 334, n. 6, p. 4053, doi. 10.1007/s10967-025-10174-3

By:

Yang, Xin;
Zhang, Kun-Ming;
Li, Nan;
Ma, Yan;
Tong, Zhen-Feng;
Chen, Tao

Publication type:

Article

Unveiling a novel ellagic acid derivative as a potent lipoxygenase (LOX) inhibitor: integration of computational modeling and experimental validation.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00618-z

By:

Ullah, Wali;
Uddin, Ghias;
Rauf, Abdur;
Khan, Muhammad Umer;
Akram, Zuneera;
Shabbir, Chaudhry Ahmed;
Alamri, Abdulhakeem S.;
Alsanie, Walaa F.;
Iriti, Marcello

Publication type:

Article

Tuning the Pore Microenvironment of Metal–Organic Frameworks for Boosting CO2 Fixation.

Published in:

ChemSusChem, 2025, v. 18, n. 13, p. 1, doi. 10.1002/cssc.202500490

By:

Liu, Shuo;
Zhang, Yue;
Zhao, Zi‐Song;
Chu, Jia‐Qi;
Li, Chen‐Ning;
Yuan, Daqiang;
Liu, Lin;
Han, Zheng‐Bo

Publication type:

Article

Optimizing ethanol gas sensor with rGO layer addition on LaFeO3–Pd doped material using density functional theory.

Published in:

Kuwait Journal of Science, 2025, v. 52, n. 3, p. 1, doi. 10.1016/j.kjs.2025.100430

By:

Aminudin, Ahmad;
Az-zahra, Rumaisya;
Feranie, Selly;
Hasanah, Lilik;
Sahari, Siti Kudnie;
Suhendi, Endi

Publication type:

Article

A Reexamination of CO2 Reduction with Fe2S2 Hydrogenase Mimics: Lessons in Using a Hydrogen Evolution Reaction Catalyst for CO2 to Formate Catalysis.

Published in:

ChemElectroChem, 2025, v. 12, n. 13, p. 1, doi. 10.1002/celc.202500030

By:

Miller, Christopher J.;
Lee, Byunghoon;
Barrett, Jacob A.;
Palasz, Joseph M.;
Chan, Thomas;
Shandilya, Anoushka;
Kubiak, Clifford P.

Publication type:

Article

Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 2, p. 185, doi. 10.1142/S2737416525500437

By:

Bashir, Maryam;
Khan, Saira;
Siddique, Farhan;
Fatima, Rida;
Harun, Nida;
Nisar, Nida

Publication type:

Article

Systems Biology and Molecular Dynamics Approach for Identifying Synergistic Drug Combinations in Cancer Therapy.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 1, p. 125, doi. 10.1142/S2737416525500401

By:

Ullah, Ihsan;
Firoz, Ahmad;
Anwar, Yasir;
Alghamdi, Khalid M. S.

Publication type:

Article

Pharmacokinetics, Molecular Modeling and In vitro Investigation of 4-(2-Amino-2-Carboxyethyl) Imidazole against Esophagogastric Junction Adenocarcinoma.

Published in:

Journal of Computational Biophysics & Chemistry, 2026, v. 25, n. 1, p. 55, doi. 10.1142/S2737416525500346

By:

Elango, Amrisa Pavithra;
Zochedh, Azar;
Sultan, Asath Bahadur;
Sivanandan, Santhy

Publication type:

Article

DFT study of Se(-II) sorption on biotite in reducing conditions.

Published in:

Radiochimica Acta, 2025, v. 113, n. 7, p. 519, doi. 10.1515/ract-2024-0373

By:

Yang, Jieci;
Nagasaki, Shinya;
Tsushima, Satoru;
Yang, Tianxiao Tammy

Publication type:

Article

Encapsulation of greenhouse gases in clathrate hydrates with insights into structure, energetics, chemical interactions, and environmental implications.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-08202-z

By:

Ramamurthy, Arun;
Baburao, Giridhar;
Jahnavi, Abburi;
Ragupathy, Gopi

Publication type:

Article

Two-dimensional β-phase copper iodide: a promising candidate for low-temperature thermoelectric applications.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-05655-0

By:

Peng, Bingquan;
Li, Yinshuo;
Mu, Liuhua;
Chen, Liang

Publication type:

Article

Green regioselective synthesis and theoretical insights into photo- and thermochromic spiro heterocycles: toward optical and thermal sensing applications.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-03431-8

By:

Jamali, Marzieh;
Sardarian, Ali R.;
Rezaei, Farideh;
Mohajeri, Afshan;
Ghanbari, Mohammad M.;
Batta, Gyula

Publication type:

Article

Combining Experiment and Theory to Understand the Corrosion Inhibition of Salicylamide and Sesamol Derivatives.

Published in:

Surface & Interface Analysis: SIA, 2025, v. 57, n. 8, p. 576, doi. 10.1002/sia.7417

By:

Ma, Yanheng;
Yan, Xuefeng;
Zhang, Linghui;
Yu, Liangmin;
Li, Xia

Publication type:

Article

Insight Into Water Adsorption and Dissociation on Gen/hSi: A Density Functional Theory Study.

Published in:

Surface & Interface Analysis: SIA, 2025, v. 57, n. 8, p. 567, doi. 10.1002/sia.7415

By:

Jonuarti, Riri;
Suprijadi;
Hidayat, Rahmat;
Ratnawulan;
Fauzi, Ahmad;
Jhora, Fadhila Ulfa;
Nizar, Umar Kalmar;
Nasra, Edi;
Basri, Irma Yulia

Publication type:

Article

Water Activation by Methyllanthanides: Hydrogen Versus Methane Evolution.

Published in:

Rapid Communications in Mass Spectrometry: RCM, 2025, v. 39, n. 15, p. 1, doi. 10.1002/rcm.10054

By:

Wan, Songpeng;
Gong, Yu;
Chen, Xiuting

Publication type:

Article