Works matching DE "DENSITY functional theory"

Results: 5000

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

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 11, p. 788, doi. 10.3390/nano15110788

By:

Zhu, Houyu;
Li, Xiaohan;
Zhang, Xiaoxin;
Fan, Yucheng;
Wang, Xin;
Liu, Dongyuan;
Liu, Zhennan;
Gong, Xiaoxiao;
Guo, Wenyue;
Ren, Hao

Publication type:

Article

Beyond Empirical Trends: Density Functional Theory-Based Nuclear Magnetic Resonance Analysis of Mono-Hydroxyflavone Derivatives.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 11, p. 5928, doi. 10.3390/app15115928

By:

Wang, Feng;
Vasilyev, Vladislav

Publication type:

Article

Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene–Nitroalkene Diels–Alder Reactions.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2467, doi. 10.3390/molecules30112467

By:

Fałowska, Adrianna;
Grzybowski, Stanisław;
Kapuściński, Daniel;
Sambora, Karol;
Łapczuk, Agnieszka

Publication type:

Article

Constructing Novel 2D Composite Nanomaterials by Coupling Graphene or Silicene with TM 3 N 2 MXene (TM = Nb, Ta, Mo, and W) to Achieve Highly Efficient HER Catalysts.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2401, doi. 10.3390/molecules30112401

By:

Zhang, Xiuyi;
Yu, Guangtao;
Zhang, Wei;
Yang, E;
Chen, Wei

Publication type:

Article

First-Principles Study of Rh Segregation in the Au–Rh(111) Alloy with Adsorbed NO, CO, or O 2.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2389, doi. 10.3390/molecules30112389

By:

Wen, Yufeng;
Yu, Yanlin;
Gu, Huaizhang;
Kang, Yuexin;
Zhao, Guoqi;
Li, Yuanxun;
Huang, Qiuling

Publication type:

Article

Superoxide Scavenging by Capers and Kaempferol, Measured by Hydrodynamic Voltammetry, Shows Kaempferol Synergistic Action with Vitamin C; Density Functional Theory (DFT) Results Support Experimental Kaempferol Catalytic Behavior Similar to Superoxide Dismutases (SODs)

Published in:

Molecules, 2025, v. 30, n. 11, p. 2346, doi. 10.3390/molecules30112346

By:

Rossi, Miriam;
Belli, Stuart;
Velez, Paloma;
Caruso, Alessio;
Morresi, Camilla;
Bacchetti, Tiziana;
Caruso, Francesco

Publication type:

Article

A tetra - ortho -Chlorinated Azobenzene Molecule for Visible-Light Photon Energy Conversion and Storage.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2333, doi. 10.3390/molecules30112333

By:

Tang, Shuxin;
Zhang, Yating;
Xia, Jun;
Qi, Jing;
Tang, Fan;
Zhai, Fei;
Dong, Liqi

Publication type:

Article

Efficient Hydrogen Production from Ammonia Using Ru Nanoparticles on Ce-Based Metal–Organic Framework (MOF)-Derived CeO 2 with Oxygen Vacancies.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2301, doi. 10.3390/molecules30112301

By:

Wu, Wenying;
Yao, Wenhao;
Liu, Yitong;
Xi, Senliang;
Zhang, Teng

Publication type:

Article

Recent Progress in Heteroatom-Containing Metalloporphyrin-Based Catalysts for CO 2 Reduction.

Published in:

Molecules, 2025, v. 30, n. 11, p. 2287, doi. 10.3390/molecules30112287

By:

Li, Zhuo;
Wei, Qianqian;
Ren, Zhixin;
Xie, Jing

Publication type:

Article

First-principles study on azetidinium tin iodide perovskites for photovoltaics.

Published in:

Journal of Molecular Science, 2025, v. 41, n. 1, p. 1, doi. 10.3724/jmolsci.2024100005

By:

LI Na;
XU Zhendong;
WANG Xianhua;
LIU Jianing;
ZHAO Yuanyuan;
QIU Yongqing

Publication type:

Article

Theoretical study on metal-oxygen bonds in vanadate anions [VnOm] 3-/4- (n = 1 - 5, m = 4, 7, 9, 12, 14).

Published in:

Journal of Molecular Science, 2025, v. 41, n. 1, p. 1, doi. 10.3724/jmolsci.2025010025

By:

WANG Kexin;
ZHAO Congcong;
YAN Likai

Publication type:

Article

Structure-tailored superlattice Bi7Ti4NbO21: Coupling octahedral tilting and rotation induced high ferroelectric polarization for efficient piezo-photocatalytic CO2 reduction.

Published in:

Advanced Powder Materials, 2025, v. 4, n. 2, p. 1, doi. 10.1016/j.apmate.2025.100265

By:

Jingren Ni;
Rufang Zhao;
Chendi Shi;
Yuanyuan Ji;
Aize Hao;
Aiting Xie;
Hongjian Yu;
Siew Kheng Boong;
Hiang Kwee Lee;
Chuanqiang Zhou;
Jie Han

Publication type:

Article

Defect Engineered Ru‐CoMOF@MoS2 Heterointerface Facilitate Water Oxidation Process.

Published in:

ChemSusChem, 2025, v. 18, n. 9, p. 1, doi. 10.1002/cssc.202402533

By:

Banti, Boka Fikadu;
Goddati, Mahendra;
Nwaji, Njemuwa;
Gwak, Juyoung;
Gicha, Birhanu Bayissa;
Kang, Hyojin;
Asgaran, Sohrab;
Chun, Hee‐Joon;
Lee, Jaebeom

Publication type:

Article

Earth‐Abundant 3d‐Transition Metal Metasilicates As Effective Electrocatalysts For Alkaline HER: CuZnSiO3 Outperforms CuSiO3 and ZnSiO3.

Published in:

ChemSusChem, 2025, v. 18, n. 9, p. 1, doi. 10.1002/cssc.202402043

By:

Ghogare, Trupti;
Patil, Indrajit;
Hossain, Mujaffar;
Bobade, Richa;
Mondal, Sukanta;
Varma, Su;
Das, Bidisa;
Ogale, Satishchandra

Publication type:

Article

Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy.

Published in:

PLoS ONE, 2025, v. 20, n. 6, p. 1, doi. 10.1371/journal.pone.0325255

By:

Fatima, Arooj;
Khan, Muhammad Umer;
Ibrahim, Saooda;
Khurram, Iqra;
Ammar, Qasim;
Rehman, Raima;
Alhegaili, Alaa S.;
Alhejaili, Raghad S.;
Alsubaie, Nawal;
Ullah, Muhammad Ikram

Publication type:

Article

Lanthanide Differentiation Using Acetylacetonate: Insights into the Solution Speciation and Crystallization Behavior of Homo‐ and Heterometal Complexes.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 16, p. 1, doi. 10.1002/ejic.202500171

By:

McDonald, Morgan A.;
Redeker, Frenio A.;
Akubuiro, Paschal;
Miró, Pere;
Bertke, Jeffery A.;
Jorabchi, Kaveh;
Knope, Karah E.

Publication type:

Article

Surface‐Active Imidazolium Diorganophosphates as Catalysts for Epoxidations in Water.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 16, p. 1, doi. 10.1002/ejic.202500071

By:

Schmidt, Fabian;
Drees, Markus;
Hegelmann, Markus;
Zehner, Bastian;
Jess, Andreas;
Cokoja, Mirza

Publication type:

Article

Combining Low‐Valent AlI and SnII Metal Centers for Small Molecule Activation.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 16, p. 1, doi. 10.1002/ejic.202500050

By:

Löwl, Tristan;
Maurer, Johannes;
Roig, Nil;
Mai, Jonathan;
Langer, Jens;
Alonso, Mercedes;
Harder, Sjoerd

Publication type:

Article

First-Principles Simulation for Optoelectronic Characteristics and Structural Relaxation of Lead-Free Halide Double Perovskites.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5539, doi. 10.1007/s11664-025-12009-z

By:

Almalki, Abdulaziz;
Alotaibi, Saud

Publication type:

Article

The Influence of Biomass-Derived Carbon Microcrystalline Structure on Lithium Storage Performance.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5261, doi. 10.1007/s11664-025-11936-1

By:

Li, Yanyan

Publication type:

Article

Ab Initio Calculation of Half-Metallicity, Magnetic and Transport Properties of Potassium-Based KLAO2 (LA = Ho3+, Tm3+, Yb3+) Oxides for Spintronics Devices.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 7, p. 5552, doi. 10.1007/s11664-025-11919-2

By:

Parveen, Ayesha;
Makhdoom, Madiha Masood;
Ismail, Khawar;
Murtaza, Ghulam;
Ali, Hassan;
Shah, Khalid H.;
El-Gawaad, N. S. Abd;
Abbas, Syed Muzahir

Publication type:

Article

Multi‐Site CuZn Alloy Boosts Nitrate Reduction to Ammonia via Optimized Intermediate Adsorption.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500965

By:

Yi, Jianhui;
Wen, Zi;
Jiang, Qing

Publication type:

Article

Impact of Octahedral Aluminum Sites on Guest Molecule Adsorption in Zeolites: A Computational Study of 5‐Fluorouracil in Zeolite FAU.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500833

By:

Fischer, Michael

Publication type:

Article

From C─H Bond Insertion to Hydrogen Atom Transfer: Tuning the Reaction Mechanisms of Methane Activation by the Oxidation of Ta2+.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 32, p. 1, doi. 10.1002/chem.202500545

By:

Siegele, Flora;
Eckhard, Jan F.;
Masubuchi, Tsugunosuke;
Goddard, George;
Schooss, Detlef;
Sharapa, Dmitry I.;
Studt, Felix;
Tschurl, Martin;
Heiz, Ueli

Publication type:

Article

Tetranuclear Titanium Nitride Cluster: Dinitrogen Cleavage Under Mild Conditions and Its Reactivity.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202505312

By:

Xu, Hanhua;
Wu, Hanjie;
Chen, Xiao;
Lv, Ze‐jie;
Wang, Zhongzhen;
Xi, Zhenfeng;
Wei, Junnian

Publication type:

Article

Octalenobisterphenylene and Its Diradical Dianionic Cyclodimer: Synthesis, Structural Analysis, and Properties.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202505161

By:

Pan, Ming‐Lun;
Torchon, Herdya S.;
Tawa, Heena;
Wei, Zheng;
Ou, Wei‐Ting;
Cheng, Mu‐Jeng;
Petrukhina, Marina A.;
Wu, Yao‐Ting

Publication type:

Article

Theory‐Guided Design of Surface‐Enhanced Ni–Mn Diatomic Site Catalysts for Efficient Seawater Electrolysis via the Degradation of High Ionization Potential Organic Pollutants.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202505094

By:

Hu, Xudong;
Cheng, Shuo;
Farooq, Usman;
Ul islam, Izaz;
Wang, Xinhai

Publication type:

Article

N‐(Acyldithio)Saccharin: Design, Synthesis and Applications in Catalytic Enantioselective Disulfuration/Amination of Alkenes.

Published in:

Angewandte Chemie, 2025, v. 137, n. 24, p. 1, doi. 10.1002/ange.202503815

By:

Huo, Yu‐Xuan;
Cao, Ren‐Fei;
Huang, Jie;
Li, Ze‐Long;
Wei, Zheng‐Wei;
Zhu, Deng;
Chen, Zhi‐Min

Publication type:

Article