Works matching DE "DENSITY functional theory"

Results: 5000

Mechanistic insights into the atomic layer deposition of GaN using TMG and NH3.

Published in:

Journal of Materials Science, 2025, v. 60, n. 29, p. 12504, doi. 10.1007/s10853-025-11184-y

By:

Cong, Lingzhi;
Jing, Yuhang;
Li, Huyang;
Li, Weiqi;
Yan, Jihong;
Yang, Jianqun;
Li, Xingji

Publication type:

Article

Density Functional Theory-Based Study of UC 2 and Cr-Doped UO 2.

Published in:

Metals (2075-4701), 2025, v. 15, n. 7, p. 727, doi. 10.3390/met15070727

By:

Szpunar, Barbara;
Ranasinghe, Jayangani I.;
Szpunar, Jerzy A.

Publication type:

Article

Ab Initio Study of Ti Segregation on the Pd–Ti Alloy Surface in the Presence of Adsorbed Atomic Oxygen.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 7, p. 661, doi. 10.3390/catal15070661

By:

Wen, Yufeng;
Yu, Yanlin;
Gu, Huaizhang;
Shi, Yaya;
Zhao, Guoqi;
Li, Yuanxun;
Huang, Qiuling

Publication type:

Article

Theoretical Study on the Influence of Building Blocks in Benzotrithiophene-Based Covalent Organic Frameworks for Optoelectronic Properties.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 7, p. 647, doi. 10.3390/catal15070647

By:

Li, Xu;
Niu, Yue;
Ma, Kexin;
Huang, Xin;
Wang, Qingji;
Liang, Zhiqiang

Publication type:

Article

Photocatalytic Degradation of Environmental Contaminants: Transformation Products and Effects on Photocatalytic Performance.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 7, p. 643, doi. 10.3390/catal15070643

By:

Moreira, Ailton José;
Marques, Gleison Neres;
Araújo, Kelvin Costa de;
Moraes, Alex Silva de;
Mascaro, Lucia Helena;
Pereira, Ernesto Chaves

Publication type:

Article

The Role of Geometry in Cobalt–Polypyridine Complexes in the Electrochemical Reduction of CO 2 Using UV-Vis Spectroelectrochemistry.

Published in:

Catalysts (2073-4344), 2025, v. 15, n. 7, p. 641, doi. 10.3390/catal15070641

By:

Rocha-Ortiz, Gilberto;
Barrios-Velasco, Anahí;
Monsalvo Zúñiga, Omar;
Cruz-Ramírez, Marisela;
Mendoza, Angel;
Ramírez-Palma, Lillian G.;
Rebolledo-Chávez, Juan Pablo F.;
Ortiz-Frade, Luis

Publication type:

Article

Ni-MOF/g-C 3 N 4 S-Scheme Heterojunction for Efficient Photocatalytic CO 2 Reduction.

Published in:

Materials (1996-1944), 2025, v. 18, n. 14, p. 3419, doi. 10.3390/ma18143419

By:

Sabir, Muhammad;
Sayed, Mahmoud;
Riaz, Iram;
Qiu, Guogen;
Tahir, Muhammad;
Alibrahim, Khuloud A.;
Wang, Wang

Publication type:

Article

Structural, Electronic, and Elastic Properties of Sodium‐Doped BeO Nanotubes Using DFT.

Published in:

Advances in Condensed Matter Physics, 2025, v. 2025, p. 1, doi. 10.1155/acmp/5592060

By:

Aminzadeh Gohary, Zahra;
Ahmadian, Farzad;
Badehian, Hojat Allah;
Boochani, Arash;
Kumar, Upendra

Publication type:

Article

Theoretical DFT Analysis of a Polyacrylamide/Amylose Copolymer for the Removal of Cd(II), Hg(II), and Pb(II) from Aqueous Solutions.

Published in:

Polymers (20734360), 2025, v. 17, n. 14, p. 1943, doi. 10.3390/polym17141943

By:

Hernandez-Fernandez, Joaquin;
Maldonado-Morales, Yuly;
Gonzalez-Cuello, Rafael;
Villabona-Ortíz, Ángel;
Ortega-Toro, Rodrigo

Publication type:

Article

Evaluation and DFT Analysis of In Vitro Anticancer Activity of Consolida orientalis , Smyrnium rotundifolium , and Euphorbia virgata Plant Extracts in Colorectal Cancer.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 7, p. 943, doi. 10.3390/ph18070943

By:

Sönmez Gürer, Eda;
Tunçbilek, Zuhal;
Zontul, Cemile;
Kutlay, Ahu;
Kumar, Amrendra;
Jhaa, Gaurav

Publication type:

Article

A Computational Approach for Graphene Doped with N,P,B Structures as Possible Electrode Materials for Potassium Ion Batteries (PIBs): A DFT Investigation.

Published in:

Micromachines, 2025, v. 16, n. 7, p. 735, doi. 10.3390/mi16070735

By:

Ahmad, A.;
Abahussain, A. A. M.;
Nazir, M. H.;
Zaidi, S. Z. J.

Publication type:

Article

Nonlinear Hydrogen Bond Network in Small Water Clusters: Combining NMR, DFT, FT-IR, and EIS Research.

Published in:

Symmetry (20738994), 2025, v. 17, n. 7, p. 1062, doi. 10.3390/sym17071062

By:

Ignatov, Ignat;
Marinov, Yordan G.;
Vassileva, Paunka;
Gluhchev, Georgi;
Pesotskaya, Ludmila A.;
Jordanov, Ivan P.;
Iliev, Mario T.

Publication type:

Article

Computational insight into hydrogen storage capacity of Ca-deposited B16 system.

Published in:

Journal of the Iranian Chemical Society, 2025, v. 22, n. 7, p. 1475, doi. 10.1007/s13738-025-03239-3

By:

Zamankhani, Roya;
Rouhani, Morteza

Publication type:

Article

Surface Acidity of Basic Oxides: The Case Study of Solvated ZnO from Density Functional Theory‐Based Molecular Dynamics Simulations.

Published in:

ChemElectroChem, 2025, v. 12, n. 15, p. 1, doi. 10.1002/celc.202500121

By:

Sudhama, Aishwarya;
Zhang, Chao

Publication type:

Article

Hydrostatic-Pressure Modulation of Band Structure and Elastic Anisotropy in Wurtzite BN, AlN, GaN and InN: A First-Principles DFT Study.

Published in:

Crystals (2073-4352), 2025, v. 15, n. 7, p. 648, doi. 10.3390/cryst15070648

By:

Ez-zejjari, Ilyass;
Ghazi, Haddou El;
Belaid, Walid;
En-nadir, Redouane;
Abboudi, Hassan;
Sali, Ahmed

Publication type:

Article

A Theoretical Study on Electrocatalytic Nitrogen Reduction at Boron-Doped Monolayer/Bilayer Black Phosphorene Edges.

Published in:

Coatings (2079-6412), 2025, v. 51, n. 7, p. 755, doi. 10.3390/coatings15070755

By:

Bao, Wenkai;
Xiong, Jianling;
Xu, Ziwei

Publication type:

Article

125Te and 57Fe nuclear resonance vibrational spectroscopic characterization of intermediate spin state mixed-valent dimers.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-62118-w

By:

Radović, Aleksa;
Henthorn, Justin T.;
Wang, Hongxin;
Prajapat, Deepak;
Sergeev, Ilya;
Nagasawa, Nobumoto;
Yoda, Yoshitaka;
Cramer, Stephen P.;
Cutsail III, George E.

Publication type:

Article

On the nature of the triple hydrogen bond in the cytosine-guanine base pair and its role in the tautomerism.

Published in:

Journal of Chemical Sciences, 2025, v. 137, n. 3, p. 1, doi. 10.1007/s12039-025-02390-x

By:

Nanni, Luca

Publication type:

Article

Structural and biological properties of isoproterenol, comparison with epinephrine and norepinephrine.

Published in:

Journal of Chemical Sciences, 2025, v. 137, n. 3, p. 1, doi. 10.1007/s12039-025-02381-y

By:

Milosavljević, Marija;
Nakarada, Đura;
Gostiljac, Marta;
Marković, Jasmina Dimitrić;
Jevtović, Violeta;
Rakić, Aleksandra;
Dimić, Dušan

Publication type:

Article

The effect of n-type and p-type semiconductors on the photoconversion of colchicine. Experimental and computational study.

Published in:

Journal of Chemical Sciences, 2025, v. 137, n. 3, p. 1, doi. 10.1007/s12039-025-02376-9

By:

Yousef, Fakhri O;
Ghanem, Raed;
Al-Sa'doni, Haitham H;
Almashaqbeh, Omar K;
Mashagba, Baraah M;
Shehadi, Ihsan A;
Al-Qawasmeh, Raed A;
Elmehdi, Hussein M

Publication type:

Article

A Quest for Effective 19 F NMR Spectra Modeling: What Brings a Good Balance Between Accuracy and Computational Cost in Fluorine Chemical Shift Calculations?

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 14, p. 6930, doi. 10.3390/ijms26146930

By:

Ukhanev, Stepan A.;
Rusakov, Yuriy Yu.;
Rusakova, Irina L.

Publication type:

Article

Correction to "Density‐Functional Theory Studies on Photocatalysis and Photoelectrocatalysis: Challenges and Opportunities".

Published in:: 2025
Publication type:: Correction Notice

Amorphous‐to‐Crystalline Transformation for Tunable Synthesis of Single Atom, Cluster, and Nanoparticle Catalysts: Dispersion of Metal Elements (Cu, Co, Ni, Y, Cs) on Holey 2D Ultra‐Thin Al2O3 Nanosheets.

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202402072

By:

Wang, Yaping;
Zhang, Tingshi;
Huang, Xinlian;
Zeng, Yurong;
Wei, Siyuan;
Zhuang, Zanyong;
Zhu, Chongbing;
Yu, Yan

Publication type:

Article

Enhanced Non‐Invasive Radio Frequency Heating Using 2D Pyrite (Pyritene).

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202402066

By:

Rajeev, Karthik;
Ipaves, Bruno;
Campos de Oliveira, Caique;
Punathil Raman, Sreeram;
Kar, Swastik;
S Galvao, Douglas;
Alves da Silva Autreto, Pedro;
Tiwary, Chandra Sekhar

Publication type:

Article

Selective Nitrogen Doping at Hole Edges of Holey Graphene: Enhancing Ionic Transport Mechanisms for High‐Performance Supercapacitors.

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202402038

By:

Isaqu, John Peter;
Huang, Chun‐Wei;
Chih, Jui‐Kung;
Huang, Bo Yan;
Subramani, Mohanapriya;
Tsao, I‐Yu;
Chang, Bor Kae;
Su, Ching Yuan

Publication type:

Article

Graphene Oxide Pre‐Installed with a Covalent Adaptable Network Resulted in a "Nacre‐Like" and "Self‐Healable" Multi‐Layered Interface in Carbon Fiber Laminates.

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202402032

By:

Mandal, Samir;
Samanta, Ketaki;
Debnath, Tanay;
Kumar, Subodh;
Bose, Suryasarathi

Publication type:

Article

N,O Co‐Doped Carbon Spheres Enable Stable Anode‐Less Sodium Metal Batteries.

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202401884

By:

Zhang, Rui;
Zhu, Xiaoxiao;
Xie, Tiancheng;
Jiang, Cairong;
Ma, Jianjun;
Xie, Chunlin;
Ji, Huimin;
Wang, Jin;
Li, Huanhuan;
Wang, Haiyan

Publication type:

Article

Pyridinic‐N Seized Co in Biphasic Nanoarchitecture for Reversible Oxygen Electrocatalysis Enabling Longevous (>1200 h) Aqueous and Dual‐Anion Kosmotropic Electrolyte Stabilized High Power Quasisolid‐State Zn–Air Battery.

Published in:

Small Methods, 2025, v. 9, n. 7, p. 1, doi. 10.1002/smtd.202401874

By:

Das, Srijib;
Bolar, Saikat;
Siddharthan, Erakulan E.;
Pathak, Arupjyoti;
Thapa, Ranjit;
Phadikar, Ujjwal;
Kolya, Haradhan;
Kang, Chun‐Won;
Kuila, Tapas;
Murmu, Naresh Chandra;
Kundu, Aniruddha

Publication type:

Article

Electrochemical Conversion of Confined 1D Sulfur Chains in Li–S Battery.

Published in:

Advanced Sustainable Systems, 2025, v. 9, n. 7, p. 1, doi. 10.1002/adsu.202300308

By:

He, Qianqian;
Jin, Chunqiao;
Jiang, Kai;
Zhai, Pengbo;
Tang, Jianli;
Huo, Liuxiang;
Qiu, Lingxi;
Li, Shubing;
Wei, Juntian;
Dong, Hongliang;
Hu, Zhigao;
Gong, Yongji

Publication type:

Article

Novel purine-linked 1,2,3-triazole derivatives as effective anticancer agents: design, synthesis, docking, DFT, and ADME-T investigations.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-95669-5

By:

Shaik, Khaja Mohiddin;
Pandurangan, Komala;
Allaka, Tejeswara Rao;
Nalla, Seshadri;
Ganta, Srinivas;
Ahmed, Mohammad Z.;
Venkatesan, Srinivasadesikan;
Kishore, Pilli Veera Venkata Nanda

Publication type:

Article

Temperature-tunability of perovskite quasi-bound states in the continuum-metastructure for enhanced terahertz performance and CO2 sensing.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-09961-5

By:

Saadatmand, Seyedeh Bita;
Ahmadi, Vahid

Publication type:

Article

Unlocking Precision in Biomass Conversion Through Functional Ligand Engineering of Lewis Acidic MOFs.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202508256

By:

Xu, Qingchong;
Wang, Xingjie;
Liu, Yao;
Zhao, Lihong;
Peng, Feng;
Ren, Junli

Publication type:

Article

Structural Origin of Spin‐Orbit Splitting of 1P Orbitals of Icosahedral Au13 Superatom Protected by Ligands.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202508151

By:

Ito, Shun;
Koyasu, Kiichirou;
Tsukuda, Tatsuya

Publication type:

Article

Rapid Access to an Enantioenriched Spiro Bisindole Directly from Indole and Acetone.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202507798

By:

Wang, Jing‐Yi;
Lin, Jie;
Zhang, Chaoshen;
Sun, Jianwei

Publication type:

Article

Dynamic Hydrogen Bonding Tuned Enantioselectivity Control in Cobaloxime‐Chiral Amine Cooperative Catalysis.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202506268

By:

Liu, Zhao;
Zhang, Long;
Luo, Sanzhong;
Qi, Xiaotian

Publication type:

Article

Interface Engineering of Branched PdCoPx Nanostructures for High‐Performance Lithium–Oxygen Batteries.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202504924

By:

Xu, Zhiyuan;
Zhang, Yu;
Yu, Hong;
Zhuang, Zewen;
Wang, Xingdong;
Zhang, Jiaqi;
Tan, Xin;
Chen, Chang;
Chen, Xin;
Yuan, Qiuhua;
Chen, Chen

Publication type:

Article

Palladium‐Catalyzed Alkyl Amination of Olefins via Radical‐Polar Crossover at Room Temperature.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202503446

By:

Singh, Anurag;
Pal, Kuntal;
Dutta, Sayan;
Dey, Arnab;
Kancherla, Rajesh;
Maity, Bholanath;
Cavallo, Luigi;
Rueping, Magnus

Publication type:

Article

In Situ Observation of Post‐CO Intermediates to Decode C─C Coupling Pathways in CO2 Electroreduction.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202502740

By:

Sun, Mingxu;
Rocabado, David S. Rivera;
Cheng, Jiamin;
Noguchi, Tomohiro G.;
Donoshita, Masaki;
Matsuu, Takahiro;
Higashi, Manabu;
Fujigaya, Tsuyohiko;
Ishimoto, Takayoshi;
Yamauchi, Miho

Publication type:

Article

Photoredox Catalysts Based on N‐(Hexyl)benzothioxanthene‐3,4‐dicarboximide for Photopolymerization and 3D Printing Under Visible Light.

Published in:

Angewandte Chemie, 2025, v. 137, n. 30, p. 1, doi. 10.1002/ange.202501442

By:

Song, Bin;
Zhang, Yijun;
Liu, Zheng;
Boulay, Pierre;
Dietlin, Céline;
Morlet‐Savary, Fabrice;
Schmitt, Michael;
Gigmes, Didier;
Becht, Jean‐Michel;
Dumur, Frédéric;
Lalevée, Jacques

Publication type:

Article

Electronic and Magnetic Properties of Cobalt Doped SiCNT:A First-Principles Study.

Published in:

Journal of Polytechnic, 2025, v. 28, n. 3, p. 947, doi. 10.2339/politeknik.1536597

By:

RZAYEVA, Sevda;
JAFAROVA, Vusala Nabi

Publication type:

Article

Design principles for density functionals using a linear expansion.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01712-4

By:

Aouina, Ayoub;
Gatti, Matteo;
Reining, Lucia

Publication type:

Article

Computational investigation of electrocatalytic ammonia synthesis on Mo-doped C24N24 fullerene.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06425-5

By:

Junaid, Muhammad;
Karam, Sajid;
Iqbal, Muhammad;
Anjum, Mehran

Publication type:

Article

A DFT study of the hydrolytic degradation mechanisms of iprovalicarb and iprodione: implications in environmental safety.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06424-6

By:

Nelson, Peter N.

Publication type:

Article

Evaluation of thermochemical characteristics of salts with pentazenium cation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06420-w

By:

Khakimov, D. V.;
Voronin, A. A.

Publication type:

Article

Can pristine/modified graphene repair N7-methylated guanine lesions? A DFT study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06419-3

By:

Laskar, Baharul Islam;
Shukla, Pradeep Kumar

Publication type:

Article

Investigation of structural, electronic and toxicity profiles of pyrene, benzo[e]pyrene, and their ozonolysis products by using computational methods.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06418-4

By:

Vadgama, Dhyani;
Shah, Harshil;
Shinde, Satyam;
Srivastava, Rohit

Publication type:

Article

Novel push–pull dyes with cyclic ring spacers (titanol, chromol, ferrol, nickelol, and zinkol): a DFT study for optoelectronic optimization in DSSCs.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06414-8

By:

Zouaoui-Rabah, Mourad;
Elhorri, Abdelkader M.;
Hedidi, Madani;
Mahdjoub–Araibi, Hicham;
Assia, Laib;
Zenati, Mahammed

Publication type:

Article

Coherent electron transport in poly(p-phenylene).

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06413-9

By:

Matsuura, Yukihito

Publication type:

Article

Optoelectronic behavior of spirocyclopentadithiophene in lattice aromatics.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06411-x

By:

Wu, Wang-yang;
Zheng, Zong-xiang;
Wan, Hao-bo;
Mao, Jie;
Wang, Fang-li;
Yang, Lei;
Ali, Mohamad Akbar;
Xie, Ling-hai

Publication type:

Article

The K+/Y3+ cationic exchange in a C5-symmetric metallamacrocyclic scaffold: DFT examination with QTAIM, ELF, MEP approaches and XRD study of the final alaninehydroximate complex.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 7, p. 1, doi. 10.1007/s00894-025-06409-5

By:

Zhigulin, Grigory;
Zabrodina, Galina;
Baranov, Evgeny;
Katkova, Marina;
Ketkov, Sergey

Publication type:

Article