Sökresultat - "density functional theory"

The computational density functional theory (DFT) investigating the CO gas adsorption on magnesium porphyrin nanorings (Mg4@PNR4).

Arshadi S; Department of Chemical Engineering, University of Science and Technology of Mazandaran, Behshahr, Iran. Electronic address: chemistry_arshadi@mazust.ac.ir., Behmagham F; Department of Chemistry, Miandoab Branch, Islamic Azad University, Miandoab, Iran. Electronic address: behmagham_farnaz@yahoo.com., Aziz QH; Department of Anesthesia Techniques, Al-Noor University College, Nineveh, Iraq., Al-Shami KR; College of Science, Department of Forensic Sciences, National University of Science and Technology, Dhi Qar, 64001, Iraq., Tariq H; Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq., Ubaid M; Medical Technical College, Al-Farahidi University, Iraq.

Journal Article , 2025

DFT studies on effects of aminopropyl modification on CO 2 adsorption properties of cellulose.

Huang H; College of Energy and Environment, Shenyang Aerospace University, Shenyang 110136, China., Wang W; College of Energy and Environment, Shenyang Aerospace University, Shenyang 110136, China; Key Laboratory of Clean Energy, Liaoning Province, Shenyang 110136, China. Electronic address: cathywwy@sau.edu.cn., Yuan Z; College of Energy and Environment, Shenyang Aerospace University, Shenyang 110136, China., Li S; College of Energy and Environment, Shenyang Aerospace University, Shenyang 110136, China., Zhou C; College of Energy and Environment, Shenyang Aerospace University, Shenyang 110136, China.

Journal Article , 2025

DFT investigation of geometrical, vibrational, elastic, electronic, optical, and thermoelectric properties of aluminum pnictogens compounds.

Kumar P; Materials and Biophysics Group, Department of Physics, Sardar Vallabhbhai National Institute of Technology, Surat, 395007, India. Electronic address: pankajkumar121091@gmail.com., Roy DR; Materials and Biophysics Group, Department of Physics, Sardar Vallabhbhai National Institute of Technology, Surat, 395007, India. Electronic address: drr@phy.svnit.ac.in.

Journal Article , 2025

Exploring the Electronic Interactions of Adenine, Cytosine, and Guanine with Graphene: A DFT Study.

Qasem J; Nanomaterials Research Laboratory, Department of Physics, Vinayakrao Patil Mahavidyalaya, Vaijapur, Dist. Sambhajinagar, Maharashtra, 423701, India.; Department of Physics, Taiz University, Taiz, 380015, Yemen., Lone B; Nanomaterials Research Laboratory, Department of Physics, Vinayakrao Patil Mahavidyalaya, Vaijapur, Dist. Sambhajinagar, Maharashtra, 423701, India.

Journal Article , 2025

Antioxidative Potential of 3-Methoxyluteolin: Density Functional Theory (DFT), Molecular Docking, and Dynamics-A Combined Experimental and Computational Study.

Trang VM; VNU University of Education, Vietnam National University, Hanoi, Cau Giay, Hanoi, Vietnam., Ha NX; Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology (VAST), Cau Giay, Hanoi, Vietnam., Son NT; Institute of Chemistry, Vietnam Academy of Science and Technology (VAST), Cau Giay, Hanoi, Vietnam.; Department of Chemistry, Graduate University of Science and Technology, Vietnam Academy of Science and Technology (VAST), Cau Giay, Hanoi, Vietnam.

Journal Article , 2025

DFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction.

Elbakyan LS; Institute of Chemical Physics after A.B. Nalbandyan of NAS RA, 5/2 P. Sevak St., Yerevan, 0014, Armenia; Institute of Priority Technologies, Volgograd State University, 100 Prospect Universitetsky, Volgograd, 400062, Russia., Hayrapetyan DB; Institute of Chemical Physics after A.B. Nalbandyan of NAS RA, 5/2 P. Sevak St., Yerevan, 0014, Armenia; Russian-Armenian University, 123 Hovsep Emin Str., Yerevan, 0051, Armenia. Electronic address: david.hayrapetyan@rau.am., Mantashyan PA; Institute of Chemical Physics after A.B. Nalbandyan of NAS RA, 5/2 P. Sevak St., Yerevan, 0014, Armenia.

Journal Article , 2025

Exploring the drug delivery capabilities of Nb 2 C MXene functionalized with oxygen and fluorine: A DFT study.

Sakr MAS; Center of Basic Science (CBS), Misr University of Science and Technology (MUST), Egypt. Electronic address: mahmoud.sakr@must.edu.eg., Abdelsalam H; School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China; Theoretical Physics Department, National Research Centre, El-Buhouth Str., Dokki, 12622, Giza, Egypt. Electronic address: hazemabdelhameed@gmail.com., Teleb NH; School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China; Electron Microscope and Thin Films Department, National Research Centre, El-Buhouth Str, Dokki, 12622, Giza, Egypt., Saad MA; Center of Basic Science (CBS), Misr University of Science and Technology (MUST), Egypt., Abd-Elkader OH; Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia., Liu Y; Yancheng Polytechnic College, Yancheng, 224005, China., Zhang Q; School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China. Electronic address: qfangzhang@gmail.com.

Journal Article , 2025

Computational investigation of graphyne monolayer as a promising carrier for anticancer drug delivery.

Al-Qaaneh AM; Faculty of Allied Medical Sciences, Al-Balqa Applied University (BAU), Al-Salt 19117, Jordan; Department of Pharmaceutical Technology, Faculty of Pharmacy, Jordan University of ‎Science and Technology (JUST), Irbid 22110, Jordan. Electronic address: Ayman.alqennh@bau.edu.jo., Abosaoda MK; College of Pharmacy, The Islamic University, Najaf, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic ‎University of Al Diwaniyah, Al Diwaniyah, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic ‎University of Babylon, Babylon, Iraq., Baldaniya L; Marwadi University Research Center, Department of Pharmacy, Faculty of Health Sciences ‎ Marwadi University, Rajkot, Gujarat 360003, India., Hamid JA; Management and Science University, Shah Alam, Selangor, Malaysia., Sabarivani A; Department of Biomedical, Sathyabama Institute of Science and Technology, Chennai, Tamil ‎Nadu, India., Panigrahi R; Department of Microbiology, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be ‎University), Bhubaneswar, Odisha 751003, India., Shankhyan A; Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and ‎Technology, Chitkara University, Rajpura, Punjab 140401, India., Alajmi MF; Department of Allied Science, Graphic Era Hill University, Dehradun, India; Graphic Era Deemed to be University, Dehradun, Uttarakhand, India., Bekhit MM; Department of Pharmaceutics, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia.

Journal Article , 2025

Application of Density Functional Theory to Molecular Engineering of Pharmaceutical Formulations.

Guan H; National Institute for Food and Drug Control, Beijing 100050, China., Sun H; National Institute for Food and Drug Control, Beijing 100050, China., Zhao X; National Institute for Food and Drug Control, Beijing 100050, China.

Journal Article; Review , 2025

DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi 2 O 3 oxide materials for photocatalytic applications.

Fahim F; Institute of Chemistry, Baghdad ul Jadeed Campus, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Ramzan M; Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Mukhtar MW; Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Nazeer Z; Institute of Chemistry, Baghdad ul Jadeed Campus, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan., Akhtar MN; Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan. Electronic address: majid.akhtar@iub.edu.pk., Katubi KM; Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia., Al-Buriahi MS; Department of Physics, Sakarya University, Sakarya, Turkey., Ullah S; Department of Chemistry, College of Science, King Khalid University, Abha, 61413, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.

Journal Article , 2025

Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study.

Yang Y; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China., Miao X; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China., Liu C; School of Information Science and Technology, Dalian Maritime University, Dalian, 116026, People's Republic of China. Electronic address: chuanlongliu@dlmu.edu.cn., Huang Y; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China., Li L; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China., Zeng L; Navigation College, Dalian Maritime University, Dalian, 110626, People's Republic of China., Li J; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China. Electronic address: 20031118a@dlmu.edu.cn., Sun H; Marine Engineering College, Dalian Maritime University, Dalian, 110626, People's Republic of China., Gong M; Houston International Institute, Dalian Maritime University, Dalian, 110626, People's Republic of China. Electronic address: gmjs2220222647@dlmu.edu.cn.

Journal Article , 2025

The impact of increasing Zr dopant concentration in Ruddlesden Popper perovskite to enhance Resistive Random-Access Memory performance: Using the DFT method.

Hussain F; Materials Simulation Research Laboratory (MSRL), Institute of Physics, Bahauddin Zakariya University Multan Pakistan, 60800, Pakistan. Electronic address: fayyazhussain248@yahoo.com., Arooj A; Department of Energy Science and Engineering, DGIST, Daegu Gyeongbuk Institute of Science and Technology, 42988, Republic of Korea., Imran M; Department of Physics, Govt. College University Faisalabad, 38000, Pakistan., Tighezza AM; Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia., Rasheed U; Materials Simulation Research Laboratory (MSRL), Institute of Physics, Bahauddin Zakariya University Multan Pakistan, 60800, Pakistan., Khalil RMA; Materials Simulation Research Laboratory (MSRL), Institute of Physics, Bahauddin Zakariya University Multan Pakistan, 60800, Pakistan., Ehsan MF; Department of Civil and Environmental Engineering, Northeastern University, Boston, 02115, MA, USA.

Journal Article , 2025

DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug.

Jardan YAB; Department of Pharmaceutics, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia., Sead FF; Department of Dentistry, College of Dentistry, The Islamic University, Najaf, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq; Department of Medical Analysis, Medical Laboratory Technique College, The Islamic University of Babylon, Babylon, Iraq., Sur D; Marwadi University Research Center, Department of Chemical Engineering, Faculty of Engineering & Technology, Marwadi University, Rajkot-360003, Gujarat, India., Ballal S; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to Be University), Bangalore, Karnataka, India. Electronic address: suhasballal37@gmail.com., Singh A; Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India., Krithiga T; Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India., Kubaev A; Department of Maxillofacial Surgery, Samarkand State Medical University, 18 Amir Temur Street, Samarkand, 140100, Uzbekistan., Ray S; Department of Biochemistry, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to Be University), Bhubaneswar, Odisha-751003, India., Bekhit MM; Department of Pharmaceutics, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia.

Journal Article , 2025

Mechanism of cyclization-degradation of silazanes: A DFT study.

Ding YQ; School of Chemistry and Chemical Engineering, Qilu University of Technology, Jinan, Shandong, 250353, PR China. Electronic address: dyq@qlu.edu.cn., Mou QH; Advanced Materials Institute, Shandong Academy of Science, Jinan, Shandong, 250014, PR China., Wang T; School of Chemistry and Chemical Engineering, Qilu University of Technology, Jinan, Shandong, 250353, PR China., Zhang J; School of Chemistry and Chemical Engineering, Qilu University of Technology, Jinan, Shandong, 250353, PR China.

Journal Article , 2025

Benchmark CCSD(T) and Density Functional Theory Calculations of Biologically Relevant Catecholic Systems.

Harle J; School of Chemistry, University of Birmingham, Birmingham B15 2TT, U.K., Cafiero M; School of Chemistry Food and Pharmacy, University of Reading, Reading RG6 6AH, U.K.

Journal Article , 2025

Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives.

Korotenko V; Thermal Separation Processes, TUHH, Denickestraße 22, 21073 Hamburg, Germany.; Department of Chemistry, LMU München, Butenandtstrasse 5-13, 81377 München, Germany., Langrzyk P; Laboratory of Asymmetric Catalysis and Synthesis (LACS), EPFL, CH-1015 Lausanne, Switzerland.; Department of Chemistry, LMU München, Butenandtstrasse 5-13, 81377 München, Germany., Zipse H; Department of Chemistry, LMU München, Butenandtstrasse 5-13, 81377 München, Germany.

Journal Article , 2025

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug.

Hsu CY; Thunderbird School of Global Management, Arizona State University Tempe Campus, Phoenix, Arizona, 85004, USA., Mohammed MH; Medical Laboratory Techniques Department, College of Health and Medical Technology, Al-Maarif University, Anbar, Iraq. Electronic address: mohammedhashimmohammed017@gmail.com., Sur D; Marwadi University Research Center, Department of Chemical Engineering, Faculty of Engineering & Technology, Marwadi University, Rajkot, 360003, Gujarat, India., Ballal S; Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, India., Singh A; Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, 140401, Punjab, India., Krithiga T; Department of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India., Ray S; Department of Biochemistry, IMS and SUM Hospital, Siksha 'O' Anusandhan (Deemed to be University), Bhubaneswar, Odisha, 751003, India., Ridha-Salman H; College of Pharmacy, Al-Mustaqbal University, Babylon, 51001, Iraq., Almehizia AA; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh, 11451, Saudi Arabia.

Journal Article , 2025

DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCs.

Taouti MM; Laboratoire Matériaux, Systèmes Énergétiques, Énergies Renouvelables et gestion de l'Énergie (LMSEERGE). Université Amar Telidji de Laghouat. Bd des Martyrs BP37G, Laghouat, 03000, Algeria., Selmane N; Laboratoire Matériaux, Systèmes Énergétiques, Énergies Renouvelables et gestion de l'Énergie (LMSEERGE). Université Amar Telidji de Laghouat. Bd des Martyrs BP37G, Laghouat, 03000, Algeria. Electronic address: n.selmane@lagh-univ.dz., Cheknane A; Laboratoire Matériaux, Systèmes Énergétiques, Énergies Renouvelables et gestion de l'Énergie (LMSEERGE). Université Amar Telidji de Laghouat. Bd des Martyrs BP37G, Laghouat, 03000, Algeria. Electronic address: a.cheknane@mail.lagh-univ.dz., Benaya N; Plateau Technique d'analyse Physico-chimique-laghouat-(PTAPC-L), Université Amar Telidji de Laghouat. Bd des Martyrs BP37G, Laghouat, 03000, Algeria., Hilal HS; SSERL, Department of Chemistry, An-Najah National University, Nablus, P400, Palestine. Electronic address: hshilal@najah.edu.

Journal Article , 2025

Strategic control of electron donation in D-A-π-A dyes: Insights from DFT calculations for enhanced DSSC and NLO performance.

Alolyan RA; King Abdulaziz University, Chemistry Department, Faculty of Science, P.O. Box 42805 Jeddah 21589, Saudi Arabia., Wazzan N; King Abdulaziz University, Chemistry Department, Faculty of Science, P.O. Box 42805 Jeddah 21589, Saudi Arabia. Electronic address: nwazzan@kau.edu.sa.

Journal Article , 2025

Fluorescent Schiff Bases with Phenothiazine and Coumarin Moieties: Synthesis, Characterization, Photophysical, Electrochemical, Computational and Biological Studies.

Doddagaddavalli MA; Department of Chemistry, Karnatak University, Dharwad, 580 003, Karnataka, India., Madar M; Department of Physics, Vijaya Mahantesh Krupaposhit S.R.Vastrad Arts, Science and V.S Bellihal Commerce College, Hungund, 587118, Karnataka, India., Seetharamappa J; Department of Chemistry, Karnatak University, Dharwad, 580 003, Karnataka, India. drjseetharamappa@kud.ac.in.

Journal Article , 2025