Search Results - DENSITY functional theory

1

Academic Journal

A computational search of the ideal metal fragment for monohapto coordination of dihydrogen.

Authors: Morán-González, Lucía^1,2, Maseras, Feliu¹ fmaseras@iciq.es

Superior Title: Australian Journal of Chemistry. 2023, Vol. 76 Issue 12, p885-892. 8p.

Subject Terms: *METALS, *DENSITY functional theory, *THERMODYNAMICS, *METAL complexes

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2

Academic Journal

Exploration of the mechanism of the condensation reaction of Al(OH)4⁻ with a D-gluconate using density functional theory.

Authors: Gam, Safa^1,2 (AUTHOR), Maghrebi, Khaoula^1,2 (AUTHOR), Alkhaldi, Sultanah³ (AUTHOR), Khemiri, Noura^2,4 (AUTHOR), Abderrabba, Manef² (AUTHOR), Messaoudi, Sabri^1,2,3 (AUTHOR) sabri_messaoudi@yahoo.fr

Superior Title: Structural Chemistry. Oct2023, Vol. 34 Issue 5, p1759-1773. 15p.

Subject Terms: *DENSITY functional theory, *BAYER process

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3

Academic Journal

Outstanding Quadratic to Septic Optical Nonlinearity at Dipolar Alkynylmetal‐Porphyrin Hybrids.

Authors: Wang, Huan^1,2 (AUTHOR), Morshedi, Mahbod¹ (AUTHOR), Kodikara, Mahesh S.³ (AUTHOR), de Coene, Yovan⁴ (AUTHOR), Clays, Koen⁴ (AUTHOR), Zhang, Chi⁵ (AUTHOR), G. Humphrey, Mark¹ (AUTHOR) Mark.Humphrey@anu.edu.au

Superior Title: Angewandte Chemie International Edition. 7/3/2023, Vol. 62 Issue 27, p1-6. 6p.

Subject Terms: *TIME-dependent density functional theory, *CHARGE-transfer transitions, *ZINC porphyrins

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4

Academic Journal

Metal- and ligand-substitution-induced changes in the kinetics and thermodynamics of hydrogen activation and hydricity in a dinuclear metal complex.

Authors: Isegawa, Miho

Superior Title: Dalton Transactions: An International Journal of Inorganic Chemistry; 4/7/2024, Vol. 53 Issue 13, p5966-5978, 13p

Subject Terms: METAL complexes, THERMODYNAMICS, DENSITY functional theory, HYDROGEN, HYDRIDES

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5

Academic Journal

THREE Co(II), Ni(II) AND Cu(II) SCHIFF BASE COMPLEXES INCORPORATING 2-[(4-{[(4-METHYLPHENYL)SULFONOTHIOYL]OXY}PHENYL)METHYLENE] AMINO}BENZOIC ACID: SYNTHESIS, STRUCTURAL, DFT, BIOLOGICAL AND MOLECULAR DOCKING INVESTIGATION.

Authors: Derafa, Wassila, Elkanzi, Nadia A. A., Ali, Ali M., Abdou, Aly

Superior Title: Bulletin of the Chemical Society of Ethiopia; 2024, Vol. 38 Issue 2, p325-346, 22p

Subject Terms: SCHIFF bases, COPPER, MOLECULAR docking, BENZOIC acid, FOURIER transform infrared spectroscopy, AMINOBENZOIC acids, DENSITY functional theory, COORDINATION polymers

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6

Academic Journal

Analyzing the structure of the metal complexes of biologically active azo dye ligand.

Authors: Saleh, Mahmoud G. A., El‐Sayed, Wael A., Zayed, Ehab M., Shawky, Mohamed, Mohamed, Gehad G.

Superior Title: Applied Organometallic Chemistry; Apr2024, Vol. 38 Issue 4, p1-15, 15p

Subject Terms: AZO dyes, METAL complexes, BIOACTIVE compounds, MICROCOCCACEAE, GRAM-negative bacteria, DENSITY functional theory, GRAM-positive bacteria

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7

Academic Journal

Synthesis, characterization, antibacterial, antioxidant activities, density functional theory, and molecular docking studies of new organic metal complexes and links to application of corrosion inhibitors.

Authors: Ahmed, Yasmin M.¹ (AUTHOR) yassmine@sci.cu.edu.eg, Ashmawy, Ashraf M.² (AUTHOR) ashraf_ashmawy2002@azhar.edu.eg, Abbas, Ashraf A.¹ (AUTHOR), Mohamed, Gehad G.^1,3 (AUTHOR)

Superior Title: Applied Organometallic Chemistry. Apr2023, Vol. 37 Issue 4, p1-21. 21p.

Subject Terms: *DENSITY functional theory, *ORGANIC conductors, *MOLECULAR docking, *METAL complexes, *THIADIAZOLES, *MOLAR conductivity, *NUCLEAR magnetic resonance spectroscopy

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8

Academic Journal

Novel NO2 semicarbazone ligand and its metal complexes as VEGFR‐2 inhibitors: Synthesis, spectral characterization, density functional theory calculations, molecular docking, and antimicrobial and antitumor evaluation.

Authors: Salah, Nesma¹ (AUTHOR), Emara, Adel A. A.¹ (AUTHOR), Adly, Omima M. I.¹ (AUTHOR) omima_adly@edu.asu.edu.eg, Taha, Ali¹ (AUTHOR), Nabeel, Asmaa I.¹ (AUTHOR), Aziz, Maged A.² (AUTHOR), Ibrahim, Magdy A.¹ (AUTHOR)

Superior Title: Applied Organometallic Chemistry. Oct2022, Vol. 36 Issue 10, p1-24. 24p.

Subject Terms: *SCHIFF bases, *DENSITY functional theory, *METAL complexes, *MOLECULAR docking, *ELECTRON paramagnetic resonance, *NUCLEAR magnetic resonance, *GRAM-positive bacteria, *CANDIDA albicans

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9

Academic Journal

Determination and gas‐phase stability evaluation of metal complexes by nanoelectrospray ionization and collision‐induced dissociation tandem mass spectrometry.

Authors: Li, Xi, Sawada, Keisuke, Shioji, Hirotaka

Superior Title: Rapid Communications in Mass Spectrometry: RCM; Dec2023, Vol. 37 Issue 24, p1-9, 9p

Subject Terms: COLLISION induced dissociation, TANDEM mass spectrometry, METAL complexes, ELECTROSPRAY ionization mass spectrometry, IONS spectra, DENSITY functional theory

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10

Academic Journal

Experimental and Computational Studies on Uranium Diazomethanediide Complexes.

Authors: Li, Tongyu, Wang, Dongwei, Heng, Yi, Hou, Guohua, Zi, Guofu, Ding, Wanjian, Maron, Laurent, Walter, Marc D.

Superior Title: Angewandte Chemie; 12/11/2023, Vol. 135 Issue 50, p1-8, 8p

Subject Terms: URANIUM, RING formation (Chemistry), IMIDES, DENSITY functional theory, URANIUM compounds, THERMAL stability, METAL complexes

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11

Academic Journal

Energy transfer in metal-exchange binuclear complexes covalently linked by asymmetric ligands.

Authors: Weijun Dai, Shiwen Yu, Wen Xu, Ci Kong, Zining Liu, Hongju Yin, Chixian He, Jian-Jun Liu, Feixiang Cheng

Superior Title: Dalton Transactions: An International Journal of Inorganic Chemistry; 12/7/2023, Vol. 52 Issue 45, p16993-17004, 12p

Subject Terms: LIGANDS, ENERGY transfer, BRIDGING ligands, DENSITY functional theory, METAL complexes, CHARGE transfer

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12

Academic Journal

Structural Characterization, DFT Analysis and Catalysis by Highly Active Cationic Fe(II)‐Cu(I) Complexes in the Green Synthesis of Triazoles in Water.

Authors: Neshat, Abdollah, Kakavand, Meysam, Cheraghi, Mahdi, Balmohammadi, Yaser

Superior Title: ChemistrySelect; 12/5/2023, Vol. 8 Issue 45, p1-9, 9p

Subject Terms: RING formation (Chemistry), TRIAZOLES, CATALYSIS, DENSITY functional theory, COPPER, ULTRAVIOLET-visible spectroscopy, METAL complexes, FURAZANS

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13

Academic Journal

Synthesis, Characterization, Density Functional Theory Studies and Antioxidant Activity of Novel Hydrazone Ligands and their Metal Complexes.

Authors: SULEMAN, VEYAN TAHER, AL-DAHER, ABDUL GHANY MOHAMMED

Superior Title: Oriental Journal of Chemistry; Dec2023, Vol. 39 Issue 6, p1629-1642, 14p

Subject Terms: SCHIFF bases, DENSITY functional theory, METAL complexes, LIGANDS, BENZOYL compounds, MAGNETIC measurements, MAGNETIC moments, HYDRAZINE

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14

Academic Journal

Synthesis, thermodynamic, photophysical and DFT studies of some trivalent metal chelates of a hexadentate tripodal hydroxyquinolinate-based ligand.

Authors: Akbar, Rifat¹ (AUTHOR) bkkanungo@sliet.ac.in, Baral, Minati² (AUTHOR), Kanungo, B. K.¹ (AUTHOR) b.kanungo@gmail.com

Superior Title: Journal of Coordination Chemistry. Jan2018, Vol. 71 Issue 1, p135-154. 20p. 2 Diagrams, 5 Charts, 10 Graphs.

Subject Terms: *THERMODYNAMICS, *DENSITY functional theory, *LIGANDS (Chemistry), *METAL complexes, *CHELATES, *CHEMICAL synthesis

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15

Academic Journal

Near-Infrared Absorption Properties of Neutral Bis(1,2-dithiolene) Platinum(II) Complexes Using Density Functional Theory.

Authors: Luong, Xuan-Hoang¹ (AUTHOR) xuanhoangluong@pusan.ac.kr, Pham, Nguyet N. T.^1,2 (AUTHOR) ptnnguyet@hcmus.edu.vn, An, Kyoung-Lyong³ (AUTHOR) ankl@nanocms.co.kr, Lee, Seong Uk³ (AUTHOR) lsw4004@nanocms.co.kr, Kim, Shi Surk³ (AUTHOR) franz@nanocms.co.kr, Park, Jong S.^1,4 (AUTHOR) ptnnguyet@hcmus.edu.vn, Lee, Seung Geol^1,4 (AUTHOR) ptnnguyet@hcmus.edu.vn

Superior Title: Nanomaterials (2079-4991). May2022, Vol. 12 Issue 10, p1704-1704. 10p.

Subject Terms: *DENSITY functional theory, *PLATINUM, *ABSORPTION spectra, *ABSORPTION, *METAL complexes, *NEAR infrared radiation

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16

Academic Journal

Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies.

Authors: Abu‐Dief, Ahmed M., Said, Musa A., Elhady, Omar, Al‐Abdulkarim, Hessah A., Alzahrani, Seraj, Eskander, Thomas Nady A., El‐Remaily, Mahmoud Abd El Aleem Ali Ali

Superior Title: Applied Organometallic Chemistry; Aug2023, Vol. 37 Issue 8, p1-20, 20p

Subject Terms: BENZOTHIAZOLE, METAL complexes, DENSITY functional theory, CHEMICAL synthesis, METAL ions, CELL growth

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17

Academic Journal

A crystallographic and DFT study on a NHC complex of niobium oxide trifluoride.

Authors: Bortoluzzi, Marco¹ (AUTHOR), Ferretti, Eleonora² (AUTHOR), Marchetti, Fabio^2,3 (AUTHOR) fabio.marchetti1974@unipi.it, Pampaloni, Guido² (AUTHOR), Zacchini, Stefano⁴ (AUTHOR)

Superior Title: Journal of Coordination Chemistry. Sep2016, Vol. 69 Issue 18, p2766-2774. 9p. 7 Diagrams, 3 Charts.

Subject Terms: *METAL complexes, *DENSITY functional theory, *NIOBIUM oxide, *FLUORIDES, *TOLUENE, *HETEROCYCLIC compounds

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18

Academic Journal

Synthesis, spectroscopic characterization and DFT study of dinuclear ruthenium sawhorse-type complexes derived from the reaction of trinuclear aggregates and ( Z )-5-arylidenerhodanines.

Authors: Paredes-Gil, Katherine^1,2,3 (AUTHOR) esperanza.galarza@correounivalle.edu.co, Galarza, Esperanza² (AUTHOR), Cedeño, David L.⁴ (AUTHOR), Insuasty, Braulio⁵ (AUTHOR), Abonia, Rodrigo⁵ (AUTHOR)

Superior Title: Journal of Coordination Chemistry. Aug2016, Vol. 69 Issue 15, p2291-2307. 17p. 10 Diagrams, 5 Charts.

Subject Terms: *RUTHENIUM compound synthesis, *DENSITY functional theory, *SAWHORSES, *METAL complexes, *COORDINATE covalent bond, *ACTIVATION energy

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19

Academic Journal

New heterocyclic Schiff base‐metal complex: Synthesis, characterization, density functional theory study, and antimicrobial evaluation.

Authors: Hashem, Heba E.¹ (AUTHOR) heba.hashem@women.asu.edu.eg, Mohamed, Eslam A.² (AUTHOR), Farag, Ahmed A.² (AUTHOR), Negm, Nabel A.² (AUTHOR), Azmy, Eman A. M.¹ (AUTHOR)

Superior Title: Applied Organometallic Chemistry. Sep2021, Vol. 35 Issue 9, p1-14. 14p.

Subject Terms: *DENSITY functional theory, *SCHIFF bases, *METAL complexes, *PROTON magnetic resonance, *FOURIER transform infrared spectroscopy, *ELEMENTAL analysis, *NUCLEAR magnetic resonance, *STAPHYLOCOCCUS aureus

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20

Academic Journal

Metal complexes of new thiocarbohydrazones of Cu(I), Co(II), and Ni(II); identification by NMR, IR, mass, UV spectra, and DFT calculations.

Authors: Aly, Ashraf A., Abdallah, Elham M., Ahmed, Salwa A., Awad, Mohamed K., Rabee, Mai M., Mostafa, Sara M., Bräse, Stefan

Superior Title: Journal of Sulfur Chemistry; Jun2023, Vol. 44 Issue 3, p282-303, 22p

Subject Terms: COPPER, METAL complexes, FRONTIER orbitals, MOLECULAR shapes, DENSITY functional theory, NUCLEAR magnetic resonance spectroscopy

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