Works matching Chemical bond angles and lengths

Results: 24

Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D3-receptor agonists.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 8, p. 935, doi. 10.1002/(SICI)1096-987X(199806)19:8<935::AID-JCC12>3.0.CO;2-6

By:

Gaedt, Katrin;
Höltje, Hans-Dieter

Publication type:

Article

Synchrotron X‐ray Electron Density Analysis of Chemical Bonding in the Graphitic Carbon Nitride Precursor Melamine.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202201295

By:

Vosegaard, Emilie S.;
Thomsen, Maja K.;
Krause, Lennard;
Grønbech, Thomas B. E.;
Mamakhel, Aref;
Takahashi, Seiya;
Nishibori, Eiji;
Iversen, Bo B.

Publication type:

Article

Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06343-6

By:

Pan, Jiaoni;
Zhao, Jinfeng;
Chen, Jiahe

Publication type:

Article

Spectral analysis of acetylcholine halides by density functional theory calculations.

Published in:

Journal of Structural Chemistry, 2013, v. 54, n. 2, p. 321, doi. 10.1134/S0022476613020078

By:

Karakaya, M.;
Ucun, F.

Publication type:

Article

Quantum Chemical Investigation of a Series of 5-substituted 2,4-thiazolidinedione Derivatives as Antineurodegenerative Agents.

Published in:

Erzincan University Journal of Science & Technology, 2021, v. 14, n. 1, p. 93, doi. 10.18185/erzifbed.856269

By:

Sabancı, Nazmiye

Publication type:

Article

Structural elucidation and molecular docking of ferulic acid from Parthenium hysterophorus possessing COX-2 inhibition activity.

Published in:

3 Biotech, 2015, v. 5, n. 4, p. 541, doi. 10.1007/s13205-014-0253-6

By:

Kumar, Naresh;
Pruthi, Vikas

Publication type:

Article

The nonlinear optical properties of AlPc-Cl organic compound using DFT and TD-DFT analysis, as well as filter optical-electrical properties.

Published in:

Journal of Nonlinear Optical Physics & Materials, 2023, v. 32, n. 4, p. 1, doi. 10.1142/S0218863523500352

By:

Benhaliliba, M.;
Ahmed, A. Ben;
Ayeshamariam, A.

Publication type:

Article

Statistical Distributions of Physical Characteristics of Molecules with Casimir Force in the Transfer of Admixtures in Nanoscale Volumes.

Published in:

Journal of Applied Mathematics, 2019, p. 1, doi. 10.1155/2019/7915780

By:

Uvarova, Liudmila;
Babarin, Sergey

Publication type:

Article

Synthesis, structural interpretation, DFT, molecular docking, antimicrobial assessment and cytotoxic profiling of a cadmium(II) hydroxamate complex: in vitro and in silico investigations.

Published in:

Journal of Coordination Chemistry, 2024, v. 77, n. 12-14, p. 1645, doi. 10.1080/00958972.2024.2381630

By:

Sharma, Shubham;
Thakur, Maridula;
Kumari, Meena

Publication type:

Article

Effect of High Pressures on Exchange and Hyperfine Interactions in Rare-Earth Orthoferrites.

Published in:

Journal of Experimental & Theoretical Physics, 2000, v. 90, n. 2, p. 330, doi. 10.1134/1.559108

By:

Gavrilyuk, A. G.;
Stepanov, G. N.;
Lyubutin, I. S.;
Stepin, A. S.;
Troyan, I. A.;
Sidorov, V. A.;
Palosz, B.;
Stel’makh, S.;
Winzenick, M.

Publication type:

Article

POLYHEDRONS ARE VERY DIFFERENT IN PROPERTIES FROM THE BODIES OF ARCHIMEDES AND THEIR HIGH-DIMENSIONAL ANALOGS.

Published in:

Journal of Nature Science & Sustainable Technology, 2021, v. 15, n. 3, p. 97

By:

Zhizhin, Gennadiy Vladimirovich

Publication type:

Article

FIXED TRIANGLE IN Bi2-XPbXSr2CaCu2O8+Y AND Bi2-XPbXSr2Ca2Cu3O10+Y SYSTEMS.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2013, v. 27, n. 15, p. 1, doi. 10.1142/S0217979213620154

By:

GUO, C. Q.;
ZHANG, C. Y.;
HAO, S. J.;
JIN, W. T.;
ZHANG, H.

Publication type:

Article

DFT CALCULATIONS ON THE MOLECULAR GEOMETRY, ELECTRONIC STRUCTURE AND INTERMOLECULAR INTERACTIONS FOR THE IONIC SALT HYDRATE Cs2Ni(SeO4)2.4H2O.

Published in:

Journal of Chemical Technology & Metallurgy, 2021, v. 56, n. 3, p. 467

By:

Tankov, Ivaylo;
Yankova, Rumyana

Publication type:

Article

Coordinated metal complexes with curcumin Schiff base: Synthesis, investigation, antibacterial screening, antioxidant studies, molecular docking and density function theory calculations.

Published in:

Applied Organometallic Chemistry, 2024, v. 38, n. 3, p. 1, doi. 10.1002/aoc.7346

By:

Deghadi, Reem G.;
Elgendi, Mostafa A.;
Omar, Mohamed M.;
Mohamed, Gehad G.;
Ahmed, Yasmin M.

Publication type:

Article

Synthesis, characterization, DNA binding, and biological action of dimedone arylhydrazone chelates.

Published in:

Applied Organometallic Chemistry, 2022, v. 36, n. 4, p. 1, doi. 10.1002/aoc.6576

By:

El‐Bindary, Mohamed A.;
El‐Bindary, Ashraf A.

Publication type:

Article

Structural characterization, spectroscopic studies, and molecular docking studies on metal complexes of new hexadentate cyclic peptide ligand.

Published in:

Applied Organometallic Chemistry, 2022, v. 36, n. 2, p. 1, doi. 10.1002/aoc.6515

By:

Moustafa, Gaber;
Sabry, Eman;
Zayed, Ehab M.;
Mohamed, Gehad G.

Publication type:

Article

Synthesis, characterization, antimicrobial, and docking study of novel 1‐(furanyl)‐3‐(pyrrolyl)propenone‐based ligand and its chelates of 3d‐transition metal ions.

Published in:

Applied Organometallic Chemistry, 2022, v. 36, n. 1, p. 1, doi. 10.1002/aoc.6489

By:

Zayed, Ehab M.;
Zayed, Mohamed A.;
Radwan, Mohamed A. A.;
Alminderej, Fahad M.

Publication type:

Article

Synthesis, spectroscopic, thermal properties, Calf thymus DNA binding and quantum chemical studies of M(II) complexes.

Published in:

Applied Organometallic Chemistry, 2018, v. 32, n. 5, p. 1, doi. 10.1002/aoc.4281

By:

Morgan, Sh.M.;
Diab, M. A.;
El‐Sonbati, A. Z.

Publication type:

Article

Synthesis, molecular geometry, spectroscopic studies and thermal properties of Co(II) complexes.

Published in:

Applied Organometallic Chemistry, 2018, v. 32, n. 4, p. 1, doi. 10.1002/aoc.4305

By:

Morgan, Sh.M.;
Diab, M. A.;
El‐Sonbati, A. Z.

Publication type:

Article

Metal complexes of chalcone analogue: Synthesis, characterization, DNA binding, molecular docking and antimicrobial evaluation.

Published in:

Applied Organometallic Chemistry, 2018, v. 32, n. 1, p. n/a, doi. 10.1002/aoc.3951

By:

Atlam, Faten M.;
El‐Nahass, Marwa N.;
Bakr, Eman A.;
Fayed, Tarek A.

Publication type:

Article

Synthesis of 8-hydroxyquinolium chloroacetate and synthesis of complexes derived from 8-hydroxyquinoline, and characterization, density functional theory and biological studies.

Published in:

Applied Organometallic Chemistry, 2015, v. 29, n. 4, p. 200, doi. 10.1002/aoc.3265

By:

Mlahi, Mosaad R.;
Afsah, Elsayed M.;
Negm, Amr;
Mostafa, Mohsen M.

Publication type:

Article

Quaternary Ammonium Salts from Hydrolyzed Fatty Oil Based on Novel Tertiary Amines Used as Corrosion Inhibitors for Pipelines Carbon Steel at Acid Job in Petroleum Industry.

Published in:

Journal of Dispersion Science & Technology, 2012, v. 33, n. 9, p. 1307, doi. 10.1080/01932691.2011.613705

By:

Al-Sabagh, A.M.;
Kandile, N.G.;
Amer, Nahed;
Ramadan, Omaima;
Khamis, E.A.

Publication type:

Article

Synthesis and Theoretical Analyses of Novel 5-mercapto-2-(5-methyl-furan-2-ylmethylidenamino)-1,3,4-thiadiazole Molecule.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019, v. 9, n. 2, p. 1023, doi. 10.21597/jist.542004

By:

KOTAN, Gül;
MEDETALĠBEYOĞLU, Hilal;
BEYTUR, Murat;
AKYILDIRIM, Onur;
YÜKSEK, Haydar

Publication type:

Article

(Pentamethylcyclopentadienyl)chloridoiridium(III) Complex Bearing Bidentate Ph 2 PCH 2 CH 2 SPh-κ P ,κ S Ligand.

Published in:

Biomolecules (2218-273X), 2024, v. 14, n. 4, p. 420, doi. 10.3390/biom14040420

By:

Ludwig, Gerd;
Ranđelović, Ivan;
Dimić, Dušan;
Komazec, Teodora;
Maksimović-Ivanić, Danijela;
Mijatović, Sanja;
Rüffer, Tobias;
Kaluđerović, Goran N.

Publication type:

Article

Works matching Chemical bond angles and lengths

Consistent valence force-field parameterization of bond lengths and angles with quantum chemical ab initio methods applied to some heterocyclic dopamine D<sub>3</sub>-receptor agonists.

Synchrotron X‐ray Electron Density Analysis of Chemical Bonding in the Graphitic Carbon Nitride Precursor Melamine.

Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.

Spectral analysis of acetylcholine halides by density functional theory calculations.

Quantum Chemical Investigation of a Series of 5-substituted 2,4-thiazolidinedione Derivatives as Antineurodegenerative Agents.

Structural elucidation and molecular docking of ferulic acid from Parthenium hysterophorus possessing COX-2 inhibition activity.

The nonlinear optical properties of AlPc-Cl organic compound using DFT and TD-DFT analysis, as well as filter optical-electrical properties.

Statistical Distributions of Physical Characteristics of Molecules with Casimir Force in the Transfer of Admixtures in Nanoscale Volumes.

Synthesis, structural interpretation, DFT, molecular docking, antimicrobial assessment and cytotoxic profiling of a cadmium(II) hydroxamate complex: in vitro and in silico investigations.

Effect of High Pressures on Exchange and Hyperfine Interactions in Rare-Earth Orthoferrites.

POLYHEDRONS ARE VERY DIFFERENT IN PROPERTIES FROM THE BODIES OF ARCHIMEDES AND THEIR HIGH-DIMENSIONAL ANALOGS.

FIXED TRIANGLE IN Bi<sub>2-X</sub>Pb<sub>X</sub>Sr<sub>2</sub>CaCu<sub>2</sub>O<sub>8+Y</sub> AND Bi<sub>2-X</sub>Pb<sub>X</sub>Sr<sub>2</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10+Y</sub> SYSTEMS.

DFT CALCULATIONS ON THE MOLECULAR GEOMETRY, ELECTRONIC STRUCTURE AND INTERMOLECULAR INTERACTIONS FOR THE IONIC SALT HYDRATE Cs<sub>2</sub>Ni(SeO<sub>4</sub>)<sub>2</sub>.4H<sub>2</sub>O.

Coordinated metal complexes with curcumin Schiff base: Synthesis, investigation, antibacterial screening, antioxidant studies, molecular docking and density function theory calculations.

Synthesis, characterization, DNA binding, and biological action of dimedone arylhydrazone chelates.

Structural characterization, spectroscopic studies, and molecular docking studies on metal complexes of new hexadentate cyclic peptide ligand.

Synthesis, characterization, antimicrobial, and docking study of novel 1‐(furanyl)‐3‐(pyrrolyl)propenone‐based ligand and its chelates of 3d‐transition metal ions.

Synthesis, spectroscopic, thermal properties, Calf thymus DNA binding and quantum chemical studies of M(II) complexes.

Synthesis, molecular geometry, spectroscopic studies and thermal properties of Co(II) complexes.

Metal complexes of chalcone analogue: Synthesis, characterization, DNA binding, molecular docking and antimicrobial evaluation.

Synthesis of 8-hydroxyquinolium chloroacetate and synthesis of complexes derived from 8-hydroxyquinoline, and characterization, density functional theory and biological studies.

Quaternary Ammonium Salts from Hydrolyzed Fatty Oil Based on Novel Tertiary Amines Used as Corrosion Inhibitors for Pipelines Carbon Steel at Acid Job in Petroleum Industry.

Synthesis and Theoretical Analyses of Novel 5-mercapto-2-(5-methyl-furan-2-ylmethylidenamino)-1,3,4-thiadiazole Molecule.

(Pentamethylcyclopentadienyl)chloridoiridium(III) Complex Bearing Bidentate Ph 2 PCH 2 CH 2 SPh-κ P ,κ S Ligand.