UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

Solvent induced mononuclear and dinuclear mixed ligand Cu() complex: structural diversity, supramolecular packing polymorphism and molecular docking studies

New journal of chemistry, 2020-11, Vol.44 (41), p.1848-1868

2020

Volltextzugriff (PDF)

Post-synthetic modification of supramolecular assemblies of β-diketonato Cu() complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies

CrystEngComm, 2021-06, Vol.23 (24), p.4344-4369

2021

Volltextzugriff (PDF)

In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study

Journal of biomolecular structure & dynamics, 2023-09, p.1-21

2023

Volltextzugriff (PDF)

Investigation of the molecular basis of halogenated Schiff base derivative by combined crystallographic and computational studies

Journal of biomolecular structure & dynamics, 2024-01, p.1-12

2024

Volltextzugriff (PDF)

Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach

Journal of biomolecular structure & dynamics, 2023-12, p.1-19

2023

Volltextzugriff (PDF)

4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2

Journal of biomolecular structure & dynamics, 2022-09, Vol.40 (14), p.6656-6670

2022

Volltextzugriff (PDF)

Crystal structure of SAM‐dependent methyltransferase from Pyrococcus horikoshii

Acta crystallographica. Section F, Structural biology communications, 2017-12, Vol.73 (12), p.706-712

2017

Volltextzugriff (PDF)

Structural elucidation of 1:4:4 stochiometric form of thymine – gallic acid cocrystal hydrate: Hirshfeld surface analysis, 3D energy framework, DFT calculations, and SARS CoV-2 docking studies

Journal of molecular structure, 2023-05, Vol.1280, p.135072, Article 135072

2023

Volltextzugriff (PDF)

PATTERN OF USE OF GASTROPROTECTIVE AGENTS ALONG WITH THE ANTI – INFLAMMATORY AND ANALGESICS DRUGS

Journal of evolution of medical and dental sciences, 2016-01, Vol.5 (1), p.50-54

2016

Volltextzugriff (PDF)

Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues

Journal of molecular structure, 2022-01, Vol.1247, p.131365, Article 131365

2022

Volltextzugriff (PDF)

4,4,4-trifluoro-1-phenylbutane-1,3-dione metal [Cu(II) and Ni(II)] complexes as an superlative antibacterial agent against MRSA: Synthesis, structural quantum-chemical and molecular docking studies

Journal of molecular structure, 2021-11, Vol.1243, p.130774, Article 130774

2021

Volltextzugriff (PDF)

N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

Journal of molecular structure, 2022-11, Vol.1268, p.133657, Article 133657

2022

Volltextzugriff (PDF)

Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach

Journal of molecular structure, 2023-10, Vol.1289, p.135841, Article 135841

2023

Volltextzugriff (PDF)

Unveiling the Crystal Structure and Quantum Properties of 6-bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A Promising Journey towards Predicting its Anticancer Potential

Journal of molecular structure, 2023-12, Vol.1293, p.136266, Article 136266

2023

Volltextzugriff (PDF)

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

Journal of molecular structure, 2024-07, Vol.1307, p.137845, Article 137845

2024

Volltextzugriff (PDF)

N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation

Journal of molecular structure, 2022-11, Vol.1267, p.133476, Article 133476

2022

Volltextzugriff (PDF)

2D hydrogen bonded organic framework (2D-HOF) in benzodioxane-coupled-pyridine as a charge carrier: Synthesis, structural, quantum computational investigation

Journal of molecular structure, 2025-02, Vol.1321, p.139633, Article 139633

2025

Volltextzugriff (PDF)

A new mixed-ligand mononuclear Co(II) complex derived from 4,4,4-trifluoro-1-phenylbutane-1,3-dione and 1,10-phenanthroline: Synthesis, structural elucidation and quantum-computational studies

Journal of molecular structure, 2024-03, Vol.1299, p.137169, Article 137169

2024

Volltextzugriff (PDF)

Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals

Journal of molecular liquids, 2020-10, Vol.315, p.113756, Article 113756

2020

Volltextzugriff (PDF)

Non-covalent interactions orchestrated distinct molecular arrangements along different axes within the novel mixed ligand thorium metal complex: Experimental and theoretical insights

Journal of molecular structure, 2024-05, Vol.1303, p.137486, Article 137486

2024

Volltextzugriff (PDF)

Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives

Journal of molecular structure, 2021-04, Vol.1229, p.129587, Article 129587

2021

Volltextzugriff (PDF)

Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines

Journal of molecular structure, 2020-05, Vol.1207, p.127828, Article 127828

2020

Volltextzugriff (PDF)

Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand

Journal of molecular structure, 2023-01, Vol.1272, p.134146, Article 134146

2023

Volltextzugriff (PDF)

Analysis of supramolecular self-assembly of two chromene derivatives: Synthesis, crystal structure, Hirshfeld surface, quantum computational and molecular docking studies

Journal of molecular structure, 2021-02, Vol.1225, p.129104, Article 129104

2021

Volltextzugriff (PDF)

Regular square planer bis-(4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione)/copper(II) complex: Trans/cis-DFT isomerization, crystal structure, thermal, solvatochromism, hirshfeld surface and DNA-binding analysis

Journal of molecular structure, 2018-04, Vol.1157, p.69-77

2018

Volltextzugriff (PDF)

1 – 25 von 542

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(358)
Mit Volltextzugriff
(403)

Publikationsform

2 weitere anzeigen...

Weniger anzeigen...

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(279)
Life Sciences & Biomedicine
(159)
Humans
(91)
Physical Sciences
(86)
Chemistry
(52)
Technology
(49)
Male
(42)
Female
(40)
Biological And Medical Sciences
(33)
Physics
(28)
Animals
(27)
Biochemistry & Molecular Biology
(26)
Chemistry, Physical
(24)
Adult
(23)
Exact Sciences And Technology
(21)
India
(21)
Medical Sciences
(21)
Middle Aged
(21)
Science & Technology - Other Topics
(21)
Engineering
(19)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(17)
... seit 30 Tagen
(3)

Menü

Weitere Dienste

Einstellungen

Solvent induced mononuclear and dinuclear mixed ligand Cu() complex: structural diversity, supramolecular packing polymorphism and molecular docking studies

Post-synthetic modification of supramolecular assemblies of β-diketonato Cu() complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies

In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study

Investigation of the molecular basis of halogenated Schiff base derivative by combined crystallographic and computational studies

Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach

4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2

Crystal structure of SAM‐dependent methyltransferase from Pyrococcus horikoshii

Structural elucidation of 1:4:4 stochiometric form of thymine – gallic acid cocrystal hydrate: Hirshfeld surface analysis, 3D energy framework, DFT calculations, and SARS CoV-2 docking studies

PATTERN OF USE OF GASTROPROTECTIVE AGENTS ALONG WITH THE ANTI – INFLAMMATORY AND ANALGESICS DRUGS

Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues

4,4,4-trifluoro-1-phenylbutane-1,3-dione metal [Cu(II) and Ni(II)] complexes as an superlative antibacterial agent against MRSA: Synthesis, structural quantum-chemical and molecular docking studies

N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies

Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach

Unveiling the Crystal Structure and Quantum Properties of 6-bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A Promising Journey towards Predicting its Anticancer Potential

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation

2D hydrogen bonded organic framework (2D-HOF) in benzodioxane-coupled-pyridine as a charge carrier: Synthesis, structural, quantum computational investigation

A new mixed-ligand mononuclear Co(II) complex derived from 4,4,4-trifluoro-1-phenylbutane-1,3-dione and 1,10-phenanthroline: Synthesis, structural elucidation and quantum-computational studies

Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals

Non-covalent interactions orchestrated distinct molecular arrangements along different axes within the novel mixed ligand thorium metal complex: Experimental and theoretical insights

Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives

Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines

Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand

Analysis of supramolecular self-assembly of two chromene derivatives: Synthesis, crystal structure, Hirshfeld surface, quantum computational and molecular docking studies

Regular square planer bis-(4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione)/copper(II) complex: Trans/cis-DFT isomerization, crystal structure, thermal, solvatochromism, hirshfeld surface and DNA-binding analysis

Suchergebnisse filtern