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...

Growth, optical, electrical properties and DFT studies on piperidinium 4-nitrophenolate NLO single crystal in acetone

Journal of crystal growth, 2022-03, Vol.582, p.126512, Article 126512

2022

Volltextzugriff (PDF)

Experimental, computational analysis of Butein and Lanceoletin for natural dye-sensitized solar cells and stabilizing efficiency by IoT

Environment, development and sustainability, 2022-06, Vol.24 (6), p.8807-8822

2022

Volltextzugriff (PDF)

Structural, photophysical and optoelectronic activity of triphenylamine-based push–pull chromophores: a theoretical study

Optical and quantum electronics, 2022-12, Vol.54 (12), Article 816

2022

Volltextzugriff (PDF)

Experimental and DFT perspectives: exploring spectral, linear and nonlinear optical properties of p-nitrophenol complex crystal for NLO applications

Journal of materials science. Materials in electronics, 2024-09, Vol.35 (27), p.1796, Article 1796

2024

Volltextzugriff (PDF)

Novel La1−xCaxTi1−yTayO3-δ perovskites with enhanced conductivity for solid oxide fuel cell electrodes

Journal of alloys and compounds, 2022-09, Vol.915, p.165370, Article 165370

2022

Volltextzugriff (PDF)

Toxicity, Pharmacokinetic Profile, and Compound-Protein Interaction Study of Polygonum minus Huds Extract

Applied biochemistry and biotechnology, 2024-05, Vol.196 (5), p.2425-2450

2024

Volltextzugriff (PDF)

Computational, experimental investigations on effect of phosphoric acid to enhance the linear and nonlinear optical properties of hexamine p-nitrophenol crystal

Optical and quantum electronics, 2024, Vol.56 (1), Article 120

2024

Volltextzugriff (PDF)

Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-01, Vol.117, p.216-224

2014

Volltextzugriff (PDF)

Effect of water molecule in the structure, stability, and electronic properties of sulfur trioxide clusters: a computational analysis

Monatshefte für Chemie, 2022-04, Vol.153 (4), p.347-357

2022

Volltextzugriff (PDF)

FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2012-04, Vol.89, p.137-148

2012

Volltextzugriff (PDF)

Temperature-dependent energy storage performance of La2O3-doped(1−x) Bi0.5(Na0.84K0.16)0.5TiO3–xSrTiO3 multifunctional ceramics for piezoelectric sensor applications

Journal of materials research, 2023-11, Vol.38 (22), p.4902-4912

2023

Volltextzugriff (PDF)

Optimising pharmacokinetics via ADMET, bioactivity of Zr substituted samarium-doped ceria nanomaterials

International journal of nanotechnology., 2023, Vol.20 (5/6/7/8/9/10), p.512-522

2023

Volltextzugriff (PDF)

Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

Optical and quantum electronics, 2023-06, Vol.55 (6), Article 490

2023

Volltextzugriff (PDF)

A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril

Journal of inclusion phenomena and macrocyclic chemistry, 2021-08, Vol.100 (3-4), p.217-231

2021

Volltextzugriff (PDF)

Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis

Chemical physics impact, 2023-12, Vol.7, p.100363, Article 100363

2023

Volltextzugriff (PDF)

NBO, HOMO–LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF–DFT computational methods

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-03, Vol.138, p.357-369

2015

Volltextzugriff (PDF)

Growth, spectral, anisotropic, second and third order nonlinear optical studies on potential nonlinear optical crystal anilinium perchlorate (AP) for NLO device fabrications

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015-01, Vol.134, p.517-525

2015

Volltextzugriff (PDF)

Enhanced antifungal properties of the Ag-decorated GO and rGO nanocomposites for medical applications

Bulletin of materials science, 2024-01, Vol.47 (1), Article 27

2024

Volltextzugriff (PDF)

A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis

Journal of molecular modeling, 2019-03, Vol.25 (3), p.56-11, Article 56

2019

Volltextzugriff (PDF)

Insights of structure-based pharmacophore studies and inhibitor design against Gal3 receptor through molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2021-12, Vol.39 (18), p.6987-6999

2021

Volltextzugriff (PDF)

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

Optical and quantum electronics, 2021-08, Vol.53 (8), Article 424

2021

Volltextzugriff (PDF)

Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2018-12, Vol.205, p.95-110

2018

Volltextzugriff (PDF)

Novel ibuprofen prodrug: A possible promising agent for the management of complications of Alzheimer’s disease

Saudi pharmaceutical journal, 2024-01, Vol.32 (1), p.101888-101888, Article 101888

2024

Volltextzugriff (PDF)

Exploring hybrid dihydrogen phosphate systems: Experimental and theoretical investigation

Computational and theoretical chemistry, 2024-08, Vol.1238, p.114678, Article 114678

2024

Volltextzugriff (PDF)

MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Journal of structural chemistry, 2021-09, Vol.62 (9), p.1339-1356

2021

Volltextzugriff (PDF)

1 – 25 von 267

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(183)
Mit Volltextzugriff
(194)

Publikationsform

Sprache

Englisch
(264)
Japanisch
(3)

Erscheinungsjahr

n.n

Thema

Science & Technology
(148)
Physical Sciences
(73)
Technology
(51)
Chemistry
(50)
Life Sciences & Biomedicine
(38)
Dft
(34)
Chemistry, Physical
(24)
Physics
(23)
Chemistry And Materials Science
(21)
Chemistry, Multidisciplinary
(19)
Density Functional Theory
(19)
Computer Science
(17)
Materials Science
(16)
Humans
(15)
Engineering
(14)
Materials Science, Multidisciplinary
(14)
Optical Properties
(14)
Apoptosis
(13)
Optics
(13)
Spectroscopy
(13)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Growth, optical, electrical properties and DFT studies on piperidinium 4-nitrophenolate NLO single crystal in acetone

Experimental, computational analysis of Butein and Lanceoletin for natural dye-sensitized solar cells and stabilizing efficiency by IoT

Structural, photophysical and optoelectronic activity of triphenylamine-based push–pull chromophores: a theoretical study

Experimental and DFT perspectives: exploring spectral, linear and nonlinear optical properties of p-nitrophenol complex crystal for NLO applications

Novel La1−xCaxTi1−yTayO3-δ perovskites with enhanced conductivity for solid oxide fuel cell electrodes

Toxicity, Pharmacokinetic Profile, and Compound-Protein Interaction Study of Polygonum minus Huds Extract

Computational, experimental investigations on effect of phosphoric acid to enhance the linear and nonlinear optical properties of hexamine p-nitrophenol crystal

Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on pycolinaldehyde oxime

Effect of water molecule in the structure, stability, and electronic properties of sulfur trioxide clusters: a computational analysis

FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO–LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene

Temperature-dependent energy storage performance of La2O3-doped(1−x) Bi0.5(Na0.84K0.16)0.5TiO3–xSrTiO3 multifunctional ceramics for piezoelectric sensor applications

Optimising pharmacokinetics via ADMET, bioactivity of Zr substituted samarium-doped ceria nanomaterials

Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies

A computational study on the complexation of bisbenzimidazolyl derivatives with cucurbituril and cyclohexylcucurbituril

Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis

NBO, HOMO–LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF–DFT computational methods

Growth, spectral, anisotropic, second and third order nonlinear optical studies on potential nonlinear optical crystal anilinium perchlorate (AP) for NLO device fabrications

Enhanced antifungal properties of the Ag-decorated GO and rGO nanocomposites for medical applications

A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis

Insights of structure-based pharmacophore studies and inhibitor design against Gal3 receptor through molecular dynamics simulations

Exploring crystal, electronic, optical and NLO properties of ethyl 4-(3,4-dimethoxy phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro pyrimidine-5-carboxylate (MTTHPC)

Synthesis of 5-(5-methyl-benzofuran-3-ylmethyl)-3H- [1, 3, 4] oxadiazole-2-thione and investigation of its spectroscopic, reactivity, optoelectronic and drug likeness properties by combined computational and experimental approach

Novel ibuprofen prodrug: A possible promising agent for the management of complications of Alzheimer’s disease

Exploring hybrid dihydrogen phosphate systems: Experimental and theoretical investigation

MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-p-BENZOQUINONE

Suchergebnisse filtern