UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Theoretical chemistry accounts, 2023, Vol.142 (1), Article 4

2023

Link zum Volltext

Theoretical Study of Absorption and Emission Properties of Green and Yellow Emitting Iridium(III) Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (42), p.11861-11865

2011

Link zum Volltext

Verfügbarkeit prüfen

A novel carbon/germanium conic structure: theoretical study using density functional theory

Bulletin of materials science, 2020-12, Vol.43 (1), p.160, Article 160

2020

Link zum Volltext

Verfügbarkeit prüfen

Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

Inorganica Chimica Acta, 2020-05, Vol.504, p.119436, Article 119436

2020

Link zum Volltext

Verfügbarkeit prüfen

Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

Progress in reaction kinetics and mechanism, 2020-05, Vol.45, p.146867831986447

2020

Link zum Volltext

Verfügbarkeit prüfen

Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

Indian journal of chemistry. Section A, Inorganic, physical, theoretical & analytical, 2021-09, Vol.60 (9)

2021

Link zum Volltext

Verfügbarkeit prüfen

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Bulletin of materials science, 2021-09, Vol.44 (3), p.220, Article 220

2021

Link zum Volltext

Verfügbarkeit prüfen

Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Journal of coordination chemistry, 2023-03, Vol.76 (5-6), p.798-829

2023

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates

Journal of molecular modeling, 2014-06, Vol.20 (6), p.2302-2302, Article 2302

2014

Link zum Volltext

Verfügbarkeit prüfen

Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents

Progress in reaction kinetics and mechanism, 2019-05, Vol.44 (2), p.143-156

2019

Link zum Volltext

Verfügbarkeit prüfen

Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivativesElectronic supplementary information (ESI) available: NMR spectroscopic data for all the reported compounds 4a-f; chiral-HPLC analysis of compounds 4c and 4e; single-crystal X-ray diffraction data (CIF files and checkCIF reports) and additional crystallographic details for compounds 4b, 4e and 4f. CCDC 1527913-1527915. For ESI and crystallographic data in CIF or other electronic format see DOI

2017-09

Link zum Volltext

Verfügbarkeit prüfen

Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivatives

New journal of chemistry, 2017, Vol.41 (19), p.10790-10798

2017

Link zum Volltext

Verfügbarkeit prüfen

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Journal of molecular modeling, 2013-02, Vol.19 (2), p.581-588

2013

Link zum Volltext

Verfügbarkeit prüfen

Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

Open journal of physical chemistry, 2011-08, Vol.1 (2), p.37-44

2011

Link zum Volltext

Verfügbarkeit prüfen

A theoretical study on proton transfer in the mutarotation of sugars

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (12), p.2707-2713

2000

Link zum Volltext

Verfügbarkeit prüfen

Proton-Assisted Electron Transfer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-12, Vol.102 (50), p.10333-10339

1998

Link zum Volltext

Verfügbarkeit prüfen

Proton Assisted Electron Transfer

Advances in Quantum Chemistry, 1999, Vol.36, p.301-322

1999

Link zum Volltext

Verfügbarkeit prüfen

1 – 17 von 17

Suche als RSS-Feed

Aktive Filter

KollektionElsevier Journal Backfiles on ScienceDirect (DFG Nationallizenzen)

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(16)
Mit Volltextzugriff
(16)

Publikationsform

Artikel
(16)
Buchkapitel
(1)

Sprache

Englisch
(17)
Japanisch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(13)
Chemistry
(12)
Physical Sciences
(12)
Density Functional Theory
(9)
Chemistry, Physical
(6)
Chemistry And Materials Science
(5)
Dft
(5)
Chemistry, Multidisciplinary
(4)
Ligands
(4)
Chemical Sciences
(3)
Physical Chemistry
(3)
Physics
(3)
Physics, Atomic, Molecular & Chemical
(3)
Technology
(3)
Theoretical And Computational Chemistry
(3)
Antiinfectives And Antibacterials
(2)
Biochemistry & Molecular Biology
(2)
Biophysics
(2)
Carbon Nanotubes
(2)
Catalysis
(2)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Theoretical Study of Absorption and Emission Properties of Green and Yellow Emitting Iridium(III) Complexes

A novel carbon/germanium conic structure: theoretical study using density functional theory

Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

Fluorine and chlorine gas storage by confinement inside Boron Nitrogen Nanotubes

In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors

Novel oxazolidinone zinc(II) complexes as antibacterial and anti-SARS-CoV-2 agents: synthesis, characterization, DFT calculations, ADMET, in silico molecular docking and biological activities

Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates

Proton transfer in the benzimidazolone and benzimidazolthione tautomerism process catalyzed by polar protic solvents

Organobase catalysed one-pot exo-selective synthesis of meso-spiro[cyclohexanone-pyrandione] derivatives

Insight on the interaction of polychlorobiphenyl with nucleic acid–base

Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide

A theoretical study on proton transfer in the mutarotation of sugars

Proton-Assisted Electron Transfer

Proton Assisted Electron Transfer

Aktive Filter

Suchergebnisse filtern