UB Paderborn / Katalog / Suche / in CDI

N–H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study

Organometallics, 2015-08, Vol.34 (16), p.3959-3966

2015

Link zum Volltext

Verfügbarkeit prüfen

Dissociation Mode of the O–H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

International journal of molecular sciences, 2023-02, Vol.24 (3), p.2923

2023

Link zum Volltext

Verfügbarkeit prüfen

Synthesis of Silver nanoparticles (AgNPs) with Antibacterial Activity

Journal of physics. Conference series, 2017-06, Vol.850 (1), p.12023

2017

Link zum Volltext

Verfügbarkeit prüfen

A DFT study on natural sensitizers with donor-π-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114450, Article 114450

2024

Link zum Volltext

Verfügbarkeit prüfen

Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods

Computational and theoretical chemistry, 2022-08, Vol.1214, p.113758, Article 113758

2022

Link zum Volltext

Verfügbarkeit prüfen

Silver Nanoparticles Obtained by Aqueous or Ethanolic Aloe vera Extracts: An Assessment of the Antibacterial Activity and Mercury Removal Capability

Journal of nanomaterials, 2018-01, Vol.2018, p.1-7

2018

Link zum Volltext

Verfügbarkeit prüfen

Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins

ACS omega, 2022-12, Vol.7 (50), p.45991-46002

2022

Link zum Volltext

Verfügbarkeit prüfen

Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy

Molecules (Basel, Switzerland), 2022-03, Vol.27 (6), p.2003

2022

Link zum Volltext

Verfügbarkeit prüfen

Kalanchoe daigremontiana leaf extract: A green stabilizing agent in synthesis of Silver Nanoparticles

Journal of physics. Conference series, 2019-06, Vol.1247 (1), p.12019

2019

Link zum Volltext

Verfügbarkeit prüfen

A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

Journal of physical organic chemistry, 2009-10, Vol.22 (10), p.971-977

2009

Link zum Volltext

Verfügbarkeit prüfen

Dissociation Mode of the O-H Bond in Betanidin, pK a -Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

International journal of molecular sciences, 2023-02, Vol.24 (3)

2023

Link zum Volltext

Verfügbarkeit prüfen

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study

International journal of chemical kinetics, 2016-01, Vol.48 (1), p.23-31

2016

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

Journal of physical organic chemistry, 2005-02, Vol.18 (2), p.134-141

2005

Link zum Volltext

Verfügbarkeit prüfen

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (50), p.14008-14013

2009

Link zum Volltext

Verfügbarkeit prüfen

Thermal decomposition of 4-hydroxy-2-butanone in m-xylene solution: Experimental and computational study

International journal of chemical kinetics, 2012-06, Vol.44 (6), p.407-413

2012

Link zum Volltext

Verfügbarkeit prüfen

Experimental and theoretical determination of the antioxidant properties of isoespintanol (2-isopropyl-3,6-dimethoxy-5-methylphenol)

Journal of molecular structure, 2008-04, Vol.877 (1), p.1-6

2008

Link zum Volltext

Verfügbarkeit prüfen

Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-09, Vol.109 (34), p.7832-7838

2005

Link zum Volltext

Verfügbarkeit prüfen

Testing industrial laboratory dispersion method of Multi-Walled Carbon Nanotubes (MWCNTs) in aqueous medium

Journal of physics. Conference series, 2019-06, Vol.1247 (1), p.12011

2019

Link zum Volltext

Verfügbarkeit prüfen

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study: ELIMINATION REACTION OF ETHYL (5-CYANOMETHYL-1,3,4-THIADIAZOL-2-YL)CARBAMATE

International journal of chemical kinetics, 2016-01, Vol.48 (1), p.23-31

2016

Link zum Volltext

Verfügbarkeit prüfen

Computational study of the mechanism of thermal decomposition of xanthates in the gas phase (the Chugaev reaction)

Journal of physical organic chemistry, 2008-09, Vol.21 (9), p.797-807

2008

Link zum Volltext

Verfügbarkeit prüfen

Experimental and computational thermochemical study of 3-hydroxypropanenitrile

The Journal of chemical thermodynamics, 2007-10, Vol.39 (10), p.1377-1383

2007

Link zum Volltext

Verfügbarkeit prüfen

The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study

Modeling and Numerical Simulation of Material Science (Irvine, CA), 2013-10, Vol.3 (4), p.149-154

2013

Link zum Volltext

Verfügbarkeit prüfen

Sulfur-based redox reactions in Mo3S7(4+) and Mo3S4(4+) clusters bearing halide and 1,2-dithiolene ligands: a mass spectrometric and density functional theory study

Inorganic chemistry, 2010-09, Vol.49 (17), p.8045-8055

2010

Link zum Volltext

Verfügbarkeit prüfen

Sulfur-Based Redox Reactions in Mo 3 S 7 4+ and Mo 3 S 4 4+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study

Inorganic chemistry, 2010-09, Vol.49 (17), p.8045-8055

2010

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates

Theoretical chemistry accounts, 2003-12, Vol.110 (6), p.377-386

2003

Link zum Volltext

Verfügbarkeit prüfen

Menü

Weitere Dienste

Einstellungen

N–H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study

Dissociation Mode of the O–H Bond in Betanidin, pKa-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

Synthesis of Silver nanoparticles (AgNPs) with Antibacterial Activity

A DFT study on natural sensitizers with donor-π-acceptor architecture based on 1,7-diazaheptametine for applications in Dye-Sensitized Solar Cells (DSSC)

Theoretical insight into mechanism of antioxidant capacity of atorvastatin and its o-hydroxy and p-hydroxy metabolites, using DFT methods

Silver Nanoparticles Obtained by Aqueous or Ethanolic Aloe vera Extracts: An Assessment of the Antibacterial Activity and Mercury Removal Capability

Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins

Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy

Kalanchoe daigremontiana leaf extract: A green stabilizing agent in synthesis of Silver Nanoparticles

A computational study of stereospecifity in the thermal elimination reaction of menthyl benzoate in the gas phase

Dissociation Mode of the O-H Bond in Betanidin, pK a -Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures

Thermal decomposition of 4-hydroxy-2-butanone in m-xylene solution: Experimental and computational study

Experimental and theoretical determination of the antioxidant properties of isoespintanol (2-isopropyl-3,6-dimethoxy-5-methylphenol)

Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols

Testing industrial laboratory dispersion method of Multi-Walled Carbon Nanotubes (MWCNTs) in aqueous medium

Gas-Phase Elimination Reaction of Ethyl (5-cyanomethyl-1,3,4-thiadiazol-2-yl)carbamate: A Computational Study: ELIMINATION REACTION OF ETHYL (5-CYANOMETHYL-1,3,4-THIADIAZOL-2-YL)CARBAMATE

Computational study of the mechanism of thermal decomposition of xanthates in the gas phase (the Chugaev reaction)

Experimental and computational thermochemical study of 3-hydroxypropanenitrile

The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study

Sulfur-based redox reactions in Mo3S7(4+) and Mo3S4(4+) clusters bearing halide and 1,2-dithiolene ligands: a mass spectrometric and density functional theory study

Sulfur-Based Redox Reactions in Mo 3 S 7 4+ and Mo 3 S 4 4+ Clusters Bearing Halide and 1,2-Dithiolene Ligands: a Mass Spectrometric and Density Functional Theory Study

Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates

Suchergebnisse filtern