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...

On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

Chemistry : a European journal, 2009-02, Vol.15 (8), p.1825-1829

Privalov, Timofei

2009

Volltextzugriff (PDF)

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dynamics of the Boroalkoxide Intermediate

Chemistry : a European journal, 2017-07, Vol.23 (38), p.9098-9113

2017

Volltextzugriff (PDF)

Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094302-094302

2017

Volltextzugriff (PDF)

Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

Angewandte Chemie (International ed.), 2011-01, Vol.50 (2), p.445-449

International ed. in English, 2011

Volltextzugriff (PDF)

Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

Inorganic chemistry, 2014-05, Vol.53 (9), p.4598-4609

2014

Volltextzugriff (PDF)

Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

The Journal of chemical physics, 2017-07, Vol.147 (1), p.014303-014303

2017

Volltextzugriff (PDF)

The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

Chemistry : a European journal, 2011-07, Vol.17 (30), p.8313-8317

2011

Volltextzugriff (PDF)

Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

Angewandte Chemie (International ed.), 2012-11, Vol.51 (46), p.11589-11593

International ed. in English, 2012

Volltextzugriff (PDF)

A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

Journal of physical chemistry. C, 2009-01, Vol.113 (2), p.783-790

2009

Volltextzugriff (PDF)

“Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2

European Journal of Inorganic Chemistry, 2009-07, Vol.2009 (19), p.2759-2764

2009

Volltextzugriff (PDF)

H 2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7202-7211

2018

Volltextzugriff (PDF)

Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism

Chemphyschem, 2010-06, Vol.11 (9), p.1858-1862

2010

Volltextzugriff (PDF)

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate

Chemistry : a European journal, 2017-07, Vol.23 (38), p.9098-9113

2017

Volltextzugriff (PDF)

Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

Journal of the American Chemical Society, 2005-06, Vol.127 (23), p.8499-8507

2005

Volltextzugriff (PDF)

H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7202-7211

2018

Volltextzugriff (PDF)

Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

Chemistry : a European journal, 2015-12, Vol.21 (49), p.17708-17720

2015

Volltextzugriff (PDF)

Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

Journal of the American Chemical Society, 2006-11, Vol.128 (44), p.14293-14305

2006

Volltextzugriff (PDF)

Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (23), p.5098-5106

2018

Volltextzugriff (PDF)

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study

The journal of physical chemistry. B, 2018-09, Vol.122 (38), p.8952-8962

2018

Volltextzugriff (PDF)

Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (15), p.3713-3727

2018

Volltextzugriff (PDF)

Racemization of Alcohols Catalyzed by [RuCl(CO)2(η5‐pentaphenylcyclopentadienyl)]—Mechanistic Insights from Theoretical Modeling

Chemistry : a European journal, 2009-01, Vol.15 (21), p.5220-5229

2009

Volltextzugriff (PDF)

Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents

Chemistry : a European journal, 2017-08, Vol.23 (48), p.11489-11493

2017

Volltextzugriff (PDF)

Testing the nature of reaction coordinate describing interaction of H 2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094302

2017

Volltextzugriff (PDF)

A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules

Chemistry : a European journal, 2017-01, Vol.23 (5), p.1036-1039

2017

Volltextzugriff (PDF)

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H 2 in Wet Ether: A Computational Study

The journal of physical chemistry. B, 2018-09, Vol.122 (38), p.8952-8962

2018

Volltextzugriff (PDF)

1 – 25 von 119

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(104)
Mit Volltextzugriff
(117)

Publikationsform

Artikel
(118)
Dissertationen
(1)

Sprache

Englisch
(117)
Deutsch
(3)
Japanisch
(1)

Erscheinungsjahr

n.n

Thema

Chemistry
(78)
Science & Technology
(66)
Physical Sciences
(65)
Natural Sciences
(27)
Naturvetenskap
(27)
Physics
(26)
Chemistry, Multidisciplinary
(23)
Kemi
(23)
Chemistry, Physical
(22)
Organic Chemistry
(22)
Physics, Atomic, Molecular & Chemical
(21)
Organisk Kemi
(20)
Ruthenium
(14)
Density Functional Calculations
(13)
Catalysis
(12)
Chemistry, Inorganic & Nuclear
(11)
Hydrogenation
(11)
Exact Sciences And Technology
(9)
Molecular Dynamics
(9)
Lewis Acid
(8)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dynamics of the Boroalkoxide Intermediate

Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

“Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2

H 2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate

Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study

Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

Racemization of Alcohols Catalyzed by [RuCl(CO)2(η5‐pentaphenylcyclopentadienyl)]—Mechanistic Insights from Theoretical Modeling

Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents

Testing the nature of reaction coordinate describing interaction of H 2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H 2 in Wet Ether: A Computational Study

Suchergebnisse filtern