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...

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Accounts of chemical research, 2012-05, Vol.45 (5), p.683-695

2012

Volltextzugriff (PDF)

Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-02, Vol.124 (6), p.1121-1133

2020

Volltextzugriff (PDF)

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

Journal of molecular modeling, 2010-11, Vol.16 (11), p.1679-1691

2010

Volltextzugriff (PDF)

High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-02, Vol.127 (4), p.956-965

2023

Volltextzugriff (PDF)

How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-07, Vol.126 (26), p.4156-4163

2022

Volltextzugriff (PDF)

Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (10), p.1902-1912

2024

Volltextzugriff (PDF)

Spectral Decomposition of the Reaction Force Constant

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (12), p.2372-2379

2020

Volltextzugriff (PDF)

Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions

Chemphyschem, 2021-10, Vol.22 (19), p.1976-1988

2021

Volltextzugriff (PDF)

Fe3O4 Templated Pyrolyzed Fe−N−C Catalysts. Understanding the role of N‐Functions and Fe3C on the ORR Activity and Mechanism

ChemElectroChem, 2022-06, Vol.9 (11), p.n/a

2022

Volltextzugriff (PDF)

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11801-11807

2008

Volltextzugriff (PDF)

Theoretical and Experimental Reactivity Predictors for the Electrocatalytic Activity of Copper Phenanthroline Derivatives for the Reduction of Dioxygen

Journal of physical chemistry. C, 2019-08, Vol.123 (32), p.19468-19478

2019

Volltextzugriff (PDF)

Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis

Journal of physical chemistry. C, 2020-04, Vol.124 (15), p.8198-8209

2020

Volltextzugriff (PDF)

Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

Journal of computational chemistry, 2020-09, Vol.41 (23), p.2022-2032

2020

Volltextzugriff (PDF)

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

European journal of inorganic chemistry, 2020-03, Vol.2020 (11-12), p.1123-1134

2020

Volltextzugriff (PDF)

Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (48), p.10379-10391

2021

Volltextzugriff (PDF)

Double Gold Activation of 1‐Ethynyl‐2‐(Phenylethynyl)Benzene Toward 5‐exo‐dig and 6‐endo‐dig Cyclization Reactions

Chemistry : a European journal, 2017-09, Vol.23 (54), p.13360-13368

2017

Volltextzugriff (PDF)

ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water

Journal of computational chemistry, 2017-09, Vol.38 (24), p.2076-2087

2017

Volltextzugriff (PDF)

Tribute to Paul Geerlings

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-06, Vol.124 (25), p.5061-5062

2020

Volltextzugriff (PDF)

Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex

Journal of physical chemistry. C, 2015-11, Vol.119 (47), p.26598-26604

2015

Volltextzugriff (PDF)

Chemical potential and reaction electronic flux in symmetry controlled reactions

Journal of computational chemistry, 2016-07, Vol.37 (19), p.1794-1800

2016

Volltextzugriff (PDF)

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (9), p.5039-5048

2019

Volltextzugriff (PDF)

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

ChemCatChem, 2018-03, Vol.10 (5), p.1052-1063

2018

Volltextzugriff (PDF)

Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-08, Vol.116 (31), p.8250-8259

2012

Volltextzugriff (PDF)

Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-07, Vol.119 (26), p.6909

2015

Volltextzugriff (PDF)

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

Journal of organic chemistry, 2018-06, Vol.83 (11), p.5969-5974

2018

Volltextzugriff (PDF)

1 – 25 von 290

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(264)
Mit Volltextzugriff
(279)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Menü

Weitere Dienste

Einstellungen

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions

How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine

Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity

Spectral Decomposition of the Reaction Force Constant

Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions

Fe3O4 Templated Pyrolyzed Fe−N−C Catalysts. Understanding the role of N‐Functions and Fe3C on the ORR Activity and Mechanism

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

Theoretical and Experimental Reactivity Predictors for the Electrocatalytic Activity of Copper Phenanthroline Derivatives for the Reduction of Dioxygen

Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis

Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory

Double Gold Activation of 1‐Ethynyl‐2‐(Phenylethynyl)Benzene Toward 5‐exo‐dig and 6‐endo‐dig Cyclization Reactions

ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water

Tribute to Paul Geerlings

Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex

Chemical potential and reaction electronic flux in symmetry controlled reactions

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis

Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

Suchergebnisse filtern