UB Paderborn / Katalog / Suche / in CDI

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Chemical reviews, 2015-06, Vol.115 (12), p.6051-6111

2015

Volltextzugriff (PDF)

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Journal of the American Chemical Society, 2015-06, Vol.137 (23), p.7391-7396

2015

Volltextzugriff (PDF)

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Nature (London), 2015-03, Vol.519 (7543), p.303-308

2015

Volltextzugriff (PDF)

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

ACS catalysis, 2016-01, Vol.6 (1), p.235-247

2016

Volltextzugriff (PDF)

Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex

Journal of physical chemistry. C, 2018-01, Vol.122 (2), p.1024-1036

2018

Volltextzugriff (PDF)

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Journal of the American Chemical Society, 2015-04, Vol.137 (14), p.4690-4700

2015

Volltextzugriff (PDF)

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Journal of physical chemistry. C, 2014-11, Vol.118 (46), p.26939-26946

2014

Volltextzugriff (PDF)

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12256-12267

2013

Volltextzugriff (PDF)

Cover Feature: Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting (ChemPhysChem 23/2023)

Chemphyschem, 2023-12, Vol.24 (23), p.n/a

2023

Volltextzugriff (PDF)

Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting

Chemphyschem, 2023-12, Vol.24 (23), p.e202300556-n/a

2023

Volltextzugriff (PDF)

Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites

Inorganic chemistry, 2021-01, Vol.60 (2), p.1149-1159

2021

Volltextzugriff (PDF)

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (33), p.21448-21457

2015

Volltextzugriff (PDF)

Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group

Chemphyschem, 2021-06, Vol.22 (11), p.1101-1109

2021

Volltextzugriff (PDF)

Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

The Journal of chemical physics, 2023-01, Vol.158 (2), p.024116-024116

2023

Volltextzugriff (PDF)

DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation

Chemphyschem, 2021-12, Vol.22 (24), p.2517-2525

2021

Volltextzugriff (PDF)

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

Organometallics, 2013-10, Vol.32 (20), p.6012-6021

2013

Volltextzugriff (PDF)

Heterometallic [Cu-O-M] active sites for methane C-H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Catalysis science & technology, 2021-08, Vol.11 (16), p.5671-5683

2021

Volltextzugriff (PDF)

Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes

Dalton transactions : an international journal of inorganic chemistry, 2012-08, Vol.41 (29), p.8878-8885

2012

Volltextzugriff (PDF)

Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity

Journal of physical chemistry. C, 2021-04, Vol.125 (12), p.6684-6693

2021

Volltextzugriff (PDF)

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.616-626

2017

Volltextzugriff (PDF)

Heterometallic [Cu–O–M] 2+ active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Catalysis science & technology, 2021-08, Vol.11 (16), p.5671-5683

2021

Volltextzugriff (PDF)

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π‑Conjugated Molecular Wires

Journal of the American Chemical Society, 2015-12, Vol.137 (50), p.15732-15741

2015

Volltextzugriff (PDF)

Nitrogen Reduction by Multimetallic trans-Uranium Actinide Complexes: A Theoretical Comparison of Np and Pu to U

Inorganic chemistry, 2019-05, Vol.58 (10), p.6731-6741

2019

Volltextzugriff (PDF)

Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X‑ray Absorption Spectroscopy

Inorganic chemistry, 2021-05, Vol.60 (9), p.6218-6227

2021

Volltextzugriff (PDF)

Pyrazole, Imidazole, and Isoindolone Dipyrrinone Analogues: pH-Dependent Fluorophores That Red-Shift Emission Frequencies in a Basic Solution

Journal of organic chemistry, 2019-09, Vol.84 (18), p.11856-11862

2019

Volltextzugriff (PDF)

Menü

Weitere Dienste

Einstellungen

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations

Cover Feature: Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting (ChemPhysChem 23/2023)

Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting

Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites

Probing the mechanism of CO₂ capture in diamine-appended metal-organic frameworks using measured and simulated X-ray spectroscopy

Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group

Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

Heterometallic [Cu-O-M] active sites for methane C-H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes

Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

Heterometallic [Cu–O–M] 2+ active sites for methane C–H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π‑Conjugated Molecular Wires

Nitrogen Reduction by Multimetallic trans-Uranium Actinide Complexes: A Theoretical Comparison of Np and Pu to U

Methane C–H Activation by [Cu2O]2+ and [Cu3O3]2+ in Copper-Exchanged Zeolites: Computational Analysis of Redox Chemistry and X‑ray Absorption Spectroscopy

Pyrazole, Imidazole, and Isoindolone Dipyrrinone Analogues: pH-Dependent Fluorophores That Red-Shift Emission Frequencies in a Basic Solution

Suchergebnisse filtern