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...

How to control single-molecule rotation

Nature communications, 2019-10, Vol.10 (1), p.4631-6, Article 4631

2019

Volltextzugriff (PDF)

Revised values for the X23 benchmark set of molecular crystals

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (44), p.24333-24344

2019

Volltextzugriff (PDF)

Accurate adsorption energies of small molecules on oxide surfaces: CO―MgO(001)

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (39), p.16481-16493

2013

Volltextzugriff (PDF)

ZMP-SAPT: DFT-SAPT using ab initio densities

The Journal of chemical physics, 2019-04, Vol.150 (15), p.154101-154101

2019

Volltextzugriff (PDF)

Development of density functionals for thermochemical kinetics

The Journal of chemical physics, 2004-08, Vol.121 (8), p.3405-3416

2004

Volltextzugriff (PDF)

Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)

Journal of computational chemistry, 2016-10, Vol.37 (26), p.2374-2385

2016

Volltextzugriff (PDF)

Towards hybrid density functional calculations of molecular crystals via fragment-based methods

The Journal of chemical physics, 2018-09, Vol.149 (12), p.124104-124104

2018

Volltextzugriff (PDF)

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

The Journal of chemical physics, 2004-03, Vol.120 (9), p.4129-4141

2004

Volltextzugriff (PDF)

Density Functional Theory and Hydrogen Bonds: Are We There Yet?

Chemphyschem, 2015-04, Vol.16 (5), p.978-985

Boese, A. Daniel

2015

Volltextzugriff (PDF)

Efficient CO2 Insertion and Reduction Catalyzed by a Terminal Zinc Hydride Complex

Angewandte Chemie International Edition, 2018-06, Vol.57 (23), p.6906-6909

International ed. in English, 2018

Volltextzugriff (PDF)

Electron-rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions

Beilstein journal of organic chemistry, 2021, Vol.17 (1), p.1689-1697

2021

Volltextzugriff (PDF)

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (2), p.709-716

2006

Volltextzugriff (PDF)

Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.30-48

2024

Volltextzugriff (PDF)

Cross-talk between amino acid residues and flavonoid derivatives: insights into their chemical recognition

Physical chemistry chemical physics : PCCP, 2012-12, Vol.14 (45), p.15682-15692

2012

Volltextzugriff (PDF)

Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.357-367

2024

Volltextzugriff (PDF)

The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment

The Journal of chemical physics, 2014-05, Vol.140 (20), p.204315-204315

2014

Volltextzugriff (PDF)

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets

Physical chemistry chemical physics : PCCP, 2011-08, Vol.13 (32), p.14550-14564

2011

Volltextzugriff (PDF)

Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory

Chemical physics, 2022-05, Vol.557, p.111474, Article 111474

2022

Volltextzugriff (PDF)

New generalized gradient approximation functionals

The Journal of chemical physics, 2000-01, Vol.112 (4), p.1670-1678

2000

Volltextzugriff (PDF)

Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems

Journal of chemical theory and computation, 2013-10, Vol.9 (10), p.4403-4413

Boese, A. Daniel

2013

Volltextzugriff (PDF)

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

The Journal of chemical physics, 2003-09, Vol.119 (12), p.5965-5980

2003

Volltextzugriff (PDF)

Dissociation Energies via Embedding Techniques

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-10, Vol.128 (42), p.9275-9286

2024

Volltextzugriff (PDF)

Predicting the binding energies of H-bonded complexes : A comparative DFT study

PCCP. Physical chemistry chemical physics (Print), 1999, Vol.1 (17), p.3939-3947

1999

Volltextzugriff (PDF)

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

Inorganic chemistry, 2015-09, Vol.54 (17), p.8251-8263

2015

Volltextzugriff (PDF)

Development of Embedded and Performance of Density Functional Methods for Molecular Crystals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (2), p.708-713

2018

Volltextzugriff (PDF)

1 – 25 von 160

Menü

Weitere Dienste

Einstellungen

How to control single-molecule rotation

Revised values for the X23 benchmark set of molecular crystals

Accurate adsorption energies of small molecules on oxide surfaces: CO―MgO(001)

ZMP-SAPT: DFT-SAPT using ab initio densities

Development of density functionals for thermochemical kinetics

Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001)

Towards hybrid density functional calculations of molecular crystals via fragment-based methods

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

Density Functional Theory and Hydrogen Bonds: Are We There Yet?

Efficient CO2 Insertion and Reduction Catalyzed by a Terminal Zinc Hydride Complex

Electron-rich triarylphosphines as nucleophilic catalysts for oxa-Michael reactions

Benchmark Study of DFT Functionals for Late-Transition-Metal Reactions

Benchmarking Swaths of Intermolecular Interaction Components with Symmetry-Adapted Perturbation Theory

Cross-talk between amino acid residues and flavonoid derivatives: insights into their chemical recognition

Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties

The vibrational spectrum of FeO2(+) isomers--theoretical benchmark and experiment

Constructing simple yet accurate potentials for describing the solvation of HCl/water clusters in bulk helium and nanodroplets

Intramolecular resonance-assisted hydrogen bonds: Insights from symmetry adapted perturbation theory

New generalized gradient approximation functionals

Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems

From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

Dissociation Energies via Embedding Techniques

Predicting the binding energies of H-bonded complexes : A comparative DFT study

Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion

Development of Embedded and Performance of Density Functional Methods for Molecular Crystals

Suchergebnisse filtern