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 role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O 2

Organic & biomolecular chemistry, 2017-10, Vol.15 (37), p.7860-7868

2017

Volltextzugriff (PDF)

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14514-14522

2014

Volltextzugriff (PDF)

Spectroscopic characterisation of Grubbs 2nd generation catalyst and its p-cresol derivatives

Inorganica Chimica Acta, 2021-01, Vol.514, p.120001, Article 120001

2021

Volltextzugriff (PDF)

Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants

Inorganic chemistry, 2011-05, Vol.50 (10), p.4515-4522

2011

Volltextzugriff (PDF)

Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

Theoretical chemistry accounts, 2003-08, Vol.110 (1), p.34-41

2003

Volltextzugriff (PDF)

Low vitamin D status is associated with more depressive symptoms in Dutch older adults

European journal of nutrition, 2016-06, Vol.55 (4), p.1525-1534

2016

Volltextzugriff (PDF)

DRF90: a polarizable force field

Molecular simulation, 2006-05, Vol.32 (6), p.471-484

2006

Volltextzugriff (PDF)

Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)

Chemistry : a European journal, 2010-04, Vol.16 (13), p.3878-3878

2010

Volltextzugriff (PDF)

Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

The Journal of chemical physics, 2002-12, Vol.117 (24), p.11366-11378

2002

Volltextzugriff (PDF)

Performance of the OPBE exchange-correlation functional

Molecular physics, 2004-12, Vol.102 (23-24), p.2467-2474

2004

Volltextzugriff (PDF)

Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity

Marcel Swart, Miquel Costas

1, 2015

Volltextzugriff (PDF)

Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (25), p.5479-5483

2004

Volltextzugriff (PDF)

Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

Theoretical chemistry accounts, 2004-02, Vol.111 (1), p.56-56

2004

Volltextzugriff (PDF)

Molecular and Atomic Polarizabilities: Thole's Model Revisited

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-04, Vol.102 (14), p.2399-2407

1998

Volltextzugriff (PDF)

AddRemove: A new link model for use in QM/MM studies

International journal of quantum chemistry, 2003, Vol.91 (2), p.177-183

Swart, Marcel

2003

Volltextzugriff (PDF)

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-04, Vol.109 (15), p.3411-3417

2005

Volltextzugriff (PDF)

Hydrogen Bonds of RNA Are Stronger than Those of DNA, but NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine

Journal of the American Chemical Society, 2004-12, Vol.126 (51), p.16718-16719

2004

Volltextzugriff (PDF)

Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation

Journal of chemical theory and computation, 2006-03, Vol.2 (2), p.281-287

2006

Volltextzugriff (PDF)

A charge analysis derived from an atomic multipole expansion

Journal of computational chemistry, 2001-01, Vol.22 (1), p.79-88

2001

Volltextzugriff (PDF)

Multicomponent Synthesis of 2-Imidazolines

Journal of organic chemistry, 2005-04, Vol.70 (9), p.3542-3553

2005

Volltextzugriff (PDF)

Polyacidic multiloading metal extractants

Chemical communications (Cambridge, England), 2008-01 (39), p.4801-4803

2008

Volltextzugriff (PDF)

The fluorescence and circular dichroism of proteins in reverse micelles: application to the photophysics of human serum albumin and N-acetyl- l-tryptophanamide

Biophysical chemistry, 1996-06, Vol.60 (3), p.63-77

1996

Volltextzugriff (PDF)

Collision induced dissociation (CID) to probe the outer sphere coordination chemistry of bis-salicylaldoximate complexes

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (24), p.5614-5616

2010

Volltextzugriff (PDF)

Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

The Journal of chemical physics, 2005-01, Vol.122 (3), p.34103-34103

2005

Volltextzugriff (PDF)

QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9‘-Bianthryl

Journal of the American Chemical Society, 2005-08, Vol.127 (31), p.11019-11028

2005

Volltextzugriff (PDF)

1 – 25 von 240

Suche als RSS-Feed

Aktive Filter

ThemaChemistry

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(215)
Mit Volltextzugriff
(232)

Publikationsform

Sprache

Englisch
(239)
Deutsch
(1)

Erscheinungsjahr

n.n

Neu hinzugefügt

... seit 30 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O 2

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

Spectroscopic characterisation of Grubbs 2nd generation catalyst and its p-cresol derivatives

Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants

Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

Low vitamin D status is associated with more depressive symptoms in Dutch older adults

DRF90: a polarizable force field

Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)

Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

Performance of the OPBE exchange-correlation functional

Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity

Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

Molecular and Atomic Polarizabilities: Thole's Model Revisited

AddRemove: A new link model for use in QM/MM studies

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

Hydrogen Bonds of RNA Are Stronger than Those of DNA, but NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine

Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation

A charge analysis derived from an atomic multipole expansion

Multicomponent Synthesis of 2-Imidazolines

Polyacidic multiloading metal extractants

The fluorescence and circular dichroism of proteins in reverse micelles: application to the photophysics of human serum albumin and N-acetyl- l-tryptophanamide

Collision induced dissociation (CID) to probe the outer sphere coordination chemistry of bis-salicylaldoximate complexes

Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9‘-Bianthryl

Aktive Filter

Suchergebnisse filtern