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...

A theoretical investigation into gallic acid pyrolysis

Journal of computational chemistry, 2022-06, Vol.43 (15), p.1023-1032

2022

Volltextzugriff (PDF)

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

The Journal of chemical physics, 2020-08, Vol.153 (8), p.084104-084104

2020

Volltextzugriff (PDF)

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

The Journal of chemical physics, 2017-10, Vol.147 (16), p.164107-164107

2017

Volltextzugriff (PDF)

Fermi‐Löwdin orbital self‐interaction corrected density functional theory: Ionization potentials and enthalpies of formation

Journal of computational chemistry, 2018-11, Vol.39 (29), p.2463-2471

2018

Volltextzugriff (PDF)

Bond formation insights into the Diels–Alder reaction: A bond perception and self-interaction perspective

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

Volltextzugriff (PDF)

Investigating the Thermodynamics and Kinetics of Catechin Pyrolysis for Environmentally Friendly Binders

ACS omega, 2023-04, Vol.8 (14), p.12693-12701

2023

Volltextzugriff (PDF)

Powder-X-ray diffraction analysis of the crystal structure of the η′-Al8Fe3 (η′-Al2.67Fe) phase

Journal of alloys and compounds, 2017-10, Vol.721, p.691-696

2017

Volltextzugriff (PDF)

Regio- and stereoselectivity of spirodienone formation in 2,14-dithiacalix[4]arene

New journal of chemistry, 2021-05, Vol.45 (19), p.8563-8571

2021

Volltextzugriff (PDF)

Structural stability and thermoelectric performance of high quality synthetic and natural pyrites (FeS)

Dalton transactions : an international journal of inorganic chemistry, 2019-07, Vol.48 (28), p.173-1713

2019

Volltextzugriff (PDF)

β-Al4.5FeSi: Hierarchical crystal and defect structure: Reconciling experimental and theoretical evidence including the influence of Al vs. Si ordering on the crystal structure

Journal of alloys and compounds, 2022-08, Vol.911, p.165015, Article 165015

2022

Volltextzugriff (PDF)

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224104-224104

2015

Volltextzugriff (PDF)

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking

The Journal of chemical physics, 2021-12, Vol.155 (22), p.224109-224109

2021

Volltextzugriff (PDF)

Can large magnetic anisotropy and high spin really coexist?

Chemical communications (Cambridge, England), 2008-01 (1), p.52-54

2008

Volltextzugriff (PDF)

Di- and Triferrocenyl (Hetero)Aromatics: Synthesis, Characterization, (Spectro-)Electrochemistry, and Calculations

Organometallics, 2012-10, Vol.31 (19), p.6761-6771

2012

Volltextzugriff (PDF)

Coordination chemistry of Robson-type polyamine-dithiophenolate macrocycles: Syntheses, structures and magnetic properties of dinuclear complexes of first-row transition metals

Coordination chemistry reviews, 2009-10, Vol.253 (19), p.2244-2260

2009

Volltextzugriff (PDF)

How to Build Molecules with Large Magnetic Anisotropy

Chemistry : a European journal, 2009-04, Vol.15 (16), p.4078-4087

2009

Volltextzugriff (PDF)

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (11), p.8075-8080

2016

Volltextzugriff (PDF)

Inherent chirality through a simple dialkylation of 2,14-dithiacalix[4]arene

New journal of chemistry, 2020-09, Vol.44 (34), p.14496-1454

2020

Volltextzugriff (PDF)

Crystal Growth, Structure, and Transport Properties of the Charge-Transfer Salt Picene/2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane

Crystal growth & design, 2014-03, Vol.14 (3), p.1338-1346

2014

Volltextzugriff (PDF)

Stretched or noded orbital densities and self-interaction correction in density functional theory

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174102-174102

2019

Volltextzugriff (PDF)

Thermodynamic and kinetic study of the thermal dehydrogenation of Sr(AlH4)2 taking into account the by-products NaCl and LiCl

Journal of alloys and compounds, 2024-04, Vol.980, p.173476, Article 173476

2024

Volltextzugriff (PDF)

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

The Journal of chemical physics, 2020-08, Vol.153 (8)

2020

Volltextzugriff (PDF)

Solvent-Directed Self-Assembly of (Aqua)Zinc Phthalocyanine in Crystal Solvates and Its Manifestation in Optical Properties

Crystal growth & design, 2023-12, Vol.23 (12), p.8544-8553

2023

Volltextzugriff (PDF)

Identification of the electronic states of manganese phthalocyanine close to the Fermi level

Chemical physics letters, 2011-03, Vol.505 (4), p.122-125

2011

Volltextzugriff (PDF)

Structural and thermodynamic investigations of Zr(BH 4 ) 4 and Hf(BH 4 ) 4 between 280 K and their decomposition temperatures

New journal of chemistry, 2024-02, Vol.48 (6), p.2743-2754

2024

Volltextzugriff (PDF)

1 – 25 von 66

Suche als RSS-Feed

Aktive Filter

ThemaChemistry

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(64)
Mit Volltextzugriff
(65)

Publikationsform

Artikel
(66)

Sprache

Englisch
(66)

Erscheinungsjahr

n.n

Menü

Weitere Dienste

Einstellungen

A theoretical investigation into gallic acid pyrolysis

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

Fermi‐Löwdin orbital self‐interaction corrected density functional theory: Ionization potentials and enthalpies of formation

Bond formation insights into the Diels–Alder reaction: A bond perception and self-interaction perspective

Investigating the Thermodynamics and Kinetics of Catechin Pyrolysis for Environmentally Friendly Binders

Powder-X-ray diffraction analysis of the crystal structure of the η′-Al8Fe3 (η′-Al2.67Fe) phase

Regio- and stereoselectivity of spirodienone formation in 2,14-dithiacalix[4]arene

Structural stability and thermoelectric performance of high quality synthetic and natural pyrites (FeS)

β-Al4.5FeSi: Hierarchical crystal and defect structure: Reconciling experimental and theoretical evidence including the influence of Al vs. Si ordering on the crystal structure

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking

Can large magnetic anisotropy and high spin really coexist?

Di- and Triferrocenyl (Hetero)Aromatics: Synthesis, Characterization, (Spectro-)Electrochemistry, and Calculations

Coordination chemistry of Robson-type polyamine-dithiophenolate macrocycles: Syntheses, structures and magnetic properties of dinuclear complexes of first-row transition metals

How to Build Molecules with Large Magnetic Anisotropy

Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

Inherent chirality through a simple dialkylation of 2,14-dithiacalix[4]arene

Crystal Growth, Structure, and Transport Properties of the Charge-Transfer Salt Picene/2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane

Stretched or noded orbital densities and self-interaction correction in density functional theory

Thermodynamic and kinetic study of the thermal dehydrogenation of Sr(AlH4)2 taking into account the by-products NaCl and LiCl

PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction

Solvent-Directed Self-Assembly of (Aqua)Zinc Phthalocyanine in Crystal Solvates and Its Manifestation in Optical Properties

Identification of the electronic states of manganese phthalocyanine close to the Fermi level

Structural and thermodynamic investigations of Zr(BH 4 ) 4 and Hf(BH 4 ) 4 between 280 K and their decomposition temperatures

Aktive Filter

Suchergebnisse filtern