UB Paderborn / Katalog / Suche / in CDI

1 – 23 von 23

Sortiert nach

Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Nature communications, 2021-04, Vol.12 (1), p.2477-6, Article 2477

2021

Volltextzugriff (PDF)

Cubic aromaticity in ligand-stabilized doped Au superatoms

The Journal of chemical physics, 2021-05, Vol.154 (20), p.204303-204303

2021

Volltextzugriff (PDF)

Author Correction: Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Nature communications, 2022-01, Vol.13 (1), p.506-506, Article 506

2022

Volltextzugriff (PDF)

Enthalpy of formation for indazoles (indazole, 1H-indazole-3-carboxylic acid, 1H-indazole-5-carboxylic acid, 1H-indazole-6-carboxylic acid and 1-methyl-1H-indazole-6-carboxylic methyl ester): experimental and theoretical studies

Journal of thermal analysis and calorimetry, 2020-07, Vol.141 (2), p.819-828

2020

Volltextzugriff (PDF)

Metallaborazines: To Be or Not To Be Delocalized

ACS omega, 2021-08, Vol.6 (30), p.19629-19641

2021

Volltextzugriff (PDF)

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (39), p.8228-8237

2023

Volltextzugriff (PDF)

Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16784-16798

2022

Volltextzugriff (PDF)

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108

2007

Volltextzugriff (PDF)

Calculation of the EPR g-tensor from auxiliary density functional theory

The Journal of chemical physics, 2020-01, Vol.152 (1), p.014105-014105

2020

Volltextzugriff (PDF)

Analytical GGA exchange-correlation kernel calculation in auxiliary density functional theory

Molecular physics, 2016-04, Vol.114 (7-8), p.1026-1035

2016

Volltextzugriff (PDF)

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (21), p.12245-12259

2020

Volltextzugriff (PDF)

A MinMax self-consistent-field approach for auxiliary density functional theory

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114106-114106

2009

Volltextzugriff (PDF)

Local density fitting applied to second order propagator equations for core electron binding energies

Computational and theoretical chemistry, 2018-07, Vol.1136-1137, p.29-33

2018

Volltextzugriff (PDF)

Magnetizability tensors from auxiliary density functional theory

The Journal of chemical physics, 2012-09, Vol.137 (9), p.094113-094113

2012

Volltextzugriff (PDF)

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

The Journal of chemical physics, 2015-09, Vol.143 (10), p.104103-104103

2015

Volltextzugriff (PDF)

Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1469-1477

2015

Volltextzugriff (PDF)

NMR shielding tensors from auxiliary density functional theory

The Journal of chemical physics, 2011-03, Vol.134 (12), p.124108-124108-11

2011

Volltextzugriff (PDF)

A MinMax self-consistent-field approach for auxiliarydensity functional theory

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114106-114106-8

2009

Volltextzugriff (PDF)

Enthalpy of formation for indazoles

Journal of thermal analysis and calorimetry, 2020-07, Vol.141 (2), p.819

2020

Volltextzugriff (PDF)

Density functional theory optimized basis sets for gradient corrected functionals: 3 d transition metal systems

The Journal of chemical physics, 2007-01, Vol.126 (4), p.044108-044108-10

2007

Volltextzugriff (PDF)

Analysis of the electronic delocalization in some isoelectronic analogues of B doped with beryllium and/or carbon

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (21), p.12245-12259

2020

Volltextzugriff (PDF)

Analysis of the electronic delocalization in some isoelectronic analogues of B 12 doped with beryllium and/or carbon

Physical chemistry chemical physics : PCCP, 2020-06, Vol.22 (21), p.12245-12259

2020

Volltextzugriff (PDF)

Auxiliary Density Functional Theory: From Molecules to Nanostructures

Handbook of Computational Chemistry, p.795-860

Volltextzugriff (PDF)

1 – 23 von 23

Suche als RSS-Feed

Aktive Filter

Zeitschrift / SerieNanoscale

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(22)
Mit Volltextzugriff
(23)

Publikationsform

Artikel
(22)
Buchkapitel
(1)

Sprache

Englisch
(21)
Japanisch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(16)
Chemistry
(15)
Physical Sciences
(15)
Chemistry, Physical
(14)
Physics
(12)
Physics, Atomic, Molecular & Chemical
(12)
Density Functional Theory
(8)
Mathematical Analysis
(5)
Aromaticity
(3)
Clusters
(3)
Tensors
(3)
Adft
(2)
Basis Functions
(2)
Calorimetry
(2)
Comparative Analysis
(2)
Constants
(2)
Density Functionals
(2)
Electrons
(2)
Fullerenes
(2)
Gold
(2)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Cubic aromaticity in ligand-stabilized doped Au superatoms

Author Correction: Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms

Enthalpy of formation for indazoles (indazole, 1H-indazole-3-carboxylic acid, 1H-indazole-5-carboxylic acid, 1H-indazole-6-carboxylic acid and 1-methyl-1H-indazole-6-carboxylic methyl ester): experimental and theoretical studies

Metallaborazines: To Be or Not To Be Delocalized

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions

Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome

Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems

Calculation of the EPR g-tensor from auxiliary density functional theory

Analytical GGA exchange-correlation kernel calculation in auxiliary density functional theory

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

A MinMax self-consistent-field approach for auxiliary density functional theory

Local density fitting applied to second order propagator equations for core electron binding energies

Magnetizability tensors from auxiliary density functional theory

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

NMR shielding tensors from auxiliary density functional theory

A MinMax self-consistent-field approach for auxiliarydensity functional theory

Enthalpy of formation for indazoles

Density functional theory optimized basis sets for gradient corrected functionals: 3 d transition metal systems

Analysis of the electronic delocalization in some isoelectronic analogues of B doped with beryllium and/or carbon

Analysis of the electronic delocalization in some isoelectronic analogues of B 12 doped with beryllium and/or carbon

Auxiliary Density Functional Theory: From Molecules to Nanostructures

Aktive Filter

Suchergebnisse filtern