UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 140

Sortiert nach

XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures

Physical chemistry chemical physics : PCCP, 2012-09, Vol.14 (36), p.12554-12570

2012

Link zum Volltext

Verfügbarkeit prüfen

Coupled Cluster Theory in Materials Science

Frontiers in materials, 2019-06, Vol.6

2019

Link zum Volltext

Verfügbarkeit prüfen

Extending the reliability and applicability of B3LYP

Chemical communications (Cambridge, England), 2010-01, Vol.46 (18), p.357-37

2010

Link zum Volltext

Verfügbarkeit prüfen

Understanding band gaps of solids in generalized Kohn–Sham theory

Proceedings of the National Academy of Sciences - PNAS, 2017-03, Vol.114 (11), p.2801-2806

2017

Link zum Volltext

Verfügbarkeit prüfen

Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

International reviews in physical chemistry, 2011-01, Vol.30 (1), p.115-160

2011

Link zum Volltext

Verfügbarkeit prüfen

Polyvinylpyrrolidone‐Coordinated Single‐Site Platinum Catalyst Exhibits High Activity for Hydrogen Evolution Reaction

Angewandte Chemie (International ed.), 2020-09, Vol.59 (37), p.15902-15907

International ed. in English, 2020

Link zum Volltext

Verfügbarkeit prüfen

The X1s Method for Accurate Bond Dissociation Energies

Chemphyschem, 2010-08, Vol.11 (12), p.2561-2567

2010

Link zum Volltext

Verfügbarkeit prüfen

Identification of Water Hexamer on Cu(111) Surfaces

Journal of the American Chemical Society, 2020-04, Vol.142 (15), p.6902-6906

2020

Link zum Volltext

Verfügbarkeit prüfen

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

New journal of physics, 2015-09, Vol.17 (9), p.93020

2015

Link zum Volltext

Verfügbarkeit prüfen

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

New journal of physics, 2013-12, Vol.15 (12), p.123033-31

2013

Link zum Volltext

Verfügbarkeit prüfen

Utilization of Fe-Ethylenediamine-N,N′-Disuccinic Acid Complex for Electrochemical Co-Catalytic Activation of Peroxymonosulfate under Neutral Initial pH Conditions

Molecules (Basel, Switzerland), 2023-08, Vol.28 (17), p.6290

2023

Link zum Volltext

Verfügbarkeit prüfen

fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Proceedings of the National Academy of Sciences - PNAS, 2011-12, Vol.108 (50), p.19896-19900

2011

Link zum Volltext

Verfügbarkeit prüfen

Experimentally quantifying anion polarizability at the air/water interface

Nature communications, 2018-04, Vol.9 (1), p.1313-8, Article 1313

2018

Link zum Volltext

Verfügbarkeit prüfen

Effective Degradation of Metronidazole through Electrochemical Activation of Peroxymonosulfate: Mechanistic Insights and Implications

Energies (Basel), 2024-04, Vol.17 (7), p.1750

2024

Link zum Volltext

Verfügbarkeit prüfen

Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

New journal of physics, 2019-01, Vol.21 (1), p.13025

2019

Link zum Volltext

Verfügbarkeit prüfen

Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS

JACS Au, 2021-05, Vol.1 (5), p.543-549

2021

Link zum Volltext

Verfügbarkeit prüfen

Resolving the chemical identity of H2SO4 derived anions on Pt(111) electrodes: they're sulfate

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (35), p.19147-19152

2019

Link zum Volltext

Verfügbarkeit prüfen

Hydrogen sulfide functions as a micro-modulator bound at the copper active site of Cu/Zn-SOD to regulate the catalytic activity of the enzyme

Cell reports (Cambridge), 2023-07, Vol.42 (7), p.112750-112750, Article 112750

2023

Link zum Volltext

Verfügbarkeit prüfen

Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model

The journal of physical chemistry letters, 2021-03, Vol.12 (10), p.2638-2644

2021

Link zum Volltext

Verfügbarkeit prüfen

On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

Wiley interdisciplinary reviews. Computational molecular science, 2021-01, Vol.11 (1), p.e1490-n/a

2021

Link zum Volltext

Verfügbarkeit prüfen

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

The journal of physical chemistry letters, 2019-05, Vol.10 (10), p.2617-2623

2019

Link zum Volltext

Verfügbarkeit prüfen

Electrochemical activation of periodate: A novel strategy for the degradation of sulfamethoxazole with wide applicable pH range

Chemical engineering journal (Lausanne, Switzerland : 1996), 2023-09, Vol.472, p.145144, Article 145144

2023

Link zum Volltext

Verfügbarkeit prüfen

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

The journal of physical chemistry letters, 2013-05, Vol.4 (10), p.1669-1675

2013

Link zum Volltext

Verfügbarkeit prüfen

Wave-function inspired density functional applied to the H2/\({{\rm{H}}}_{2}^{+}\) challenge

New journal of physics, 2016-07, Vol.18 (7), p.073026

2016

Link zum Volltext

Verfügbarkeit prüfen

Pulsed versus direct current electrochemical co-catalytic peroxymonosulfate-based system: Elevated degradation and energy efficiency with enhanced oxidation mechanisms

Journal of hazardous materials, 2023-09, Vol.458, p.132004-132004, Article 132004

2023

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 140

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(129)
Mit Volltextzugriff
(125)

Publikationsform

Sprache

Englisch
(138)
Japanisch
(21)

Erscheinungsjahr

n.n

Thema

Science & Technology
(99)
Physical Sciences
(49)
Chemistry
(37)
Physics
(35)
Life Sciences & Biomedicine
(31)
Humans
(24)
Chemistry, Physical
(22)
Physics, Atomic, Molecular & Chemical
(22)
Technology
(22)
Science & Technology - Other Topics
(17)
Chemistry, Multidisciplinary
(14)
Density Functional Theory
(14)
Materials Science
(13)
Animals
(11)
Mathematical Analysis
(11)
Multidisciplinary Sciences
(11)
Materials Science, Multidisciplinary
(10)
Approximation
(9)
Female
(9)
Male
(9)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(4)

Menü

Weitere Dienste

Einstellungen

XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures

Coupled Cluster Theory in Materials Science

Extending the reliability and applicability of B3LYP

Understanding band gaps of solids in generalized Kohn–Sham theory

Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

Polyvinylpyrrolidone‐Coordinated Single‐Site Platinum Catalyst Exhibits High Activity for Hydrogen Evolution Reaction

The X1s Method for Accurate Bond Dissociation Energies

Identification of Water Hexamer on Cu(111) Surfaces

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Utilization of Fe-Ethylenediamine-N,N′-Disuccinic Acid Complex for Electrochemical Co-Catalytic Activation of Peroxymonosulfate under Neutral Initial pH Conditions

fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Experimentally quantifying anion polarizability at the air/water interface

Effective Degradation of Metronidazole through Electrochemical Activation of Peroxymonosulfate: Mechanistic Insights and Implications

Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations

Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS

Resolving the chemical identity of H2SO4 derived anions on Pt(111) electrodes: they're sulfate

Hydrogen sulfide functions as a micro-modulator bound at the copper active site of Cu/Zn-SOD to regulate the catalytic activity of the enzyme

Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model

On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

Electrochemical activation of periodate: A novel strategy for the degradation of sulfamethoxazole with wide applicable pH range

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

Wave-function inspired density functional applied to the H2/\({{\rm{H}}}_{2}^{+}\) challenge

Pulsed versus direct current electrochemical co-catalytic peroxymonosulfate-based system: Elevated degradation and energy efficiency with enhanced oxidation mechanisms

Suchergebnisse filtern