UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 809

Sortiert nach

Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation

Energy & environmental science, 2016-01

2016

Link zum Volltext

Verfügbarkeit prüfen

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

Journal of physical chemistry. C, 2017-08, Vol.121 (34), p.18862-18866

2017

Link zum Volltext

Verfügbarkeit prüfen

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Nature communications, 2022-01, Vol.13 (1), p.419-419, Article 419

2022

Link zum Volltext

Verfügbarkeit prüfen

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Physical chemistry chemical physics : PCCP, 2020-04, Vol.22 (13), p.6797-683

2020

Link zum Volltext

Verfügbarkeit prüfen

Assessing GW Approaches for Predicting Core Level Binding Energies

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.877-883

2018

Link zum Volltext

Verfügbarkeit prüfen

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Journal of physical chemistry. C, 2016-03, Vol.120 (8), p.4392-4402

2016

Link zum Volltext

Verfügbarkeit prüfen

Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

Journal of physical chemistry. C, 2017-02, Vol.121 (7), p.3970-3977

2017

Link zum Volltext

Verfügbarkeit prüfen

Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry

Catalysis letters, 2020-09, Vol.150 (9), p.2457-2463

2020

Link zum Volltext

Verfügbarkeit prüfen

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

Journal of computational chemistry, 2017-04, Vol.38 (11), p.781-789

2017

Link zum Volltext

Verfügbarkeit prüfen

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3832-3839

2014

Link zum Volltext

Verfügbarkeit prüfen

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

Chemical Society reviews, 2014-07, Vol.43 (14), p.4922-4939

2014

Link zum Volltext

Verfügbarkeit prüfen

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

The Journal of chemical physics, 2016-10, Vol.145 (14), p.144303-144303

2016

Link zum Volltext

Verfügbarkeit prüfen

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184704-184704

2020

Link zum Volltext

Verfügbarkeit prüfen

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (3), p.12617-12625

2013

Link zum Volltext

Verfügbarkeit prüfen

Antimicrobial removal on piglets promotes health and higher bacterial diversity in the nasal microbiota

Scientific reports, 2019-04, Vol.9 (1), p.6545-6545, Article 6545

2019

Link zum Volltext

Verfügbarkeit prüfen

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

The Journal of chemical physics, 2015-06, Vol.142 (21), p.214102-214102

2015

Link zum Volltext

Verfügbarkeit prüfen

Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

Chemical reviews, 2013-06, Vol.113 (6), p.4456-4495

2013

Link zum Volltext

Verfügbarkeit prüfen

Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis

Nature communications, 2023-06, Vol.14 (1), p.3233-3233, Article 3233

2023

Link zum Volltext

Verfügbarkeit prüfen

Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum

Angewandte Chemie (International ed.), 2014-09, Vol.53 (39), p.10525-10530

International ed. in English, 2014

Link zum Volltext

Verfügbarkeit prüfen

Validation of Koopmans' theorem for density functional theory binding energies

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (6), p.4015-4019

2015

Link zum Volltext

Verfügbarkeit prüfen

Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N‑Doped Graphene

Journal of physical chemistry. C, 2019-05, Vol.123 (17), p.11319-11327

2019

Link zum Volltext

Verfügbarkeit prüfen

Active Sites for H2 Adsorption and Activation in Au/TiO2 and the Role of the Support

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.3750-3757

2009

Link zum Volltext

Verfügbarkeit prüfen

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244107-244107

2020

Link zum Volltext

Verfügbarkeit prüfen

Subsurface Carbon: A General Feature of Noble Metals

Angewandte Chemie (International ed.), 2019-02, Vol.58 (6), p.1744-1748

International ed. in English, 2019

Link zum Volltext

Verfügbarkeit prüfen

Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis

Applied surface science, 2020-05, Vol.513, p.145765, Article 145765

2020

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 809

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(724)
Mit Volltextzugriff
(797)

Publikationsform

Sprache

Englisch
(777)
Japanisch
(91)
Deutsch
(9)

Erscheinungsjahr

n.n

Thema

Science & Technology
(458)
Physical Sciences
(438)
Chemistry
(416)
Chemistry, Physical
(333)
Physics
(262)
Physics, Atomic, Molecular & Chemical
(158)
Technology
(152)
Materials Science
(134)
Materials Science, Multidisciplinary
(119)
Exact Sciences And Technology
(104)
Density Functional Theory
(86)
Science & Technology - Other Topics
(77)
Nanoscience & Nanotechnology
(71)
Physics, Condensed Matter
(66)
Catalysis
(65)
Physical And Theoretical Chemistry
(58)
General And Physical Chemistry
(54)
Chemistry, Multidisciplinary
(50)
Surface Chemistry
(46)
Electronic Structure
(43)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(9)

Menü

Weitere Dienste

Einstellungen

Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Assessing GW Approaches for Predicting Core Level Binding Energies

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

Orbitals Permit the Interpretation of Core-Level Spectroscopies in Terms of Chemistry

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

Antimicrobial removal on piglets promotes health and higher bacterial diversity in the nasal microbiota

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

Theoretical Approaches to Excited-State-Related Phenomena in Oxide Surfaces

Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis

Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum

Validation of Koopmans' theorem for density functional theory binding energies

Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N‑Doped Graphene

Active Sites for H2 Adsorption and Activation in Au/TiO2 and the Role of the Support

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

Subsurface Carbon: A General Feature of Noble Metals

Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis

Suchergebnisse filtern