UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 579

Sortiert nach

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Chemphyschem, 2011-12, Vol.12 (17), p.3414-3420

2011

Link zum Volltext

Verfügbarkeit prüfen

Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects

Physical review letters, 2008-12, Vol.101 (26), p.266106-266106, Article 266106

2008

Link zum Volltext

Verfügbarkeit prüfen

GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment

The Journal of chemical physics, 2016-11, Vol.145 (17), p.174305-174305

2016

Link zum Volltext

Verfügbarkeit prüfen

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

The journal of physical chemistry letters, 2014-12, Vol.5 (24), p.4275-4284

2014

Link zum Volltext

Verfügbarkeit prüfen

Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces

Nature materials, 2012-04, Vol.11 (6), p.530-535

2012

Link zum Volltext

Verfügbarkeit prüfen

Red and blue shift of liquid water’s excited states: A many body perturbation study

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

Link zum Volltext

Verfügbarkeit prüfen

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (38), p.9282-9292

2013

Link zum Volltext

Verfügbarkeit prüfen

Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes

ChemistryOpen (Weinheim), 2022-06, Vol.11 (6), p.e202200077-n/a

2022

Link zum Volltext

Verfügbarkeit prüfen

Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Applied surface science, 2014, Vol.288, p.275-287

2014

Link zum Volltext

Verfügbarkeit prüfen

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1449-1459

2008

Link zum Volltext

Verfügbarkeit prüfen

Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

Journal of physical chemistry. C, 2020-12, Vol.124 (52), p.28520-28530

2020

Link zum Volltext

Verfügbarkeit prüfen

The structure of reconstructed chalcopyrite surfaces

Surface science, 2018-03, Vol.669, p.1-9

2018

Link zum Volltext

Verfügbarkeit prüfen

Theoretical study of the adsorption of benzene on coinage metals

Beilstein journal of organic chemistry, 2014-08, Vol.10 (1), p.1775-1784

2014

Link zum Volltext

Verfügbarkeit prüfen

The Electrochemical Synthesis of Polycationic Clusters

Angewandte Chemie (International ed.), 2016-01, Vol.55 (3), p.1173-1177

International ed. in English, 2016

Link zum Volltext

Verfügbarkeit prüfen

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

Journal of computational chemistry, 2022-05, Vol.43 (12), p.839-846

2022

Link zum Volltext

Verfügbarkeit prüfen

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations

Journal of computational chemistry, 2021-06, Vol.42 (15), p.1064-1072

2021

Link zum Volltext

Verfügbarkeit prüfen

Revisiting CaMnO3 as a Proton ConductorA Theoretical Perspective

Journal of physical chemistry. C, 2024-04, Vol.128 (13), p.5429-5435

2024

Link zum Volltext

Verfügbarkeit prüfen

Revisiting CaMnO 3 as a Proton Conductor─A Theoretical Perspective

Journal of physical chemistry. C, 2024-04, Vol.128 (13), p.5429-5435

2024

Link zum Volltext

Verfügbarkeit prüfen

Research Update: Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe2O4) under visible light irradiation

APL materials, 2015-10, Vol.3 (10), p.104001-104001-15

2015

Link zum Volltext

Verfügbarkeit prüfen

Exploiting phase transitions in catalysis: reaction of CO2 and H2 on doped VO2 -polymorphs

Journal of physics. Condensed matter, 2024-04, Vol.36 (14), p.145402

2024

Link zum Volltext

Verfügbarkeit prüfen

Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

Journal of physical chemistry. C, 2009-01, Vol.113 (2), p.672-676

2009

Link zum Volltext

Verfügbarkeit prüfen

Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

Journal of computational chemistry, 2020-01, Vol.41 (3), p.258-265

2020

Link zum Volltext

Verfügbarkeit prüfen

Anisotropy of the Pressure Effect in the Ti 3 O 5 Phase Transition Process Resolved by Direction-Dependent Interface Propagation

Journal of physical chemistry. C, 2023-10, Vol.127 (41), p.20530-20538

2023

Link zum Volltext

Verfügbarkeit prüfen

Doping Effect on the Electronic Structure and Heat-Storage Properties of Ti 3 O 5

Journal of physical chemistry. C, 2023-06, Vol.127 (22), p.10445-10452

2023

Link zum Volltext

Verfügbarkeit prüfen

Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFe2O4/CNT composite

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (28), p.19129-19141

2018

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 579

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(412)
Mit Volltextzugriff
(551)

Publikationsform

1 weiteren anzeigen...

Weniger anzeigen...

Sprache

Englisch
(456)
Deutsch
(126)
Japanisch
(42)
Russisch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(250)
Physical Sciences
(221)
Chemistry
(193)
Chemistry, Physical
(134)
Physics
(115)
Materials Science
(68)
Technology
(66)
Materials Science, Multidisciplinary
(60)
Physics, Condensed Matter
(51)
Physics, Atomic, Molecular & Chemical
(49)
Exact Sciences And Technology
(48)
Science & Technology - Other Topics
(40)
Nanoscience & Nanotechnology
(37)
Density Functional Theory
(34)
Chemistry, Multidisciplinary
(28)
Chemistry, Inorganic & Nuclear
(25)
Life Sciences & Biomedicine
(25)
Mathematical Analysis
(22)
Physics, Applied
(22)
Adsorption
(21)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(6)
... seit 90 Tagen
(8)

Menü

Weitere Dienste

Einstellungen

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects

GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces

Red and blue shift of liquid water’s excited states: A many body perturbation study

Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations

Effect of Doping on Rutile TiO2 Surface Stability and Crystal Shapes

Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

Theoretical Study of Polar Spinel Surfaces: Effect of Termination and Cation Inversion on Structure and Stability

The structure of reconstructed chalcopyrite surfaces

Theoretical study of the adsorption of benzene on coinage metals

The Electrochemical Synthesis of Polycationic Clusters

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the fifth period for solid‐state calculations

BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations

Revisiting CaMnO3 as a Proton ConductorA Theoretical Perspective

Revisiting CaMnO 3 as a Proton Conductor─A Theoretical Perspective

Research Update: Photoelectrochemical water splitting and photocatalytic hydrogen production using ferrites (MFe2O4) under visible light irradiation

Exploiting phase transitions in catalysis: reaction of CO2 and H2 on doped VO2 -polymorphs

Density Functional Theory Study for the Stability and Ionic Conductivity of Li2O Surfaces

Critical Assessment of the DFT + U Approach for the Prediction of Vanadium Dioxide Properties

Anisotropy of the Pressure Effect in the Ti 3 O 5 Phase Transition Process Resolved by Direction-Dependent Interface Propagation

Doping Effect on the Electronic Structure and Heat-Storage Properties of Ti 3 O 5

Transition metal cations on the move: simultaneous operando X-ray absorption spectroscopy and X-ray diffraction investigations during Li uptake and release of a NiFe2O4/CNT composite

Suchergebnisse filtern