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...

Grand canonical simulations of electrochemical interfaces in implicit solvation models

The Journal of chemical physics, 2019-01, Vol.150 (4), p.041730-041730

2019

Volltextzugriff (PDF)

Revised self-consistent continuum solvation in electronic-structure calculations

The Journal of chemical physics, 2012-02, Vol.136 (6), p.064102-064102-20

2012

Volltextzugriff (PDF)

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

The Journal of chemical physics, 2019-01, Vol.150 (4), p.041722-041722

2019

Volltextzugriff (PDF)

Continuum embeddings in condensed‐matter simulations

International journal of quantum chemistry, 2019-01, Vol.119 (1), p.n/a

2019

Volltextzugriff (PDF)

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Nature communications, 2018-08, Vol.9 (1), p.1-9, Article 3117

2018

Volltextzugriff (PDF)

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C‑Bound and O‑Bound Reaction Intermediates

Journal of physical chemistry. C, 2019-03, Vol.123 (10), p.5951-5963

2019

Volltextzugriff (PDF)

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Chemistry of materials, 2011-06, Vol.23 (11), p.2979-2986

2011

Volltextzugriff (PDF)

Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

The Journal of Chemical Physics, 2023-09, Vol.159 (11)

2023

Volltextzugriff (PDF)

Transport properties of room-temperature ionic liquids from classical molecular dynamics

The Journal of chemical physics, 2012-07, Vol.137 (4), p.044508-044508

2012

Volltextzugriff (PDF)

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

npj computational materials, 2019-10, Vol.5 (1), p.1-6, Article 100

2019

Volltextzugriff (PDF)

Oxygen Evolution on MoS2 Edges: Activation through Surface Oxidation

Journal of physical chemistry. C, 2021-05, Vol.125 (19), p.10397-10405

2021

Volltextzugriff (PDF)

Oxygen Evolution on MoS 2 Edges: Activation through Surface Oxidation

Journal of physical chemistry. C, 2021-05, Vol.125 (19), p.10397-10405

2021

Volltextzugriff (PDF)

Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction

ACS energy letters, 2020-03, Vol.5 (3), p.885-891

2020

Volltextzugriff (PDF)

Field-Aware Interfaces in Continuum Solvation

The journal of physical chemistry. B, 2019-04, Vol.123 (16), p.3513-3524

2019

Volltextzugriff (PDF)

Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides

The journal of physical chemistry letters, 2022-01, Vol.13 (1), p.58-65

2022

Volltextzugriff (PDF)

Soft‐sphere continuum solvation models for nonaqueous solvents

Journal of computational chemistry, 2024-04, Vol.45 (11), p.719-737

2024

Volltextzugriff (PDF)

Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape

The Journal of chemical physics, 2004-11, Vol.121 (20), p.10190-10202

2004

Volltextzugriff (PDF)

Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides

The journal of physical chemistry letters, 2021-12, Vol.13 (1)

2021

Volltextzugriff (PDF)

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The Journal of chemical physics, 2016-01, Vol.144 (1), p.014103-014103

2016

Volltextzugriff (PDF)

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Journal of chemical theory and computation, 2017-08, Vol.13 (8), p.3829-3845

2017

Volltextzugriff (PDF)

Identifying, By First-Principles Simulations, Cu[Amyloid-β] Species Making Fenton-Type Reactions in Alzheimer’s Disease

The journal of physical chemistry. B, 2013-12, Vol.117 (51), p.16455-16467

2013

Volltextzugriff (PDF)

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4636-4648

2017

Volltextzugriff (PDF)

Solvent-Aware Interfaces in Continuum Solvation

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1996-2009

2019

Volltextzugriff (PDF)

Electrostatics of solvated systems in periodic boundary conditions

Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 (24), Article 245101

2014

Volltextzugriff (PDF)

Bathochromic Shift in the UV–Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-11, Vol.124 (44), p.9288-9298

2020

Volltextzugriff (PDF)

1 – 25 von 47

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(42)
Mit Volltextzugriff
(46)

Publikationsform

Artikel
(45)
Buchkapitel
(2)

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(36)
Chemistry
(35)
Physical Sciences
(35)
Chemistry, Physical
(29)
Physics
(24)
Physics, Atomic, Molecular & Chemical
(19)
Materials Science
(14)
Solvation
(12)
Materials Science, Multidisciplinary
(9)
Technology
(9)
Computer Simulation
(8)
Science & Technology - Other Topics
(8)
Density Functional Theory
(7)
Molecular Dynamics
(7)
Solvents
(7)
Nanoscience & Nanotechnology
(6)
Aqueous Solutions
(5)
Electrolytes
(5)
Chemical Reactions
(4)
Chemistry, Multidisciplinary
(4)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Revised self-consistent continuum solvation in electronic-structure calculations

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

Continuum embeddings in condensed‐matter simulations

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C‑Bound and O‑Bound Reaction Intermediates

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

Transport properties of room-temperature ionic liquids from classical molecular dynamics

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Oxygen Evolution on MoS2 Edges: Activation through Surface Oxidation

Oxygen Evolution on MoS 2 Edges: Activation through Surface Oxidation

Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction

Field-Aware Interfaces in Continuum Solvation

Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides

Soft‐sphere continuum solvation models for nonaqueous solvents

Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape

Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Identifying, By First-Principles Simulations, Cu[Amyloid-β] Species Making Fenton-Type Reactions in Alzheimer’s Disease

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Solvent-Aware Interfaces in Continuum Solvation

Electrostatics of solvated systems in periodic boundary conditions

Bathochromic Shift in the UV–Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations

Suchergebnisse filtern