UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 1.221

Sortiert nach

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5685-5694

2020

Link zum Volltext

Verfügbarkeit prüfen

Geometry optimization using Gaussian process regression in internal coordinate systems

The Journal of chemical physics, 2020-02, Vol.152 (8), p.084112-084112

2020

Link zum Volltext

Verfügbarkeit prüfen

Methane-selective nanoporous graphene membranes for gas purification

Physical chemistry chemical physics : PCCP, 2012-10, Vol.14 (38), p.13292-13298

2012

Link zum Volltext

Verfügbarkeit prüfen

Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

The Journal of chemical physics, 2023-07, Vol.159 (1)

2023

Link zum Volltext

Verfügbarkeit prüfen

Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

Journal of physical chemistry. C, 2012-05, Vol.116 (19), p.10819-10827

2012

Link zum Volltext

Verfügbarkeit prüfen

Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (13), p.7553-7574

2021

Link zum Volltext

Verfügbarkeit prüfen

Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

Journal of physical chemistry. C, 2019-09, Vol.123 (37), p.23064-23074

2019

Link zum Volltext

Verfügbarkeit prüfen

Festschrift for Wolfgang E. Ernst - electronic and nuclear dynamics and their interplay in molecules, clusters and on surfaces

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (17), p.1188-11882

2023

Link zum Volltext

Verfügbarkeit prüfen

Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-03, Vol.126 (10), p.1674-1680

2022

Link zum Volltext

Verfügbarkeit prüfen

Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6513-6523

2019

Link zum Volltext

Verfügbarkeit prüfen

The impact of swift electrons on the segregation of Ni-Au nanoalloys

Applied physics letters, 2019-09, Vol.115 (12)

2019

Link zum Volltext

Verfügbarkeit prüfen

Model for elastic relaxation phenomena in finite 2D hexagonal molecular lattices

Physical review letters, 2009-06, Vol.102 (25), p.257204-257204, Article 257204

2009

Link zum Volltext

Verfügbarkeit prüfen

A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet

Molecules (Basel, Switzerland), 2021-09, Vol.26 (19), p.5783

2021

Link zum Volltext

Verfügbarkeit prüfen

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (47), p.2727-2734

2013

Link zum Volltext

Verfügbarkeit prüfen

Femtosecond photoexcitation dynamics inside a quantum solvent

Nature communications, 2018-10, Vol.9 (1), p.4006-6, Article 4006

2018

Link zum Volltext

Verfügbarkeit prüfen

Stability of Core–Shell Nanoparticles for Catalysis at Elevated Temperatures: Structural Inversion in the Ni–Au System Observed at Atomic Resolution

Chemistry of materials, 2018-02, Vol.30 (3), p.1113-1120

2018

Link zum Volltext

Verfügbarkeit prüfen

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

Applied catalysis. A, General, 2015-10, Vol.506 (C), p.25-32

2015

Link zum Volltext

Verfügbarkeit prüfen

Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.2457-24575

2015

Link zum Volltext

Verfügbarkeit prüfen

Mixed-metal nanoparticles: phase transitions and diffusion in Au-VO clusters

Faraday discussions, 2023-01, Vol.242, p.16-173

2023

Link zum Volltext

Verfügbarkeit prüfen

Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory

Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (16), p.185-1812

2015

Link zum Volltext

Verfügbarkeit prüfen

Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles

Physical review. B, Condensed matter and materials physics, 2011-10, Vol.84 (13), Article 134102

2011

Link zum Volltext

Verfügbarkeit prüfen

Stability and Reversible Oxidation of Sub-Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling

Chemistry : a European journal, 2023-09, Vol.29 (49), p.e202301517

2023

Link zum Volltext

Verfügbarkeit prüfen

On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory

Journal of physical chemistry. C, 2019-11, Vol.123 (44), p.27064-27072

2019

Link zum Volltext

Verfügbarkeit prüfen

Single-nanoparticle phase transitions visualized by four-dimensional electron microscopy

Nature chemistry, 2013-05, Vol.5 (5), p.395

2013

Link zum Volltext

Verfügbarkeit prüfen

Controlling Lanthanide Exchange in Triple‐Stranded Helicates: A Way to Optimize Molecular Light‐Upconversion

Angewandte Chemie (International ed.), 2017-11, Vol.56 (46), p.14612-14617

International ed. in English, 2017

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 1.221

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(875)
Mit Volltextzugriff
(1.167)

Publikationsform

1 weiteren anzeigen...

Weniger anzeigen...

Sprache

2 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(608)
Life Sciences & Biomedicine
(311)
Physical Sciences
(240)
Humans
(220)
Chemistry
(210)
Female
(124)
Male
(120)
Physics
(120)
Technology
(91)
Chemistry, Physical
(77)
Adult
(76)
Animals
(75)
Biological And Medical Sciences
(64)
Middle Aged
(64)
Physics, Atomic, Molecular & Chemical
(63)
Chemistry, Multidisciplinary
(55)
Physical And Theoretical Chemistry
(52)
Medical Sciences
(51)
Science & Technology - Other Topics
(50)
Aged
(48)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Geometry optimization using Gaussian process regression in internal coordinate systems

Methane-selective nanoporous graphene membranes for gas purification

Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

Festschrift for Wolfgang E. Ernst - electronic and nuclear dynamics and their interplay in molecules, clusters and on surfaces

Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes

Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations

The impact of swift electrons on the segregation of Ni-Au nanoalloys

Model for elastic relaxation phenomena in finite 2D hexagonal molecular lattices

A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet

Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

Femtosecond photoexcitation dynamics inside a quantum solvent

Stability of Core–Shell Nanoparticles for Catalysis at Elevated Temperatures: Structural Inversion in the Ni–Au System Observed at Atomic Resolution

Ethane and propane dehydrogenation over PtIr/Mg(Al)O

Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets

Mixed-metal nanoparticles: phase transitions and diffusion in Au-VO clusters

Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory

Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles

Stability and Reversible Oxidation of Sub-Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling

On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory

Single-nanoparticle phase transitions visualized by four-dimensional electron microscopy

Controlling Lanthanide Exchange in Triple‐Stranded Helicates: A Way to Optimize Molecular Light‐Upconversion

Suchergebnisse filtern