UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 3.727

Sortiert nach

Ab initio theory and modeling of water

Proceedings of the National Academy of Sciences - PNAS, 2017-10, Vol.114 (41), p.10846-10851

2017

Volltextzugriff (PDF)

Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics

Chemical science (Cambridge), 2020-03, Vol.11 (9), p.2335-2341

2020

Volltextzugriff (PDF)

When do short-range atomistic machine-learning models fall short?

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034111-034111

2021

Volltextzugriff (PDF)

Raman spectrum and polarizability of liquid water from deep neural networks

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1592-162

2020

Volltextzugriff (PDF)

Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations

The journal of physical chemistry letters, 2023-06, Vol.14 (24), p.5560-5566

2023

Volltextzugriff (PDF)

Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

Proceedings of the National Academy of Sciences - PNAS, 2023-11, Vol.120 (46), p.1-e2302468120

2023

Volltextzugriff (PDF)

Una nueva manera de interpretar el método de tres puntos para el modelado del terreno en dos capas horizontales

Memoria, investigaciones en ingeniería, 2022-12 (23), p.88-105

Andrade, Marcos

2022

Volltextzugriff (PDF)

CuO/NiOx thin film–based photocathodes for photoelectrochemical water splitting

Journal of solid state electrochemistry, 2020-08, Vol.24 (8), p.1899-1908

2020

Volltextzugriff (PDF)

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2

The journal of physical chemistry letters, 2018-12, Vol.9 (23), p.6716-6721

2018

Volltextzugriff (PDF)

Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations

Proceedings of the National Academy of Sciences - PNAS, 2023-01, Vol.120 (2), p.1-e2212250120

2023

Volltextzugriff (PDF)

Lanthanum‐Based Perovskites for Catalytic Oxygen Evolution Reaction

ChemElectroChem, 2020-08, Vol.7 (15), p.3173-3192

2020

Volltextzugriff (PDF)

Photoelectrocatalytic reduction of nitrobenzene on Bi-doped CuGaS2 films

Chemosphere (Oxford), 2018-12, Vol.212, p.79-86

2018

Volltextzugriff (PDF)

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

Chemical science (Cambridge), 2021-04, Vol.12 (16), p.5865-5873

2021

Volltextzugriff (PDF)

Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

ACS applied materials & interfaces, 2024-06, Vol.16 (24), p.31687-31695

2024

Volltextzugriff (PDF)

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

The journal of physical chemistry letters, 2024-07, Vol.15 (26), p.6818-6825

2024

Volltextzugriff (PDF)

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.4182-4201

2023

Volltextzugriff (PDF)

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

The journal of physical chemistry letters, 2020-11, Vol.11 (21), p.9461-9467

2020

Volltextzugriff (PDF)

Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

Journal of physical chemistry. C, 2023-05, Vol.127 (20), p.9750-9758

2023

Volltextzugriff (PDF)

Water dissociation at the water-rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

Proceedings of the National Academy of Sciences - PNAS, 2023-01, Vol.120 (2), p.e2212250120

2023

Volltextzugriff (PDF)

Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia

Chemical science (Cambridge), 2024-07, Vol.15 (33), p.13173-13180

2024

Volltextzugriff (PDF)

Plant Co-expression Annotation Resource: a web server for identifying targets for genetically modified crop breeding pipelines

BMC bioinformatics, 2021-02, Vol.22 (1), p.46-14, Article 46

2021

Volltextzugriff (PDF)

Ion dehydration controls adsorption at the micellar interface: hydrotropic ions

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (45), p.3658-3666

2017

Volltextzugriff (PDF)

A novel and efficient epoxy/chitosan cement slurry for use in severe acidic environments of oil wells—Structural characterization and kinetic modeling

Journal of hazardous materials, 2012-04, Vol.213-214, p.109-116

2012

Volltextzugriff (PDF)

Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

Chemical communications (Cambridge, England), 2023-09, Vol.59 (72), p.10737-10740

2023

Volltextzugriff (PDF)

Integrating Machine Learning Potential and X‑ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Chemistry of materials, 2024-05, Vol.36 (9), p.4144-4156

2024

Volltextzugriff (PDF)

1 – 25 von 3.727

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(2.886)
Mit Volltextzugriff
(3.473)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

7 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(1.580)
Life Sciences & Biomedicine
(1.184)
Humans
(451)
Male
(300)
Female
(299)
Physical Sciences
(287)
Technology
(252)
Animals
(211)
Brazil
(169)
Chemistry
(165)
Agriculture
(163)
Middle Aged
(160)
Adult
(148)
Aged
(123)
Science & Technology - Other Topics
(112)
Engineering
(109)
Environmental Sciences & Ecology
(109)
Environmental Sciences
(104)
Veterinary Sciences
(99)
Surgery
(95)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(18)
... seit 90 Tagen
(105)

Menü

Weitere Dienste

Einstellungen

Ab initio theory and modeling of water

Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics

When do short-range atomistic machine-learning models fall short?

Raman spectrum and polarizability of liquid water from deep neural networks

Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations

Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

Una nueva manera de interpretar el método de tres puntos para el modelado del terreno en dos capas horizontales

CuO/NiOx thin film–based photocathodes for photoelectrochemical water splitting

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2

Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations

Lanthanum‐Based Perovskites for Catalytic Oxygen Evolution Reaction

Photoelectrocatalytic reduction of nitrobenzene on Bi-doped CuGaS2 films

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations

Nuclear Quantum Effects on the Electronic Structure of Water and Ice

High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

Characterizing Structure-Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics

Water dissociation at the water-rutile TiO 2 (110) interface from ab initio-based deep neural network simulations

Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia

Plant Co-expression Annotation Resource: a web server for identifying targets for genetically modified crop breeding pipelines

Ion dehydration controls adsorption at the micellar interface: hydrotropic ions

A novel and efficient epoxy/chitosan cement slurry for use in severe acidic environments of oil wells—Structural characterization and kinetic modeling

Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

Integrating Machine Learning Potential and X‑ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Suchergebnisse filtern