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...

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

Langmuir, 2012-03, Vol.28 (9), p.4187-4197

2012

Volltextzugriff (PDF)

A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders

Physical chemistry chemical physics : PCCP, 2022-05, Vol.24 (19), p.1163-11615

2022

Volltextzugriff (PDF)

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

Physical chemistry chemical physics : PCCP, 2016-09, Vol.18 (34), p.23695-2371

2016

Volltextzugriff (PDF)

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (36), p.15062-15077

2013

Volltextzugriff (PDF)

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study

Physical chemistry chemical physics : PCCP, 2018-01, Vol.2 (1), p.284-298

2018

Volltextzugriff (PDF)

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.1822-1834

2021

Volltextzugriff (PDF)

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

The journal of physical chemistry. B, 2018-04, Vol.122 (14), p.4083-4092

2018

Volltextzugriff (PDF)

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Nature materials, 2021-12, Vol.20 (12), p.1689-1694

2021

Volltextzugriff (PDF)

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

The journal of physical chemistry. B, 2017-06, Vol.121 (24), p.6021-6032

2017

Volltextzugriff (PDF)

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (5), p.1040-1053

2008

Volltextzugriff (PDF)

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.3322-3337

2022

Volltextzugriff (PDF)

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (32), p.6633-6642

2018

Volltextzugriff (PDF)

Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy

Nature materials, 2020-06, Vol.19 (6), p.637-643

2020

Volltextzugriff (PDF)

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Nanoscale, 2022-05, Vol.14 (17), p.6357-6372

2022

Volltextzugriff (PDF)

Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study

Angewandte Chemie (International ed.), 2019-09, Vol.58 (36), p.12420-12424

International ed. in English, 2019

Volltextzugriff (PDF)

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations

The journal of physical chemistry letters, 2018-02, Vol.9 (4), p.825-829

2018

Volltextzugriff (PDF)

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

Nature communications, 2018-06, Vol.9 (1), p.2266-9, Article 2266

2018

Volltextzugriff (PDF)

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

ACS applied materials & interfaces, 2016-04, Vol.8 (14), p.8859-8863

2016

Volltextzugriff (PDF)

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

Journal of the American Chemical Society, 2012-02, Vol.134 (6), p.3042-3053

2012

Volltextzugriff (PDF)

Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

Nano letters, 2014, Vol.14 (4), p.1836-1842

2014

Volltextzugriff (PDF)

The ReaxFF reactive force-field: development, applications and future directions

npj computational materials, 2016-03, Vol.2 (1), p.15011-15011, Article 15011

2016

Volltextzugriff (PDF)

Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (6), p.1821-1830

2013

Volltextzugriff (PDF)

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (41), p.8044-8055

2016

Volltextzugriff (PDF)

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3463-3472

2016

Volltextzugriff (PDF)

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (11), p.2978-2985

2012

Volltextzugriff (PDF)

1 – 25 von 674

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(651)
Mit Volltextzugriff
(662)

Publikationsform

Sprache

Englisch
(660)
Deutsch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(474)
Physical Sciences
(393)
Chemistry
(327)
Chemistry, Physical
(288)
Technology
(247)
Materials Science
(240)
Physics
(215)
Materials Science, Multidisciplinary
(196)
Molecular Dynamics
(148)
Physics, Atomic, Molecular & Chemical
(133)
Science & Technology - Other Topics
(132)
Nanoscience & Nanotechnology
(115)
Simulation
(71)
Reaxff
(63)
Computer Simulation
(57)
Exact Sciences And Technology
(55)
Engineering
(53)
Chemistry, Multidisciplinary
(47)
Physics, Applied
(46)
Inorganic, Organic, Physical, And Analytical Chemistry
(39)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(13)

Menü

Weitere Dienste

Einstellungen

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

A reactive molecular dynamics study of bi-modal particle size distribution in binder-jetting additive manufacturing using stainless-steel powders

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field

Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: a ReaxFF molecular dynamics study

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study

Grotthuss versus Vehicular Transport of Hydroxide in Anion-Exchange Membranes: Insight from Combined Reactive and Nonreactive Molecular Simulations

In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites

Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics

The ReaxFF reactive force-field: development, applications and future directions

Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

Suchergebnisse filtern