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...

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (19), p.1247-1244

2015

Volltextzugriff (PDF)

Gas hydrates in sustainable chemistry

Chemical Society reviews, 2020-08, Vol.49 (15), p.5225-539

2020

Volltextzugriff (PDF)

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

The Journal of chemical physics, 2017-07, Vol.147 (3), p.031102-031102

2017

Volltextzugriff (PDF)

Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations

Journal of physical chemistry. C, 2017-03, Vol.121 (12), p.6701-6711

2017

Volltextzugriff (PDF)

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

The Journal of chemical physics, 2018-03, Vol.148 (11), p.114504-114504

2018

Volltextzugriff (PDF)

The Quest for Industrially and Environmentally Efficient Nanobubble Engineering: Electric-Field versus Mechanical Generation Approaches

Applied sciences, 2024-09, Vol.14 (17), p.7636

English, Niall J.

2024

Volltextzugriff (PDF)

The Importance of Precursors and Modification Groups of Aerogels in CO2 Capture

Molecules (Basel, Switzerland), 2021-08, Vol.26 (16), p.5023

2021

Volltextzugriff (PDF)

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Journal of physical chemistry. C, 2014-10, Vol.118 (40), p.22847-22857

2014

Volltextzugriff (PDF)

Temperature-dependent kinetic pathways featuring distinctive thermal-activation mechanisms in structural evolution of ice VII

Proceedings of the National Academy of Sciences - PNAS, 2020-07, Vol.117 (27), p.15437-15442

2020

Volltextzugriff (PDF)

Massive generation of metastable bulk nanobubbles in water by external electric fields

Science advances, 2020-04, Vol.6 (14), p.eaaz0094-eaaz0094

2020

Volltextzugriff (PDF)

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

The Journal of chemical physics, 2012-06, Vol.136 (22), p.224301-224301

2012

Volltextzugriff (PDF)

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

The Journal of chemical physics, 2018-05, Vol.148 (20), p.204505-204505

2018

Volltextzugriff (PDF)

Environmental Exploration of Ultra-Dense Nanobubbles: Rethinking Sustainability

Environments (Basel, Switzerland), 2022-03, Vol.9 (3), p.33

English, Niall J.

2022

Volltextzugriff (PDF)

Molecular Simulation of External Electric Fields on the Crystal State: A Perspective

Crystals (Basel), 2021-11, Vol.11 (11), p.1405

English, Niall J.

2021

Volltextzugriff (PDF)

Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

International journal of molecular sciences, 2022-12, Vol.23 (24), p.15949

2022

Volltextzugriff (PDF)

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis

Journal of the American Chemical Society, 2013-12, Vol.135 (50), p.18892-18900

2013

Volltextzugriff (PDF)

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

The Journal of chemical physics, 2013-09, Vol.139 (9), p.094701-094701

2013

Volltextzugriff (PDF)

A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

International journal of molecular sciences, 2019-12, Vol.21 (1), p.277

2019

Volltextzugriff (PDF)

Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems

Crystals (Basel), 2023-07, Vol.13 (7), p.1122

2023

Volltextzugriff (PDF)

In Situ Synchrotron X-ray Diffraction Studies of Hydrogen-Desorption Properties of 2LiBH4–Mg2FeH6 Composite

Molecules (Basel, Switzerland), 2021-08, Vol.26 (16), p.4853

2021

Volltextzugriff (PDF)

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

The Journal of chemical physics, 2013-03, Vol.138 (9), p.094507-094507

2013

Volltextzugriff (PDF)

Fate of Nanobubbles Generated from CO2–Hydrate Dissociation: Coexistence with Nanodroplets—A Combined Investigation from Experiment and Molecular Dynamics Simulations

Small structures, 2024-09, Vol.5 (9), p.n/a

2024

Volltextzugriff (PDF)

A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle

Applied sciences, 2022-01, Vol.12 (2), p.780

2022

Volltextzugriff (PDF)

Mechanisms for thermal conduction in methane hydrate

Physical review letters, 2009-07, Vol.103 (1), p.015901-015901, Article 015901

2009

Volltextzugriff (PDF)

Novel Superstructure-Phase Two-Dimensional Material 1T‑VSe2 at High Pressure

The journal of physical chemistry letters, 2020-01, Vol.11 (2), p.380-386

2020

Volltextzugriff (PDF)

1 – 25 von 375

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(359)
Mit Volltextzugriff
(362)

Publikationsform

Sprache

Englisch
(367)

Erscheinungsjahr

n.n

Thema

Science & Technology
(266)
Physical Sciences
(226)
Chemistry
(202)
Chemistry, Physical
(162)
Physics
(147)
Physics, Atomic, Molecular & Chemical
(113)
Technology
(102)
Molecular Dynamics
(91)
Materials Science
(79)
Materials Science, Multidisciplinary
(73)
Science & Technology - Other Topics
(44)
Nanoscience & Nanotechnology
(35)
Chemistry, Multidisciplinary
(33)
Water
(33)
Electric Fields
(27)
Simulation
(25)
Life Sciences & Biomedicine
(23)
Molecular Dynamics Simulation
(23)
Physics, Applied
(22)
Density Functional Theory
(21)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

Gas hydrates in sustainable chemistry

Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics

Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

The Quest for Industrially and Environmentally Efficient Nanobubble Engineering: Electric-Field versus Mechanical Generation Approaches

The Importance of Precursors and Modification Groups of Aerogels in CO2 Capture

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Temperature-dependent kinetic pathways featuring distinctive thermal-activation mechanisms in structural evolution of ice VII

Massive generation of metastable bulk nanobubbles in water by external electric fields

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

Pressure dependence of structural properties of ice VII: An ab initio molecular-dynamics study

Environmental Exploration of Ultra-Dense Nanobubbles: Rethinking Sustainability

Molecular Simulation of External Electric Fields on the Crystal State: A Perspective

Vibrational Analysis of Hydration-Layer Water around Ubiquitin, Unpeeled Layer by Layer: Molecular-Dynamics Perceptions

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums

Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems

In Situ Synchrotron X-ray Diffraction Studies of Hydrogen-Desorption Properties of 2LiBH4–Mg2FeH6 Composite

Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydrates

Fate of Nanobubbles Generated from CO2–Hydrate Dissociation: Coexistence with Nanodroplets—A Combined Investigation from Experiment and Molecular Dynamics Simulations

A DFTB-Based Molecular Dynamics Investigation of an Explicitly Solvated Anatase Nanoparticle

Mechanisms for thermal conduction in methane hydrate

Novel Superstructure-Phase Two-Dimensional Material 1T‑VSe2 at High Pressure

Suchergebnisse filtern