UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 173

Sortiert nach

PHON: A program to calculate phonons using the small displacement method

Computer physics communications, 2009-12, Vol.180 (12), p.2622-2633

Alfe, D

2009

Volltextzugriff (PDF)

Perspective: How good is DFT for water?

The Journal of chemical physics, 2016-04, Vol.144 (13), p.130901-130901

2016

Volltextzugriff (PDF)

Thermal and electrical conductivity of iron at Earth's core conditions

Nature (London), 2012-05, Vol.485 (7398), p.355-358

2012

Volltextzugriff (PDF)

Melting curve of MgO from first-principles simulations

Physical review letters, 2005-06, Vol.94 (23), p.235701.1-235701.4, Article 235701

ALFE, Dario

2005

Volltextzugriff (PDF)

Nanoscale π-π stacked molecules are bound by collective charge fluctuations

Nature communications, 2017-02, Vol.8 (1), p.14052-14052, Article 14052

2017

Volltextzugriff (PDF)

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.358-368

2019

Volltextzugriff (PDF)

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4591-4604

2024

Volltextzugriff (PDF)

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

The journal of physical chemistry letters, 2014-03, Vol.5 (5), p.849-855

2014

Volltextzugriff (PDF)

Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Earth and planetary science letters, 2022-04, Vol.584, p.117466, Article 117466

2022

Volltextzugriff (PDF)

Development of a machine learning potential for graphene

Physical review. B, 2018-02, Vol.97 (5), Article 054303

2018

Volltextzugriff (PDF)

How strongly do hydrogen and water molecules stick to carbon nanomaterials?

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

Volltextzugriff (PDF)

Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Earth and planetary science letters, 2014-05, Vol.393, p.159-164

2014

Volltextzugriff (PDF)

Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

Volltextzugriff (PDF)

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (48), p.10475-10484

2021

Volltextzugriff (PDF)

Assessing the inner core nucleation paradox with atomic-scale simulations

Earth and planetary science letters, 2019-02, Vol.507, p.1-9

2019

Volltextzugriff (PDF)

Adsorption and diffusion of water on graphene from first principles

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (3), Article 033402

2011

Volltextzugriff (PDF)

Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials

Geochimica et cosmochimica acta, 2020-12, Vol.291, p.5-18

2020

Volltextzugriff (PDF)

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4317-4322

2012

Volltextzugriff (PDF)

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134105-134105

2019

Volltextzugriff (PDF)

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134701-134701

2022

Volltextzugriff (PDF)

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Scientific reports, 2021-07, Vol.11 (1), p.15025-15025, Article 15025

2021

Volltextzugriff (PDF)

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical review letters, 2024-07, Vol.133 (4), p.046401, Article 046401

2024

Volltextzugriff (PDF)

Can homogeneous nucleation resolve the inner core nucleation paradox?

Earth and planetary science letters, 2023-07, Vol.614, p.118176, Article 118176

2023

Volltextzugriff (PDF)

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

Volltextzugriff (PDF)

Melting curve of face-centered-cubic nickel from first-principles calculations

Physical review. B, Condensed matter and materials physics, 2013-07, Vol.88 (2), Article 024111

2013

Volltextzugriff (PDF)

1 – 25 von 173

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(156)
Mit Volltextzugriff
(172)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(130)
Physical Sciences
(117)
Physics
(79)
Chemistry
(53)
Chemistry, Physical
(43)
Technology
(38)
Materials Science
(36)
Materials Science, Multidisciplinary
(30)
Physics, Atomic, Molecular & Chemical
(29)
Physics, Condensed Matter
(27)
Geochemistry & Geophysics
(26)
Core
(25)
Density Functional Theory
(25)
Iron
(22)
Pressure
(22)
Temperature
(21)
Molecular Dynamics
(20)
Physics, Applied
(20)
Metals
(19)
High Pressure
(17)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(1)
... seit 90 Tagen
(5)

Menü

Weitere Dienste

Einstellungen

PHON: A program to calculate phonons using the small displacement method

Perspective: How good is DFT for water?

Thermal and electrical conductivity of iron at Earth's core conditions

Melting curve of MgO from first-principles simulations

Nanoscale π-π stacked molecules are bound by collective charge fluctuations

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Development of a machine learning potential for graphene

How strongly do hydrogen and water molecules stick to carbon nanomaterials?

Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Fast and accurate quantum Monte Carlo for molecular crystals

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

Assessing the inner core nucleation paradox with atomic-scale simulations

Adsorption and diffusion of water on graphene from first principles

Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Can homogeneous nucleation resolve the inner core nucleation paradox?

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Melting curve of face-centered-cubic nickel from first-principles calculations

Suchergebnisse filtern