UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 81

Sortiert nach

CRYSTAL14: A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

Link zum Volltext

Verfügbarkeit prüfen

Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study

Materials, 2024-02, Vol.17 (5), p.1061

2024

Link zum Volltext

Verfügbarkeit prüfen

Combined DFT-D3 Computational and Experimental Studies on g-C3N4: New Insight into Structure, Optical, and Vibrational Properties

Materials, 2023-05, Vol.16 (10), p.3644

2023

Link zum Volltext

Verfügbarkeit prüfen

Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

Journal of physical chemistry. C, 2017-04, Vol.121 (14), p.8109-8119

2017

Link zum Volltext

Verfügbarkeit prüfen

Fast inertial relaxation engine in the CRYSTAL code

AIP advances, 2022-01, Vol.12 (1), p.015323-015323-10

2022

Link zum Volltext

Verfügbarkeit prüfen

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

Journal of physical chemistry. C, 2020-07, Vol.124 (28), p.14997-15006

2020

Link zum Volltext

Verfügbarkeit prüfen

Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte

Journal of physical chemistry. C, 2022-09, Vol.126 (36), p.15118-15127

2022

Link zum Volltext

Verfügbarkeit prüfen

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride

Molecules (Basel, Switzerland), 2021-07, Vol.26 (14), p.4227

2021

Link zum Volltext

Verfügbarkeit prüfen

Roadmap on thermoelectricity

Nanotechnology, 2023-05, Vol.34 (29), p.292001

2023

Link zum Volltext

Verfügbarkeit prüfen

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (32), p.20970-20980

2018

Link zum Volltext

Verfügbarkeit prüfen

Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials

Nanomaterials (Basel, Switzerland), 2022-12, Vol.12 (23), p.4343

2022

Link zum Volltext

Verfügbarkeit prüfen

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

The journal of physical chemistry. B, 2009-02, Vol.113 (8), p.2347-2354

2009

Link zum Volltext

Verfügbarkeit prüfen

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

Nanomaterials (Basel, Switzerland), 2022-08, Vol.12 (16), p.2795

2022

Link zum Volltext

Verfügbarkeit prüfen

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

The Journal of chemical physics, 2009-02, Vol.130 (7), p.074505-074505-9

2009

Link zum Volltext

Verfügbarkeit prüfen

Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles

Journal of chemical theory and computation, 2024-04

2024

Link zum Volltext

Verfügbarkeit prüfen

Quantum‐mechanical condensed matter simulations with CRYSTAL

Wiley interdisciplinary reviews. Computational molecular science, 2018-07, Vol.8 (4), p.e1360-n/a

2018

Link zum Volltext

Verfügbarkeit prüfen

C RYSTAL14 : A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

Link zum Volltext

Verfügbarkeit prüfen

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

Theoretical chemistry accounts, 2007-05, Vol.117 (5-6), p.781-791

2007

Link zum Volltext

Verfügbarkeit prüfen

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Journal of computational chemistry, 2015-10, Vol.36 (26), p.1940-1946

2015

Link zum Volltext

Verfügbarkeit prüfen

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

Journal of physical chemistry. C, 2012-06, Vol.116 (24), p.13313-13321

2012

Link zum Volltext

Verfügbarkeit prüfen

IR spectral fingerprint of carbon monoxide in interstellar water–ice models

Monthly notices of the Royal Astronomical Society, 2018-10, Vol.480 (2), p.1427-1444

2018

Link zum Volltext

Verfügbarkeit prüfen

Combined DFT-D3 Computational and Experimental Studies on g-C 3 N 4 : New Insight into Structure, Optical, and Vibrational Properties

Materials, 2023-05, Vol.16 (10)

2023

Link zum Volltext

Verfügbarkeit prüfen

Combined DFT-D3 Computational and Experimental Studies on g-C[sub.3]N[sub.4]: New Insight into Structure, Optical, and Vibrational Properties

Materials, 2023-05, Vol.16 (10)

2023

Link zum Volltext

Verfügbarkeit prüfen

Calibration of 57Fe Mössbauer constants by first principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07882b

2016-04

Link zum Volltext

Verfügbarkeit prüfen

Calibration of super(57)Fe Mossbauer constants by first principles

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (15), p.10201-10206

2016

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 81

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(78)
Mit Volltextzugriff
(81)

Publikationsform

Artikel
(81)

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(56)
Physical Sciences
(54)
Chemistry
(41)
Physics
(35)
Chemistry, Physical
(33)
Materials Science
(24)
Materials Science, Multidisciplinary
(23)
Technology
(23)
Physics, Atomic, Molecular & Chemical
(17)
Physics, Applied
(14)
Nanoscience & Nanotechnology
(11)
Science & Technology - Other Topics
(11)
Chemistry, Multidisciplinary
(10)
Physics, Condensed Matter
(10)
Physical And Theoretical Chemistry
(8)
Mathematical Analysis
(7)
Density Functional Theory
(6)
Dft
(6)
Crystals
(5)
Chemical Sciences
(4)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 7 Tagen
(1)
... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

CRYSTAL14: A program for the ab initio investigation of crystalline solids

Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study

Combined DFT-D3 Computational and Experimental Studies on g-C3N4: New Insight into Structure, Optical, and Vibrational Properties

Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

Fast inertial relaxation engine in the CRYSTAL code

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

Ion Conductivity in a Magnesium Borohydride Ammonia Borane Solid-State Electrolyte

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f -Electron Materials: The Case of Cesium Uranyl Chloride

Roadmap on thermoelectricity

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite

Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

Computational Characterization of β-Li3PS4 Solid Electrolyte: From Bulk and Surfaces to Nanocrystals

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Born-Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles

Quantum‐mechanical condensed matter simulations with CRYSTAL

C RYSTAL14 : A program for the ab initio investigation of crystalline solids

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

IR spectral fingerprint of carbon monoxide in interstellar water–ice models

Combined DFT-D3 Computational and Experimental Studies on g-C 3 N 4 : New Insight into Structure, Optical, and Vibrational Properties

Combined DFT-D3 Computational and Experimental Studies on g-C[sub.3]N[sub.4]: New Insight into Structure, Optical, and Vibrational Properties

Calibration of 57Fe Mössbauer constants by first principlesElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp07882b

Calibration of super(57)Fe Mossbauer constants by first principles

Suchergebnisse filtern