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...

The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction

Nature communications, 2020-03, Vol.11 (1), p.1210-5, Article 1210

2020

Volltextzugriff (PDF)

Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4

Chemical reviews, 2012-04, Vol.112 (4), p.2164-2178

Frankcombe, Terry J

2012

Volltextzugriff (PDF)

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Nature materials, 2013-09, Vol.12 (9), p.821-826

2013

Volltextzugriff (PDF)

Interpretation of Oxygen 1s X‑ray Photoelectron Spectroscopy of ZnO

Chemistry of materials, 2023-07, Vol.35 (14), p.5468-5474

2023

Volltextzugriff (PDF)

Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms

The Journal of chemical physics, 2019-04, Vol.150 (14), p.144112-144112

2019

Volltextzugriff (PDF)

Calculating curly arrows from ab initio wavefunctions

Nature communications, 2018-04, Vol.9 (1), p.1436-7, Article 1436

2018

Volltextzugriff (PDF)

Colossal permittivity behavior and its origin in rutile (Mg1/3Ta2/3)xTi1-xO2

Scientific reports, 2017-08, Vol.7 (1), p.1-8, Article 9950

2017

Volltextzugriff (PDF)

Basis expansion leaping: a new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics

Physical review letters, 2013-06, Vol.110 (26), p.263202-263202, Article 263202

2013

Volltextzugriff (PDF)

Role of A‑Site Molecular Ions in the Polar Functionality of Metal–Organic Framework Perovskites

Chemistry of materials, 2021-12, Vol.33 (24), p.9666-9676

2021

Volltextzugriff (PDF)

High-temperature reduction thermochemistry of SrVO3−δ

JPhys Energy, 2024-01, Vol.6 (1), p.015007

2024

Volltextzugriff (PDF)

Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions

Journal of physical chemistry. C, 2007-09, Vol.111 (35), p.13044-13052

2007

Volltextzugriff (PDF)

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Nature materials, 2013-09, Vol.12 (9), p.821-826

2013

Volltextzugriff (PDF)

Comparative first-principles structural and vibrational properties of rutile and anatase TiO2

Journal of physics. Condensed matter, 2023-12, Vol.35 (50)

2023

Volltextzugriff (PDF)

Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups

The journal of physical chemistry. B, 2016-01, Vol.120 (3), p.377-385

2016

Volltextzugriff (PDF)

Collective nonlinear electric polarization via defect-driven local symmetry breaking

Materials horizons, 2019-01, Vol.6 (8), p.1717-1725

2019

Volltextzugriff (PDF)

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Physical chemistry chemical physics : PCCP, 2015-02, Vol.17 (5), p.3295-3302

Frankcombe, Terry J

2015

Volltextzugriff (PDF)

Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method

The Journal of chemical physics, 2018-10, Vol.149 (13), p.134113-134113

2018

Volltextzugriff (PDF)

Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies

European journal of inorganic chemistry, 2015-11, Vol.2015 (33), p.5545-5550

2015

Volltextzugriff (PDF)

The Hitchhiker’s Guide to the Wave Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-02, Vol.126 (7), p.979-991

2022

Volltextzugriff (PDF)

Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance

ACS applied materials & interfaces, 2023-05, Vol.15 (17), p.21364-21374

2023

Volltextzugriff (PDF)

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms

The Journal of chemical physics, 2014-03, Vol.140 (11), p.114108-114108

Frankcombe, Terry J

2014

Volltextzugriff (PDF)

Heterogeneous photocatalytic decomposition of per- and poly-fluoroalkyl substances: A review

Critical reviews in environmental science and technology, 2020-03, Vol.50 (5), p.523-547

2020

Volltextzugriff (PDF)

Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal

International journal of chemical kinetics, 2018-04, Vol.50 (4), p.285-293

Frankcombe, Terry J.

2018

Volltextzugriff (PDF)

Photoactivity and Stability Co‐Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO

Small (Weinheim an der Bergstrasse, Germany), 2018-11, Vol.14 (48), p.e1803233-n/a

2018

Volltextzugriff (PDF)

Chemical bonding motifs from a tiling of the many-electron wavefunction

Physical chemistry chemical physics : PCCP, 2016-05, Vol.18 (19), p.13385-13394

2016

Volltextzugriff (PDF)

1 – 25 von 133

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(122)
Mit Volltextzugriff
(131)

Publikationsform

Sprache

Englisch
(131)
Japanisch
(1)

Erscheinungsjahr

n.n

Thema

Science & Technology
(77)
Chemistry
(65)
Physical Sciences
(65)
Chemistry, Physical
(51)
Physics
(40)
Physics, Atomic, Molecular & Chemical
(30)
Technology
(27)
Materials Science
(25)
Materials Science, Multidisciplinary
(24)
Science & Technology - Other Topics
(12)
Chemistry, Multidisciplinary
(11)
Density Functional Theory
(9)
Exact Sciences And Technology
(9)
Nanoscience & Nanotechnology
(9)
Potential Energy
(9)
Physical Chemistry
(8)
Defects
(7)
Electronic Structure
(7)
Electrons
(6)
Hydrogen
(6)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction

Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Interpretation of Oxygen 1s X‑ray Photoelectron Spectroscopy of ZnO

Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms

Calculating curly arrows from ab initio wavefunctions

Colossal permittivity behavior and its origin in rutile (Mg1/3Ta2/3)xTi1-xO2

Basis expansion leaping: a new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics

Role of A‑Site Molecular Ions in the Polar Functionality of Metal–Organic Framework Perovskites

High-temperature reduction thermochemistry of SrVO3−δ

Molecular Dynamics Simulations of Type-sII Hydrogen Clathrate Hydrate Close to Equilibrium Conditions

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Comparative first-principles structural and vibrational properties of rutile and anatase TiO2

Deprotonation of Water/Hydroxo Ligands in Clusters Mimicking the Water Oxidizing Complex of PSII and Its Effect on the Vibrational Frequencies of Ligated Carboxylate Groups

Collective nonlinear electric polarization via defect-driven local symmetry breaking

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method

Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time-of-Flight Neutron Powder Diffraction Studies

The Hitchhiker’s Guide to the Wave Function

Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms

Heterogeneous photocatalytic decomposition of per- and poly-fluoroalkyl substances: A review

Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal

Photoactivity and Stability Co‐Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO

Chemical bonding motifs from a tiling of the many-electron wavefunction

Suchergebnisse filtern