UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 1.946

Sortiert nach

Diabatization based on the dipole and quadrupole: the DQ method

The Journal of chemical physics, 2014-09, Vol.141 (11), p.114104-114104

2014

Link zum Volltext

Verfügbarkeit prüfen

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.126-138

2018

Link zum Volltext

Verfügbarkeit prüfen

Impaired hospitalized patient mobility is associated with nurse injuries

Occupational medicine (Oxford), 2023-12, Vol.73 (9), p.554-556

2023

Link zum Volltext

Verfügbarkeit prüfen

Relativistic two-component projection-based quantum embedding for open-shell systems

The Journal of chemical physics, 2020-09, Vol.153 (9), p.094113-094113

2020

Link zum Volltext

Verfügbarkeit prüfen

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

The journal of physical chemistry letters, 2016-02, Vol.7 (3), p.586-591

2016

Link zum Volltext

Verfügbarkeit prüfen

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

Accounts of chemical research, 2017-01, Vol.50 (1), p.66-73

2017

Link zum Volltext

Verfügbarkeit prüfen

Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-08, Vol.126 (30), p.5011-5020

2022

Link zum Volltext

Verfügbarkeit prüfen

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

The Journal of chemical physics, 2016-05, Vol.144 (19), p.194101-194101

2016

Link zum Volltext

Verfügbarkeit prüfen

Iron-Content-Dependent, Quasi-Static Dielectric Resonances and Oxidative Transitions in Bornite and Chalcopyrite Copper Iron Sulfide Nanocrystals

Chemistry of materials, 2021-03, Vol.33 (5), p.1821-1831

2021

Link zum Volltext

Verfügbarkeit prüfen

State-interaction pair-density functional theory

The Journal of chemical physics, 2018-07, Vol.149 (2), p.024106-024106

2018

Link zum Volltext

Verfügbarkeit prüfen

YKL-40 Protein Expression in the Early Developing Human Musculoskeletal System

The journal of histochemistry and cytochemistry, 2007-12, Vol.55 (12), p.1213-1228

2007

Link zum Volltext

Verfügbarkeit prüfen

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

The Journal of chemical physics, 2023-01, Vol.158 (4), p.044101-044101

2023

Link zum Volltext

Verfügbarkeit prüfen

Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (12), p.2498-2506

2024

Link zum Volltext

Verfügbarkeit prüfen

Phase‐Controlled Synthesis and Quasi‐Static Dielectric Resonances in Silver Iron Sulfide (AgFeS2) Nanocrystals

Small (Weinheim an der Bergstrasse, Germany), 2022-03, Vol.18 (9), p.e2104975-n/a

2022

Link zum Volltext

Verfügbarkeit prüfen

Embedding non-collinear two-component electronic structure in a collinear quantum environment

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174114-174114

2019

Link zum Volltext

Verfügbarkeit prüfen

Risk factors of suicide in inpatients and recently discharged patients with affective disorders. A case-control study

European psychiatry, 2009-06, Vol.24 (5), p.317

2009

Link zum Volltext

Verfügbarkeit prüfen

The Chronus Quantum software package

Wiley interdisciplinary reviews. Computational molecular science, 2020-03, Vol.10 (2), p.e1436-n/a

2020

Link zum Volltext

Verfügbarkeit prüfen

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

The journal of physical chemistry letters, 2015-11, Vol.6 (21), p.4184-4188

2015

Link zum Volltext

Verfügbarkeit prüfen

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of chemical theory and computation, 2015-08, Vol.11 (8), p.3643-3649

2015

Link zum Volltext

Verfügbarkeit prüfen

A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds

Journal of the American Chemical Society, 2014-04, Vol.136 (14), p.5283-5286

2014

Link zum Volltext

Verfügbarkeit prüfen

Cutaneous nontuberculous mycobacteria infections: A retrospective case series of 78 patients from the Texas Gulf Coast region

Journal of the American Academy of Dermatology, 2019-09, Vol.81 (3), p.730-739

2019

Link zum Volltext

Verfügbarkeit prüfen

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

The journal of physical chemistry letters, 2015-09, Vol.6 (17), p.3352-3359

2015

Link zum Volltext

Verfügbarkeit prüfen

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)]

The Journal of chemical physics, 2016-01, Vol.144 (2), p.027101-027101

2016

Link zum Volltext

Verfügbarkeit prüfen

Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions”

The journal of physical chemistry letters, 2015-12, Vol.6 (24), p.5015-5015

2015

Link zum Volltext

Verfügbarkeit prüfen

Community living after in-hospital specialized rehabilitation in patients with severe disability after stroke: a long-term follow-up after a randomized controlled trial

Disability and rehabilitation, 2023-05, Vol.45 (11), p.1822-1829

2023

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 1.946

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(1.638)
Mit Volltextzugriff
(1.663)

Publikationsform

3 weitere anzeigen...

Weniger anzeigen...

Sprache

8 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(974)
Life Sciences & Biomedicine
(760)
Humans
(643)
Female
(404)
Male
(379)
Biological And Medical Sciences
(321)
Adult
(253)
Animals
(246)
Medical Sciences
(228)
Middle Aged
(198)
Physical Sciences
(193)
Aged
(137)
Adolescent
(126)
Fundamental And Applied Biological Sciences. Psychology
(106)
Child
(96)
Technology
(93)
Chemistry
(85)
Physics
(84)
Mice
(79)
Rats
(72)

15 weitere anzeigen...

Weniger anzeigen...

Kollektion

15 weitere anzeigen...

Weniger anzeigen...

Zeitschrift / Serie

5 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Diabatization based on the dipole and quadrupole: the DQ method

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Impaired hospitalized patient mobility is associated with nurse injuries

Relativistic two-component projection-based quantum embedding for open-shell systems

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Iron-Content-Dependent, Quasi-Static Dielectric Resonances and Oxidative Transitions in Bornite and Chalcopyrite Copper Iron Sulfide Nanocrystals

State-interaction pair-density functional theory

YKL-40 Protein Expression in the Early Developing Human Musculoskeletal System

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

Phase‐Controlled Synthesis and Quasi‐Static Dielectric Resonances in Silver Iron Sulfide (AgFeS2) Nanocrystals

Embedding non-collinear two-component electronic structure in a collinear quantum environment

Risk factors of suicide in inpatients and recently discharged patients with affective disorders. A case-control study

The Chronus Quantum software package

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds

Cutaneous nontuberculous mycobacteria infections: A retrospective case series of 78 patients from the Texas Gulf Coast region

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole

Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2(+)), and anionic (Fe2(-)) species" [J. Chem. Phys. 142, 244304 (2015)]

Correction to “Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions”

Community living after in-hospital specialized rehabilitation in patients with severe disability after stroke: a long-term follow-up after a randomized controlled trial

Suchergebnisse filtern