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...

Machine learning-based screening of complex molecules for polymer solar cells

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241735-241735

2018

Volltextzugriff (PDF)

Increasing Magnetic Coupling through Oxidation of a Ferrocene Bridge

Inorganic chemistry, 2015-12, Vol.54 (24), p.11733-11740

2015

Volltextzugriff (PDF)

Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (23), p.4945-4955

2013

Volltextzugriff (PDF)

A high-spin organic diradical as a spin filter

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (36), p.23378-23383

2015

Volltextzugriff (PDF)

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor–Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (23), p.4980-4989

2019

Volltextzugriff (PDF)

Evaluation of 1,10-phenanthroline-based hydroxamate derivative as dual histone deacetylases/ribonucleotide reductase inhibitor with antitumor activities

Daru, 2024-04, Vol.32 (1), p.263-278

2024

Volltextzugriff (PDF)

Charge-Transfer-Induced Magnetism in Mixed-Stack Complexes

Journal of physical chemistry. C, 2013-02, Vol.117 (5), p.2016-2023

2013

Volltextzugriff (PDF)

The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes

Computational and theoretical chemistry, 2024-05, Vol.1235, p.114541, Article 114541

2024

Volltextzugriff (PDF)

Cobaltocene-Coupled Cumulene: A Perspective on Chiral Magnet and Spintronics Device Design

Inorganic chemistry, 2020-12, Vol.59 (23), p.16905-16912

2020

Volltextzugriff (PDF)

Effect of deprotonation on the magnetic exchange coupling constant of fluorene‐based verdazyl diradical: A computational study

International journal of quantum chemistry, 2018-06, Vol.118 (11), p.n/a

Shil, Suranjan

2018

Volltextzugriff (PDF)

Performance of range‐separated hybrid exchange–correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals

Journal of computational chemistry, 2018-05, Vol.39 (13), p.780-787

2018

Volltextzugriff (PDF)

Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (16), p.11816-11826

2023

Volltextzugriff (PDF)

Antiaromatic Molecules as Magnetic Couplers: A Computational Quest

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-02, Vol.128 (5), p.815-828

2024

Volltextzugriff (PDF)

Magnetic and transport properties of conjugated and cumulated molecules: the π-system enlightens part of the story

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (14), p.9364-9375

2018

Volltextzugriff (PDF)

Photoinduced Antiferromagnetic to Ferromagnetic Crossover in Organic Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-02, Vol.114 (4), p.2022-2027

2010

Volltextzugriff (PDF)

A Perspective on Designing Chiral Organic Magnetic Molecules with Unusual Behavior in Magnetic Exchange Coupling

Journal of organic chemistry, 2016-07, Vol.81 (13), p.5623-5630

2016

Volltextzugriff (PDF)

Temperature-Dependent Semiconducting Behavior of an Organic Cocrystal Driven by the Stacking Mode of Interaction of a 4,4′-Bipyridine Molecule

Crystal growth & design, 2023-08, Vol.23 (8), p.6025-6033

2023

Volltextzugriff (PDF)

Magnetic and transport properties of conjugated and cumulated molecules: the π-system enlightens part of the storyElectronic supplementary information (ESI) available: The exchange coupling constant and the energy of the diradicals using B3LYP, B3LYP-D, CAM-B3LYP, singlet and triplet weightings, bond angle for the couplers, spin density distribution on coupler using B3LYP, Transmission spectra of all the diradical based molecular wires (for β spin), energy of FMOs of all diradicals, bond distanc

2018-04

Volltextzugriff (PDF)

Electric field induced tuning of molecular conformation to acquire spintronics property in biphenyl systems

RSC advances, 2013-01, Vol.3 (34), p.14352-14362

2013

Volltextzugriff (PDF)

Role of the coupler to design organic magnetic molecules: LUMO plays an important role in magnetic exchange

RSC advances, 2015-01, Vol.5 (128), p.105574-105582

2015

Volltextzugriff (PDF)

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (21), p.14786-14798

2023

Volltextzugriff (PDF)

Highly Luminescent and Semiconducting Supramolecular Organic Charge Transfer Complex Generated via H‐Bonding Interaction Pathway

Crystal research and technology (1979), 2023-04, Vol.58 (4), p.n/a

2023

Volltextzugriff (PDF)

1,3,5‐Benzene Tricarboxylic Acid Based Cocrystals With Selective Semiconductivity via H‐coupled Charge Transfer

ChemistrySelect (Weinheim), 2024-02, Vol.9 (8), p.n/a

2024

Volltextzugriff (PDF)

Effect of length on the transport and magnetic properties of diradical substituted molecular wires

RSC advances, 2016, Vol.6 (101), p.99467-99474

2016

Volltextzugriff (PDF)

Modified matrix of ZnO prismoid structures for improved photocatalytic activity: A theoretical and experimental insight

Inorganic chemistry communications, 2024-01, Vol.159, p.111807, Article 111807

2024

Volltextzugriff (PDF)

1 – 25 von 43

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(40)
Mit Volltextzugriff
(43)

Publikationsform

Artikel
(41)
Buchkapitel
(2)

Sprache

Englisch
(41)

Erscheinungsjahr

n.n

Thema

Science & Technology
(34)
Physical Sciences
(32)
Chemistry
(31)
Chemistry, Physical
(21)
Physics
(15)
Physics, Atomic, Molecular & Chemical
(14)
Chemistry, Multidisciplinary
(6)
Coupling
(6)
Aromaticity
(4)
Density Functional Theory
(4)
Magnetic Properties
(4)
Chemistry, Inorganic & Nuclear
(3)
Couplers
(3)
Dft
(3)
Exact Sciences And Technology
(3)
Ferromagnetism
(3)
Physical Chemistry
(3)
A: Molecular Structure, Quantum Chemistry, General Theory
(2)
Atomic Properties
(2)
Biomedical And Life Sciences
(2)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

Machine learning-based screening of complex molecules for polymer solar cells

Increasing Magnetic Coupling through Oxidation of a Ferrocene Bridge

Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes

A high-spin organic diradical as a spin filter

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor–Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

Evaluation of 1,10-phenanthroline-based hydroxamate derivative as dual histone deacetylases/ribonucleotide reductase inhibitor with antitumor activities

Charge-Transfer-Induced Magnetism in Mixed-Stack Complexes

The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes

Cobaltocene-Coupled Cumulene: A Perspective on Chiral Magnet and Spintronics Device Design

Effect of deprotonation on the magnetic exchange coupling constant of fluorene‐based verdazyl diradical: A computational study

Performance of range‐separated hybrid exchange–correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals

Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets

Antiaromatic Molecules as Magnetic Couplers: A Computational Quest

Magnetic and transport properties of conjugated and cumulated molecules: the π-system enlightens part of the story

Photoinduced Antiferromagnetic to Ferromagnetic Crossover in Organic Systems

A Perspective on Designing Chiral Organic Magnetic Molecules with Unusual Behavior in Magnetic Exchange Coupling

Temperature-Dependent Semiconducting Behavior of an Organic Cocrystal Driven by the Stacking Mode of Interaction of a 4,4′-Bipyridine Molecule

Electric field induced tuning of molecular conformation to acquire spintronics property in biphenyl systems

Role of the coupler to design organic magnetic molecules: LUMO plays an important role in magnetic exchange

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Highly Luminescent and Semiconducting Supramolecular Organic Charge Transfer Complex Generated via H‐Bonding Interaction Pathway

1,3,5‐Benzene Tricarboxylic Acid Based Cocrystals With Selective Semiconductivity via H‐coupled Charge Transfer

Effect of length on the transport and magnetic properties of diradical substituted molecular wires

Modified matrix of ZnO prismoid structures for improved photocatalytic activity: A theoretical and experimental insight

Suchergebnisse filtern