UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 233

Sortiert nach

Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (18), p.977-988

2019

Volltextzugriff (PDF)

Multireference Approaches for Excited States of Molecules

Chemical reviews, 2018-08, Vol.118 (15), p.7293-7361

2018

Volltextzugriff (PDF)

Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms

Inorganic chemistry, 2019-11, Vol.58 (21), p.14777-14789

2019

Volltextzugriff (PDF)

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124302-124302

2019

Volltextzugriff (PDF)

The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model

Chemphyschem, 2014-10, Vol.15 (15), p.3334-3341

2014

Volltextzugriff (PDF)

π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions

Physical chemistry chemical physics : PCCP, 2016-08, Vol.18 (32), p.22300-22310

2016

Volltextzugriff (PDF)

Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit

ACS omega, 2020-09, Vol.5 (37), p.23975-23982

2020

Volltextzugriff (PDF)

Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (51), p.12607-12614

2015

Volltextzugriff (PDF)

A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-06, Vol.8 (23), p.7793-784

2020

Volltextzugriff (PDF)

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (21), p.4808-4818

2018

Volltextzugriff (PDF)

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

The journal of physical chemistry letters, 2019-09, Vol.10 (18), p.5592-5597

2019

Volltextzugriff (PDF)

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-12, Vol.122 (49), p.9464-9473

2018

Volltextzugriff (PDF)

Singlet La and Lb Bands for N‑Acenes (N = 2–7): A CASSCF/CASPT2 Study

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4297-4306

2017

Volltextzugriff (PDF)

A Proposal for the Mechanism of the CH + CO2 Reaction

ACS omega, 2019-10, Vol.4 (18), p.17843-17849

2019

Volltextzugriff (PDF)

Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (41), p.8968-8975

2019

Volltextzugriff (PDF)

Identification of Magic Numbers in Homonuclear Clusters: The ε3 Stability Ranking Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (2), p.454-463

2020

Volltextzugriff (PDF)

Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-12, Vol.124 (51), p.10717-10725

2020

Volltextzugriff (PDF)

Reply to “Comment on ‘Thermochemical and Kinetics of the CH3OH+(4S)N Reactional System’”

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-01, Vol.123 (4), p.967-969

2019

Volltextzugriff (PDF)

Thermochemical and Kinetics of the CH3OH + (4S)N Reactional System

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-07, Vol.122 (28), p.5905-5910

2018

Volltextzugriff (PDF)

Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-01, Vol.123 (1), p.247-256

2019

Volltextzugriff (PDF)

Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-01, Vol.121 (2), p.419-428

2017

Volltextzugriff (PDF)

The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (19), p.12778-12785

2015

Volltextzugriff (PDF)

The low-lying quartet electronic states of group 14 diatomic borides XB (X = C, Si, Ge, Sn, Pb)

Journal of quantitative spectroscopy & radiative transfer, 2018-04, Vol.209, p.156-163

2018

Volltextzugriff (PDF)

Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1628-1635

2015

Volltextzugriff (PDF)

Electronic Structure of Small Isolated and Supported Manganese Oxide Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-10, Vol.127 (42), p.8773-8781

2023

Volltextzugriff (PDF)

1 – 25 von 233

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(224)
Mit Volltextzugriff
(226)

Publikationsform

Sprache

1 weiteren anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(173)
Physical Sciences
(119)
Chemistry
(104)
Chemistry, Physical
(79)
Physics
(68)
Physics, Atomic, Molecular & Chemical
(60)
Life Sciences & Biomedicine
(59)
Technology
(32)
Humans
(28)
Male
(21)
Female
(20)
Exact Sciences And Technology
(19)
Chemistry, Multidisciplinary
(18)
Computer Science
(18)
Mathematics
(14)
Computer Science, Interdisciplinary Applications
(13)
Dft
(12)
Adult
(11)
Biochemistry & Molecular Biology
(11)
Animals
(10)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(1)

Menü

Weitere Dienste

Einstellungen

Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots

Multireference Approaches for Excited States of Molecules

Pushing 3c–4e Bonds to the Limit: A Coupled Cluster Study of Stepwise Fluorination of First-Row Atoms

High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots

The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model

π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions

Accurate Rate Constants for the Forward and Reverse H + CO ↔ HCO Reactions at the High-Pressure Limit

Thermochemical and Kinetics of Hydrazine Dehydrogenation by an Oxygen Atom in Hydrazine-Rich Systems: A Dimer Model

A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation

Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods

Singlet La and Lb Bands for N‑Acenes (N = 2–7): A CASSCF/CASPT2 Study

A Proposal for the Mechanism of the CH + CO2 Reaction

Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces

Identification of Magic Numbers in Homonuclear Clusters: The ε3 Stability Ranking Function

Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature

Reply to “Comment on ‘Thermochemical and Kinetics of the CH3OH+(4S)N Reactional System’”

Thermochemical and Kinetics of the CH3OH + (4S)N Reactional System

Stability and Reactivity of Silicon Magic Numbers Doped with Aluminum and Phosphorus Atoms

Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies

The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene

The low-lying quartet electronic states of group 14 diatomic borides XB (X = C, Si, Ge, Sn, Pb)

Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom

Electronic Structure of Small Isolated and Supported Manganese Oxide Clusters

Suchergebnisse filtern