UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 965

Sortiert nach

Automated discovery of chemically reasonable elementary reaction steps

Journal of computational chemistry, 2013-06, Vol.34 (16), p.1385-1392

Zimmerman, Paul M.

2013

Volltextzugriff (PDF)

Coupled double triplet state in singlet fission

Physical chemistry chemical physics : PCCP, 2018-12, Vol.2 (48), p.383-394

2018

Volltextzugriff (PDF)

Exact exchange-correlation potentials from ground-state electron densities

Nature communications, 2019-10, Vol.10 (1), p.4497-9, Article 4497

2019

Volltextzugriff (PDF)

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

Journal of the American Chemical Society, 2011-12, Vol.133 (49), p.19944-19952

2011

Volltextzugriff (PDF)

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

Molecular simulation, 2015-02, Vol.41 (1-3), p.43-54

Zimmerman, Paul M.

2015

Volltextzugriff (PDF)

Brønsted-Acid-Catalyzed Intramolecular Carbonyl–Olefin Reactions: Interrupted Metathesis vs Carbonyl-Ene Reaction

Journal of organic chemistry, 2021-02, Vol.86 (3), p.3008-3016

2021

Volltextzugriff (PDF)

Finding reaction mechanisms, intuitive or otherwise

Organic & biomolecular chemistry, 2017, Vol.15 (3), p.51-54

2017

Volltextzugriff (PDF)

Singlet fission in pentacene through multi-exciton quantum states

Nature chemistry, 2010-08, Vol.2 (8), p.648

2010

Volltextzugriff (PDF)

A Correlated Electron View of Singlet Fission

Accounts of chemical research, 2013-06, Vol.46 (6), p.1339-1347

2013

Volltextzugriff (PDF)

Charge transfer via spin flip configuration interaction: Benchmarks and application to singlet fission

The Journal of chemical physics, 2020-08, Vol.153 (6), p.064109-064109

2020

Volltextzugriff (PDF)

Heavy atom oriented orbital angular momentum manipulation in metal-free organic phosphors

Chemical science (Cambridge), 2022-01, Vol.13 (3), p.789-797

2022

Volltextzugriff (PDF)

Mechanochemical Release of N‐Heterocyclic Carbenes from Flex‐Activated Mechanophores

Angewandte Chemie International Edition, 2021-06, Vol.60 (24), p.13559-13563

International ed. in English, 2021

Volltextzugriff (PDF)

Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation

Journal of the American Chemical Society, 2020-04, Vol.142 (15), p.7235-7242

2020

Volltextzugriff (PDF)

Efficient exploration of reaction paths via a freezing string method

The Journal of chemical physics, 2011-12, Vol.135 (22), p.224108-224108-9

2011

Volltextzugriff (PDF)

Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach

The Journal of chemical physics, 2017-01, Vol.146 (1), p.014103-014103

2017

Volltextzugriff (PDF)

Highly Active Nickel Catalysts for C–H Functionalization Identified through Analysis of Off-Cycle Intermediates

Journal of the American Chemical Society, 2015-06, Vol.137 (24), p.7636-7639

2015

Volltextzugriff (PDF)

Incremental full configuration interaction

The Journal of chemical physics, 2017-03, Vol.146 (10), p.104102-104102

Zimmerman, Paul M

2017

Volltextzugriff (PDF)

Examining the Ways To Bend and Break Reaction Pathways Using Mechanochemistry

Journal of physical chemistry. C, 2018-03, Vol.122 (12), p.6996-7004

2018

Volltextzugriff (PDF)

Mechanistic Investigations of the Iron(III)-Catalyzed Carbonyl-Olefin Metathesis Reaction

Journal of the American Chemical Society, 2017-08, Vol.139 (31), p.10832-10842

2017

Volltextzugriff (PDF)

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

The Journal of chemical physics, 2020-12, Vol.153 (21), p.214107-214107

2020

Volltextzugriff (PDF)

Single-ended transition state finding with the growing string method

Journal of computational chemistry, 2015-04, Vol.36 (9), p.601-611

Zimmerman, Paul M.

2015

Volltextzugriff (PDF)

Optimizing Vibrational Coordinates To Modulate Intermode Coupling

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1883-1891

2016

Volltextzugriff (PDF)

Functionalized and Degradable Polyphthalaldehyde Derivatives

Journal of the American Chemical Society, 2019-09, Vol.141 (37), p.14544-14548

2019

Volltextzugriff (PDF)

Entrances, Traps, and Rate-Controlling Factors for Nickel-Catalyzed C–H Functionalization

ACS catalysis, 2017-10, Vol.7 (10), p.7352-7362

2017

Volltextzugriff (PDF)

Unraveling the Crucial Role of Metal-Free Catalysis in Borazine and Polyborazylene Formation in Transition-Metal-Catalyzed Ammonia–Borane Dehydrogenation

ACS catalysis, 2015-06, Vol.5 (6), p.3478-3493

2015

Volltextzugriff (PDF)

1 – 25 von 965

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(876)
Mit Volltextzugriff
(871)

Publikationsform

1 weiteren anzeigen...

Weniger anzeigen...

Sprache

Englisch
(959)
Japanisch
(152)
Deutsch
(5)

Erscheinungsjahr

n.n

Thema

Science & Technology
(728)
Life Sciences & Biomedicine
(431)
Humans
(335)
Physical Sciences
(265)
Chemistry
(243)
Male
(197)
Female
(192)
Aged
(135)
Middle Aged
(119)
Biological And Medical Sciences
(101)
Chemistry, Multidisciplinary
(97)
Science & Technology - Other Topics
(96)
Technology
(96)
Chemistry, Physical
(93)
Adult
(92)
Medical Sciences
(84)
Animals
(70)
Physics
(66)
Neurosciences & Neurology
(61)
Aged, 80 And Over
(60)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

Menü

Weitere Dienste

Einstellungen

Automated discovery of chemically reasonable elementary reaction steps

Coupled double triplet state in singlet fission

Exact exchange-correlation potentials from ground-state electron densities

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

Navigating molecular space for reaction mechanisms: an efficient, automated procedure

Brønsted-Acid-Catalyzed Intramolecular Carbonyl–Olefin Reactions: Interrupted Metathesis vs Carbonyl-Ene Reaction

Finding reaction mechanisms, intuitive or otherwise

Singlet fission in pentacene through multi-exciton quantum states

A Correlated Electron View of Singlet Fission

Charge transfer via spin flip configuration interaction: Benchmarks and application to singlet fission

Heavy atom oriented orbital angular momentum manipulation in metal-free organic phosphors

Mechanochemical Release of N‐Heterocyclic Carbenes from Flex‐Activated Mechanophores

Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation

Efficient exploration of reaction paths via a freezing string method

Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach

Highly Active Nickel Catalysts for C–H Functionalization Identified through Analysis of Off-Cycle Intermediates

Incremental full configuration interaction

Examining the Ways To Bend and Break Reaction Pathways Using Mechanochemistry

Mechanistic Investigations of the Iron(III)-Catalyzed Carbonyl-Olefin Metathesis Reaction

Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

Single-ended transition state finding with the growing string method

Optimizing Vibrational Coordinates To Modulate Intermode Coupling

Functionalized and Degradable Polyphthalaldehyde Derivatives

Entrances, Traps, and Rate-Controlling Factors for Nickel-Catalyzed C–H Functionalization

Unraveling the Crucial Role of Metal-Free Catalysis in Borazine and Polyborazylene Formation in Transition-Metal-Catalyzed Ammonia–Borane Dehydrogenation

Suchergebnisse filtern