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...

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

Journal of chemical theory and computation, 2014-08, Vol.10 (8), p.3092-3103

2014

Volltextzugriff (PDF)

Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)3]3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-10, Vol.123 (43), p.9357-9370

Weymuth, Thomas

2019

Volltextzugriff (PDF)

The transferability limits of static benchmarks

Physical chemistry chemical physics : PCCP, 2022-06, Vol.24 (24), p.14692-14698

2022

Volltextzugriff (PDF)

Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Chemistry : a European journal, 2018-10, Vol.24 (56), p.15067-15079

2018

Volltextzugriff (PDF)

How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-06, Vol.116 (22), p.5410-5419

2012

Volltextzugriff (PDF)

Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts

MRS proceedings, 2013, Vol.1524 (1), Article mrsf12-1524-rr06-01

2013

Volltextzugriff (PDF)

Statistical Analysis of Semiclassical Dispersion Corrections

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2480-2494

2018

Volltextzugriff (PDF)

Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry

International journal of quantum chemistry, 2022-10, Vol.122 (19), p.n/a

2022

Volltextzugriff (PDF)

Characteristic Raman Optical Activity Signatures of Protein β‑Sheets

The journal of physical chemistry. B, 2013-10, Vol.117 (40), p.11943-11953

2013

Volltextzugriff (PDF)

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

The Journal of chemical physics, 2023-02, Vol.158 (5), p.054118-054118

2023

Volltextzugriff (PDF)

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Accounts of chemical research, 2022-01, Vol.55 (1), p.35-43

2022

Volltextzugriff (PDF)

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

The journal of physical chemistry. B, 2010-08, Vol.114 (32), p.10649-10660

2010

Volltextzugriff (PDF)

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

The Journal of chemical physics, 2023-02, Vol.158 (8), p.084803-084803

2023

Volltextzugriff (PDF)

SCINE—Software for chemical interaction networks

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

Volltextzugriff (PDF)

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

Volltextzugriff (PDF)

Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Chemistry : a European journal, 2018-10, Vol.24 (56), p.15067-15079

2018

Volltextzugriff (PDF)

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Digital discovery, 2023-06, Vol.2 (3), p.663-673

2023

Volltextzugriff (PDF)

Identifying Protein β-Turns with Vibrational Raman Optical Activity

Chemphyschem, 2011-04, Vol.12 (6), p.1165-1175

2011

Volltextzugriff (PDF)

M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

Volltextzugriff (PDF)

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Journal of computational chemistry, 2012-10, Vol.33 (27), p.2186-2198

2012

Volltextzugriff (PDF)

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform, 2014-09, Vol.45 (38), p.no-no

2014

Volltextzugriff (PDF)

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform, 2014-07, Vol.45 (28), p.no-no

2014

Volltextzugriff (PDF)

ChemInform Abstract: Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts

ChemInform, 2014-06, Vol.45 (25), p.no-no

2014

Volltextzugriff (PDF)

ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

ChemInform, 2012-06, Vol.43 (23), p.no-no

2012

Volltextzugriff (PDF)

Density Functional Theory for Transition Metal Chemistry: The Case of a Water‐Splitting Ruthenium Cluster

Modeling of Molecular Properties, 2011, p.137-163

2011

Volltextzugriff (PDF)

1 – 25 von 25

Suche als RSS-Feed

Aktive Filter

SpracheDeutsch

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(19)
Mit Volltextzugriff
(24)

Publikationsform

Artikel
(24)
Buchkapitel
(1)

Sprache

Englisch
(25)
Japanisch
(4)

Erscheinungsjahr

n.n

Thema

Chemistry
(17)
Physical Sciences
(16)
Science & Technology
(16)
Chemistry, Physical
(11)
Physics
(9)
Physics, Atomic, Molecular & Chemical
(9)
Quantum Chemistry
(7)
Chemistry, Multidisciplinary
(5)
Molecular Structure
(5)
Review
(4)
Spectrum Analysis, Raman
(4)
Catalysts
(3)
Computational Chemistry
(3)
Density Functional Theory
(3)
Electronic Structure
(3)
Mathematical Analysis
(3)
Optical Activity
(3)
Protein Structure, Secondary
(3)
Proteins - Chemistry
(3)
Spectroscopy
(3)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)3]3

The transferability limits of static benchmarks

Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

How Many Chiral Centers Can Raman Optical Activity Spectroscopy Distinguish in a Molecule?

Toward an Inverse Approach for the Design of Small-Molecule Fixating Catalysts

Statistical Analysis of Semiclassical Dispersion Corrections

Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry

Characteristic Raman Optical Activity Signatures of Protein β‑Sheets

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation

SCINE—Software for chemical interaction networks

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Redox-active Chiroptical Switching in Mono- and Bis-Iron-Ethynyl-Carbo[6]Helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

Identifying Protein β-Turns with Vibrational Raman Optical Activity

M O V I P AC : Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform Abstract: Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design

ChemInform Abstract: Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small-Molecule Fixating Catalysts

ChemInform Abstract: Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

Density Functional Theory for Transition Metal Chemistry: The Case of a Water‐Splitting Ruthenium Cluster

Aktive Filter

Suchergebnisse filtern