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...

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194103-194103

2020

Volltextzugriff (PDF)

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Nature communications, 2013-02, Vol.4 (1), p.1450-1450, Article 1450

2013

Volltextzugriff (PDF)

Nucleation mechanism for the direct graphite-to-diamond phase transition

Nature materials, 2011-07, Vol.10 (9), p.693-697

2011

Volltextzugriff (PDF)

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Nature communications, 2024-03, Vol.15 (1), p.1953-1953, Article 1953

2024

Volltextzugriff (PDF)

Direct deoxygenative borylation of carboxylic acids

Nature communications, 2021-08, Vol.12 (1), p.4970-4970, Article 4970

2021

Volltextzugriff (PDF)

Light-driven transition-metal-free direct decarbonylation of unstrained diaryl ketones via a dual C–C bond cleavage

Nature communications, 2022-04, Vol.13 (1), p.1805-1805, Article 1805

2022

Volltextzugriff (PDF)

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (38), p.15746-15766

2013

Volltextzugriff (PDF)

Empowering alcohols as carbonyl surrogates for Grignard-type reactions

Nature communications, 2020-11, Vol.11 (1), p.6022-6022, Article 6022

2020

Volltextzugriff (PDF)

Microscopic origins of the anomalous melting behavior of sodium under high pressure

Physical review letters, 2012-03, Vol.108 (11), p.115701-115701, Article 115701

2012

Volltextzugriff (PDF)

On the role of interfacial hydrogen bonds in "on-water" catalysis

The Journal of chemical physics, 2014-12, Vol.141 (22), p.22D528-22D528

2014

Volltextzugriff (PDF)

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

The Journal of chemical physics, 2008-05, Vol.128 (18), p.184112-184112

2008

Volltextzugriff (PDF)

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

The journal of physical chemistry letters, 2013-10, Vol.4 (19), p.3245-3250

2013

Volltextzugriff (PDF)

Overcoming Challenges in Electrosynthesis Using High‐Throughput Electrochemistry: Hypervalent Iodine‐Mediated Phenol Dearomatization, a Case Study

ChemElectroChem, 2024-07, Vol.11 (13), p.n/a

2024

Volltextzugriff (PDF)

Variable-Metric Localization of Occupied and Virtual Orbitals

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5568-5581

2021

Volltextzugriff (PDF)

Comprehensive Dopant Screening in Li7La3Zr2O12 Garnet Solid Electrolyte

Advanced energy materials, 2024-05, Vol.14 (20), p.n/a

2024

Volltextzugriff (PDF)

Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory

Journal of chemical theory and computation, 2024-09, Vol.20 (18), p.7936-7947

2024

Volltextzugriff (PDF)

Adatoms in the Surface-Confined Ullmann Coupling of Phenyl Groups

The journal of physical chemistry letters, 2021-11, Vol.12 (45), p.11061-11069

2021

Volltextzugriff (PDF)

Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

The journal of physical chemistry letters, 2019-04, Vol.10 (8), p.2008-2016

2019

Volltextzugriff (PDF)

Unraveling the Origins of Strong and Reversible Chemisorption of Carbon Dioxide in a Green Metal–Organic Framework

Journal of physical chemistry. C, 2021-11, Vol.125 (44), p.24719-24727

2021

Volltextzugriff (PDF)

Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3558-3566

2020

Volltextzugriff (PDF)

Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes

Proceedings of the National Academy of Sciences - PNAS, 2007-04, Vol.104 (17), p.6963-6968

2007

Volltextzugriff (PDF)

Contribution of the Covalent Component of the Hydrogen-Bond Network to the Properties of Liquid Water

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7482-7490

2018

Volltextzugriff (PDF)

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

Nature communications, 2015-09, Vol.6 (1), p.8318-8318, Article 8318

2015

Volltextzugriff (PDF)

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-09, Vol.111 (36), p.8753-8765

2007

Volltextzugriff (PDF)

A Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde over Vanadia Supported on Silica, Titania, and Zirconia

The journal of physical chemistry. B, 2002-08, Vol.106 (32), p.7832-7838

2002

Volltextzugriff (PDF)

1 – 25 von 54

Suche als RSS-Feed

Aktive Filter

ThemaChemistry, Multidisciplinary

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(52)
Mit Volltextzugriff
(54)

Publikationsform

Artikel
(54)

Sprache

Englisch
(52)
Deutsch
(2)

Erscheinungsjahr

n.n

Thema

Science & Technology
(41)
Physical Sciences
(34)
Chemistry
(30)
Chemistry, Physical
(27)
Physics
(25)
Physics, Atomic, Molecular & Chemical
(19)
Science & Technology - Other Topics
(13)
Materials Science
(9)
Materials Science, Multidisciplinary
(9)
Technology
(9)
Multidisciplinary Sciences
(8)
Humanities And Social Sciences
(7)
Multidisciplinary
(7)
Science
(7)
Adsorption
(5)
Chemical Bonds
(5)
Nanoscience & Nanotechnology
(5)
Physics, Condensed Matter
(5)
Density Functional Theory
(4)
Hydrogen Bonding
(4)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(2)

Menü

Weitere Dienste

Einstellungen

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Nucleation mechanism for the direct graphite-to-diamond phase transition

Prediction of highly stable 2D carbon allotropes based on azulenoid kekulene

Direct deoxygenative borylation of carboxylic acids

Light-driven transition-metal-free direct decarbonylation of unstrained diaryl ketones via a dual C–C bond cleavage

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

Empowering alcohols as carbonyl surrogates for Grignard-type reactions

Microscopic origins of the anomalous melting behavior of sodium under high pressure

On the role of interfacial hydrogen bonds in "on-water" catalysis

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

Overcoming Challenges in Electrosynthesis Using High‐Throughput Electrochemistry: Hypervalent Iodine‐Mediated Phenol Dearomatization, a Case Study

Variable-Metric Localization of Occupied and Virtual Orbitals

Comprehensive Dopant Screening in Li7La3Zr2O12 Garnet Solid Electrolyte

Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory

Adatoms in the Surface-Confined Ullmann Coupling of Phenyl Groups

Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

Unraveling the Origins of Strong and Reversible Chemisorption of Carbon Dioxide in a Green Metal–Organic Framework

Direct Unconstrained Variable-Metric Localization of One-Electron Orbitals

Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes

Contribution of the Covalent Component of the Hydrogen-Bond Network to the Properties of Liquid Water

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

A Density Functional Theory Study of the Oxidation of Methanol to Formaldehyde over Vanadia Supported on Silica, Titania, and Zirconia

Aktive Filter

Suchergebnisse filtern