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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

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

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

2013

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

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

2011

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

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

2024

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Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

Journal of the American Chemical Society, 2014-03, Vol.136 (9), p.3395-3399

2014

Volltextzugriff (PDF)

Electron Donation in the Water-Water Hydrogen Bond

Chemistry : a European journal, 2009-01, Vol.15 (4), p.851-855

2009

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Direct deoxygenative borylation of carboxylic acids

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

2021

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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)

Light-enabled metal-free pinacol coupling by hydrazine

Chemical science (Cambridge), 2019-12, Vol.1 (47), p.1937-1943

2019

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Empowering alcohols as carbonyl surrogates for Grignard-type reactions

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

2020

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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)

Stereospecific Epitaxial Growth of Bilayered Porous Molecular Networks

Journal of the American Chemical Society, 2020-05, Vol.142 (19), p.8662-8671

2020

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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

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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

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Correlated Local Fluctuations in the Hydrogen Bond Network of Liquid Water

Journal of the American Chemical Society, 2022-07, Vol.144 (29), p.13127-13136

2022

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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)

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

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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

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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)

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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

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

Electron Donation in the Water-Water Hydrogen Bond

Direct deoxygenative borylation of carboxylic acids

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

Light-enabled metal-free pinacol coupling by hydrazine

Empowering alcohols as carbonyl surrogates for Grignard-type reactions

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

Stereospecific Epitaxial Growth of Bilayered Porous Molecular Networks

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

Correlated Local Fluctuations in the Hydrogen Bond Network of Liquid Water

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

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

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