Challenging The Limits Of Molecular Quantum Interference Effects

Información del proyecto

QLIMIT

Identificador del acuerdo de subvención: 865870

DOI

10.3030/865870

Proyecto cerrado

Fecha de la firma de la CE 16 Marzo 2020

Fecha de inicio 1 Junio 2020

Fecha de finalización 31 Mayo 2026

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 999 468,00

Aportación de la UE

€ 1 999 468,00

Coordinado por

KOBENHAVNS UNIVERSITET
Denmark

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (18)

Understanding Current Density in Molecules Using Molecular Orbitals

Autores: William Bro-Jørgensen, Gemma C. Solomon
Publicado en: The Journal of Physical Chemistry A, Edición 127, 2024, Página(s) 9003-9012, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.3c04631

Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments

Autores: William Bro-Jørgensen, Joseph M. Hamill, Davide Donadio, Gemma C. Solomon
Publicado en: ACS Nano, 2026, ISSN 1936-0851
Editor: American Chemical Society
DOI: 10.26434/chemrxiv-2025-szt8q-v3

Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-Molecule Junctions

Autores: William Bro-Jørgensen, Stephan P. A. Sauer, Gemma C. Solomon, Marc H. Garner
Publicado en: JACS Au, Edición 5, 2025, Página(s) 4073-4085, ISSN 2691-3704
Editor: American Chemical Society (ACS)
DOI: 10.1021/jacsau.5c00735

Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies

Autores: Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein, Matthew S. Teynor, Valentina Sora, William Bro-Jørgensen, F. Emil Thomasen, Anders Krogh, Kresten Lindorff-Larsen, Gemma C. Solomon, Thomas Weymuth, Markus Reiher
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, Página(s) 7662-7674, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.5c00389

Trusting our machines: validating machine learning models for single-molecule transport experiments

Autores: William Bro-Jørgensen; Joseph M. Hamill; Rasmus Bro; Gemma C. Solomon
Publicado en: Chem. Soc. Rev., Edición 51, 2022, Página(s) 6875-6892, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/d1cs00884f

Visualizing and comparing quantum interference in the <i>π</i>-system and <i>σ</i>-system of organic molecules

Autores: Ning Cao, William Bro-Jørgensen, Xiaohong Zheng, Gemma C. Solomon
Publicado en: The Journal of Chemical Physics, Edición 158, 2023, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0141577

Chemistry of the Au–Thiol Interface through the Lens of Single-Molecule Flicker Noise Measurements

Autores: Umar Rashid, William Bro-Jørgensen, KB Harilal, PA Sreelakshmi, Reetu Rani Mondal, Varun Chittari Pisharam, Keshaba N. Parida, K. Geetharani, Joseph M. Hamill, Veerabhadrarao Kaliginedi
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, Página(s) 9063-9073, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.3c14079

A Molecular Engineering Approach to Conformationally Regulated Conductance Dualism in a Molecular Junction

Autores: Moritz Nau, William Bro‐Jørgensen, Michael Linseis, Michael Bodensteiner, Rainer F. Winter, Gemma C. Solomon
Publicado en: Angewandte Chemie International Edition, 2024, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202417796

High Molecular Conductance and Inverted Conductance Decay over 3 nm in Aminium-Terminated Carbon-Bridged Oligophenylene-Vinylenes

Autores: Luisa K. I. Rieger, Susanne Leitherer, William Bro-Jørgensen, Gemma C. Solomon, Rainer F. Winter
Publicado en: Journal of the American Chemical Society, Edición 147, 2025, Página(s) 957-964, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.4c13901

Quantification of the Helicality of Helical Molecular Orbitals

Autores: William Bro-Jørgensen, Marc H. Garner, and Gemma C. Solomon
Publicado en: The Journal of Physical Chemistry A, Edición 125, 2021, Página(s) 8107–8115, ISSN 1089-5639
Editor: American Chemical Society
DOI: 10.1021/acs.jpca.1c05799

Making the Most of Nothing: One-Class Classification for Single-Molecule Transport Studies

Autores: William Bro-Jørgensen, Joseph M. Hamill, Gréta Mezei, Brent Lawson, Umar Rashid, András Halbritter, Maria Kamenetska, Veerabhadrarao Kaliginedi, Gemma C. Solomon
Publicado en: ACS Nanoscience Au, Edición 4, 2024, Página(s) 250-262, ISSN 2694-2496
Editor: American Chemical Society
DOI: 10.1021/acsnanoscienceau.4c00015

Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies

Autores: Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen, William Bro-Jørgensen, Matthew S. Teynor, Valentina Sora, Thomas Weymuth, Raphael T. Husistein, Frederik E. Knudsen, Anders Krogh, Kresten Lindorff-Larsen, Markus Reiher, Gemma C. Solomon
Publicado en: Journal of Chemical Theory and Computation, Edición 21, 2025, Página(s) 8182-8198, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.5c00388

A Strategy for Modeling Nonstatistical Reactivity Effects: Combining Chemical Activation Estimates with a Vibrational Relaxation Model

Autores: Tomislav Rožić, Matthew S. Teynor, Nađa Došlić, David M. Leitner, Gemma C. Solomon
Publicado en: Journal of Chemical Theory and Computation, Edición 20, 2024, Página(s) 9048-9059, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.4c01011

Helicenes with Four Helical Turns: Dimerization of [13]Helicenes to [27]Helicenoids

Autores: Matea Sršen, Stephan K. Pedersen, Tomislav Rožić, Arianna Lanza, Michael Pittelkow
Publicado en: Angewandte Chemie, Edición 137, 2025, ISSN 0044-8249
Editor: Wiley
DOI: 10.1002/ange.202506328

Frontier Orbital Gating of Rectification and Conductance in Tunneling Junctions Comprising Pyridine-Terminated Molecular Wires

Autores: Saurabh Soni, Louise O. H. Hyllested, Marco Carlotti, Sumit Kumar, Jane Kardula, María Camarasa-Gómez, Gemma C. Solomon, Ryan C. Chiechi
Publicado en: ACS Nanoscience Au, Edición 5, 2025, Página(s) 557-567, ISSN 2694-2496
Editor: American Chemical Society (ACS)
DOI: 10.1021/acsnanoscienceau.5c00105

Intermolecular Interactions and Quantum Interference Effects in Molecular Junctions

Autores: Louise O. H. Hyllested, Idunn Prestholm, Gemma C. Solomon
Publicado en: ACS Nanoscience Au, Edición 4, 2024, Página(s) 426-434, ISSN 2694-2496
Editor: American Chemical Society
DOI: 10.1021/acsnanoscienceau.4c00041

Modulating Quantum Interference in Coronene-Based Molecular Junctions via Isoelectronic B–N Substitution at Selective Positions and Patterns

Autores: Raka Ahmed, Susanne Leitherer, Gemma C. Solomon
Publicado en: The Journal of Physical Chemistry Letters, Edición 16, 2025, Página(s) 10627-10633, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.5c02574

Electric Field-Induced Sequential Prototropic Tautomerism in Enzyme-like Nanopocket Created by Single Molecular Break Junction

Autores: PA Sreelakshmi, Rahul Mahashaya, Susanne Leitherer, Umar Rashid, Joseph M. Hamill, Manivarna Nair, Pachaiyappan Rajamalli, Veerabhadrarao Kaliginedi
Publicado en: Journal of the American Chemical Society, Edición 146, 2024, Página(s) 35242-35251, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.4c12423

Other (1)

Improving single-molecule conductance measurements with change point detection from the econometrics toolbox

Autores: Hamill, Joseph M.; Bro-Jørgensen, William; Balogh, Zoltán; Li, Haixing; Leitherer, Susanne; Solomon, David; Halbritter, András; Solomon, Gemma
Publicado en: Hamill , J M , Bro-Jørgensen , W , Balogh , Z , Li , H , Leitherer , S , Solomon , D , Halbritter , A & Solomon , G 2024 ' Improving single-molecule conductance measurements with change point detection from the econometrics toolbox ' arxiv.org . < https://arxiv.org/abs/2401.12769 >, Edición 7, 2024
Editor: arXiv
DOI: 10.48550/arxiv.2401.12769