| Adaptive resolution simulation of MARTINI solvents J Zavadlav, MN Melo, AV Cunha, AH De Vries, SJ Marrink, M Praprotnik Journal of Chemical Theory and Computation 10 (6), 2591-2598, 2014 | 63 | 2014 |
| Interplay between Hydrogen Bonding and Vibrational Coupling in Liquid N-Methylacetamide AV Cunha, E Salamatova, R Bloem, SJ Roeters, S Woutersen, ... The journal of physical chemistry letters 8 (11), 2438-2444, 2017 | 40 | 2017 |
| Hydrogen bond dynamics in bulk alcohols K Shinokita, AV Cunha, TLC Jansen, MS Pshenichnikov The Journal of chemical physics 142 (21), 2015 | 39 | 2015 |
| Assessing spectral simulation protocols for the amide I band of proteins AV Cunha, AS Bondarenko, TLC Jansen Journal of Chemical Theory and Computation 12 (8), 3982-3992, 2016 | 38 | 2016 |
| Hydrophobic Collapse in N-Methylacetamide–Water Mixtures E Salamatova, AV Cunha, R Bloem, SJ Roeters, S Woutersen, ... The Journal of Physical Chemistry A 122 (9), 2468-2478, 2018 | 27 | 2018 |
| Total synthesis of the alleged structure of crenarchaeol enables structure revision M Holzheimer, JS Sinninghe Damsté, S Schouten, RWA Havenith, ... Angewandte Chemie 133 (32), 17645-17654, 2021 | 16 | 2021 |
| 2D IR spectroscopy of high-pressure phases of ice H Tran, AV Cunha, JJ Shephard, A Shalit, P Hamm, TLC Jansen, ... The Journal of chemical physics 147 (14), 2017 | 15 | 2017 |
| Temperature-induced collapse of elastin-like peptides studied by 2DIR spectroscopy O Selig, AV Cunha, MB van Eldijk, JCM van Hest, TLC Jansen, HJ Bakker, ... The Journal of Physical Chemistry B 122 (34), 8243-8254, 2018 | 14 | 2018 |
| The halogen bond in weakly bonded complexes and the consequences for aromaticity and spin-orbit coupling AV Cunha, RWA Havenith, J van Gog, F De Vleeschouwer, F De Proft, ... Molecules 28 (2), 772, 2023 | 12 | 2023 |
| Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c JB Youssef El Khoury, Guillaume Le Breton, Ana. V. Cunha, Thomas L. C ... The Journal of Chemical Physics 154 (12), 124201, 2021 | 9 | 2021 |
| Hydrogen bond and lifetime dynamics in diluted alcohols E Salamatova, AV Cunha, K Shinokita, TLC Jansen, MS Pshenichnikov Physical Chemistry Chemical Physics 19 (41), 27960-27967, 2017 | 9 | 2017 |
| Towards the Accurate Thermodynamic Characterization of Enzyme Reaction Mechanisms RPP Neves, AV Cunha, PA Fernandes, MJ Ramos ChemPhysChem 23 (13), e202200159, 2022 | 8 | 2022 |
| The electronic structure of carbones revealed: insights from valence bond theory RWA Havenith, AV Cunha, JEMN Klein, F Perolari, X Feng Physical Chemistry Chemical Physics 23 (5), 3327-3334, 2021 | 7 | 2021 |
| Different Enzyme Conformations Induce Different Mechanistic Traits on HIV‐1 Protease JTS Coimbra, RPP Neves, AV Cunha, MJ Ramos, PA Fernandes Chemistry–A European Journal, 2022 | 6 | 2022 |
| Photoactivation of titanium-oxo cluster [Ti 6 O 6 (OR) 6 (O 2 C t Bu) 6]: mechanism, photoactivated structures, and onward reactivity with O 2 to a peroxide complex SE Brown, I Mantaloufa, RT Andrews, TJ Barnes, MR Lees, F De Proft, ... Chemical Science 14 (3), 675-683, 2023 | 2 | 2023 |
| Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning T Vermeyen, A Cunha, P Bultinck, W Herrebout Communications Chemistry 6 (1), 148, 2023 | 1 | 2023 |
| [Fe 4 S 4] cubane in sulfite reductases: new insights into bonding properties and reactivity SN Khan, A Griffith, F De Proft, E Miliordos, RWA Havenith, D Bykov, ... Physical Chemistry Chemical Physics 24 (31), 18543-18551, 2022 | 1 | 2022 |
| Changes in aromaticity of spin-crossover complexes: a signature for non-innocent ligands AV Cunha, F Milocco, E Otten, RWA Havenith Dalton Transactions 53 (6), 2789-2796, 2024 | | 2024 |
| The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide AV Cunha, RWA Havenith, C Van Alsenoy, F Blockhuys Chemistry–A European Journal 29 (67), e202302449, 2023 | | 2023 |
| Hybrid substitution workflows should accelerate the uptake of chemical recyclates in polymer formulations A Kovacs, P Nimmegeers, A Cunha, J Brancart, SS Mansouri, R Gani, ... Current Opinion in Green and Sustainable Chemistry 41, 100801, 2023 | | 2023 |
Thomas L. C. JansenZernike Institute for Advanced Materials, University of GroningenVerified email at rug.nl
