Personal Academic Homepage
Postdoctoral researcher at the Institute of Physical Chemistry, University of Göttingen. I develop and apply quantum-chemical methods for chemical bonding analysis and related phenomena, with contributions to major software packages including Q-Chem and APOST-3D.
My main line of research is anchored on the concept of chemical bonding. My doctoral work at the University of Girona dealt with classical but still highly debated questions surrounding the analysis of electronic wave functions, resulting in significant contributions to the Q-Chem quantum chemistry package and the open-source APOST-3D code. Since completing my PhD, I have further branched into the analysis of vibronic wavefunctions and the encoding of chemical information for use in machine learning methodologies, as well as in the modelling of X-ray diffraction data (recent additions to the Olex2 program).
I am currently a postdoctoral researcher in the Computational Chemistry and Biochemistry Group at the University of Göttingen, where I am involved in large research networks funded by the German Research Society. In 2025 I was awarded a grant as principal investigator under the Volkswagen Foundation's NEXT – Quantum Biology call, funding research on the use of chemical bonding algorithms for improving the refinement of protein crystal structures.
Over 8+ years of experience, my work is documented in 30 publications (17 as first/corresponding author, h-index 18) and in software actively used by the chemical community. See my CV for the full record.
My research spans both PhD and postdoctoral work and is defined by its multidisciplinary character. The common thread is a simple but powerful idea: first understand the chemical phenomenon, then find — or build — the computational tool that provides the necessary insight. This philosophy has led me to bridge theoretical and experimental chemistry rather than stay within a single discipline. The three research directions below all grow from the most fundamental and elusive concept in chemistry: chemical bonding.
A central theme of my research is the development of quantum-chemical tools to extract chemical bonding information from electronic wave functions. This includes rigorous strategies to assign oxidation states, the design of fragment orbital localisation schemes, and energy decomposition approaches for atomic and inter-atomic contributions. These tools are collected in the open-source APOST-3D code and integrated into Q-Chem.
When dealing with light nuclei such as hydrogen, the Born–Oppenheimer approximation breaks down and nuclear quantum effects (NQEs) become critical. I develop and apply multicomponent methods — in particular Nuclear-Electronic Orbital (NEO) theory — which treat electrons and selected nuclei on the same quantum-mechanical footing, enabling accurate prediction of anharmonic vibrational frequencies and hydrogen-bond shifts at a cost accessible to large molecular systems. Crucially, a single NEO calculation provides both electronic and nuclear densities, directly capturing NQEs on the density and enabling coupling with chemical bonding codes for deeper mechanistic insight.
Robust chemical bonding descriptors are essential for machine learning models that achieve the right answer for the right reason. I connect descriptors developed over the years with ML to improve our understanding of reactivity, catalysis, and reactions involving metal hydrides. In parallel, in collaboration with the MPI for Multidisciplinary Sciences, I develop quantum-chemical scattering factors that encode bonding, polarisation, and partial charges for X-ray diffraction refinement, while keeping the number of parameters manageable.
30 publications · 13 as first author · 4 as corresponding author (*). Full list: Google Scholar · ORCID.
Tomasini, M.; Caporaso, L.; Gimferrer, M.*; Poater, A. On the Use of Chemical Bonding Descriptors in Machine Learning. Coord. Chem. Rev. 2026, 550, 217383. DOI
Monreal-Corona, R.; Jurado, L.; Ishikawa, H.; Gimferrer, M.; Poater, A.; Bobadilla, L. F.; Axet, M. R.; Posada-Pérez, S. Computational and Experimental Insights into Single-Atom Catalysts Supported on g-C3N4: Unraveling the Superior Stability and Catalytic Activity of Rh in Hydroformylation Reactions. Appl. Surf. Sci. 2025, 698, 163050. DOI
Borter, J. H.; Kar, S. G.; Kangsa Banik, S.; Demeshko, S.; Oswald, R.; Gimferrer, M.; Mata, R. A.; Schwarzer, D.; Meyer, F. Cooperativity of Electron Transfer Coupled Spin Transitions in a Tetranuclear Fe/Co Prussian Blue Analogue Revealed by Ultrafast Spectroscopy. Angew. Chem. Int. Ed. 2025, 64 (27), e202505813. DOI
Hasecke, L.; Breitenbach, M.; Gimferrer, M.; Oswald, R.; Mata, R. A. Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory. J. Phys. Chem. A 2025, 129 (15), 3560–3566. DOI
Karnbrock, S. B. H.; Köster, J. F.; Becker, I.; Golz, C.; Meyer, F.; Gimferrer, M.; Alcarazo, M. Bis(amidophenolate)-Supported Pnictoranides: Lewis Acid-Induced Electromerism in a Bismuth Complex. Chem. Sci. 2025, 16 (31), 14178–14185. DOI
Aniban, X.; Ferrer, M.; Montero-Campillo, M. M.; Mata, R. A.; Contreras-García, J.; Gimferrer, M.* NCI Orbital Decomposition and Critical Comparison to Local Correlation Schemes. Phys. Chem. Chem. Phys. 2025, 27 (24), 13033–13042. DOI
Gimferrer, M.; Hasecke, L.; Bödecker, M.; Mata, R. A. Accurate Vibrational Hydrogen-Bond Shift Predictions with Multicomponent DFT. Chem. Sci. 2025, 16 (24), 11002–11011. DOI
Salvador, P.; Ramos-Cordoba, E.; Montilla, M.; Pujal, L.; Gimferrer, M.* APOST-3D: Chemical Concepts from Wavefunction Analysis. J. Chem. Phys. 2024, 160 (17), 174104. DOI
Tomasini, M.; Gimferrer, M.*; Caporaso, L.; Poater, A. Rhenium Alkyne Catalysis: Sterics Control the Reactivity. Inorg. Chem. 2024, 63 (13), 5842–5851. DOI
Gimferrer, M.; Salvador, P. Exact Decompositions of the Total KS-DFT Exchange–Correlation Energy into One- and Two-Center Terms. J. Chem. Phys. 2023, 158 (23), 234105. DOI
Joly, N.; Gimferrer, M.; Escayola, S.; Cendra, M.; Coufourier, S.; Lohier, J.-F.; Renaud, J.-L.; Solà, M.; Poater, A. Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments. Organometallics 2023, 42 (14), 1784–1792. DOI
Gimferrer, M.; Danés, S.; Andrada, D. M.; Salvador, P. Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach. J. Chem. Theory Comput. 2023, 19 (12), 3469–3485. DOI
Aldossary, A.; Gimferrer, M.; Mao, Y.; Hao, H.; Das, A. K.; Salvador, P.; Head-Gordon, T.; Head-Gordon, M. Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. J. Phys. Chem. A 2023, 127 (7), 1760–1774. DOI
Gimferrer, M.; Danés, S.; Vos, E.; Yildiz, C. B.; Corral, I.; Jana, A.; Salvador, P.; Andrada, D. M. Reply to the 'Comment on "The Oxidation State in Low-Valent Beryllium and Magnesium Compounds"' by S. Pan and G. Frenking. Chem. Sci. 2023, 14 (2), 384–392. DOI
Grünwald, A.; Goswami, B.; Breitwieser, K.; Morgenstern, B.; Gimferrer, M.; Heinemann, F. W.; Momper, D. M.; Kay, C. W. M.; Munz, D. Palladium Terminal Imido Complexes with Nitrene Character. J. Am. Chem. Soc. 2022, 144 (20), 8897–8901. DOI
Gimferrer, M.; Joly, N.; Escayola, S.; Viñas, E.; Gaillard, S.; Solà, M.; Renaud, J.-L.; Salvador, P.; Poater, A. Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning. Organometallics 2022, 41 (10), 1204–1215. DOI
Gimferrer, M.; Danés, S.; Vos, E.; Yildiz, C. B.; Corral, I.; Jana, A.; Salvador, P.; Andrada, D. M. The Oxidation State in Low-Valent Beryllium and Magnesium Compounds. Chem. Sci. 2022, 13 (22), 6583–6591. DOI
Gimferrer, M.; Aldossary, A.; Salvador, P.; Head-Gordon, M. Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index. J. Chem. Theory Comput. 2022, 18 (1), 309–322. DOI
Gimferrer, M.; Danés, S.; Andrada, D. M.; Salvador, P. Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes. Inorg. Chem. 2021, 60 (23), 17657–17668. DOI
Gimferrer, M.; Van der Mynsbrugge, J.; Bell, A. T.; Salvador, P.; Head-Gordon, M. Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods. Inorg. Chem. 2020, 59 (20), 15410–15420. DOI
Gimferrer, M.; D'Alterio, M. C.; Talarico, G.; Minami, Y.; Hiyama, T.; Poater, A. Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes. J. Org. Chem. 2020, 85 (19), 12262–12269. DOI
Ramos, M.; Poater, J.; Villegas-Escobar, N.; Gimferrer, M.; Toro-Labbé, A.; Miralles-Cuevas, S.; Llobet, A.; Poater, A. Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts. Eur. J. Inorg. Chem. 2020, 2020 (11–12), 1123–1134. DOI
Gimferrer, M.; Comas-Vilà, G.; Salvador, P. Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals? Molecules 2020, 25 (1), 234. DOI
Gimferrer, M.; Salvador, P.; Poater, A. Computational Monitoring of Oxidation States in Olefin Metathesis. Organometallics 2019, 38 (24), 4585–4592. DOI
Masdemont, J.; Luque-Urrutia, J. A.; Gimferrer, M.; Milstein, D.; Poater, A. Mechanism of Coupling of Alcohols and Amines To Generate Aldimines and H2 by a Pincer Manganese Catalyst. ACS Catal. 2019, 9 (3), 1662–1669. DOI
Poater, J.; Gimferrer, M.; Poater, A. Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules. Inorg. Chem. 2018, 57 (12), 6981–6990. DOI
Naji-Rad, E.; Gimferrer, M.; Bahri-Laleh, N.; Nekoomanesh-Haghighi, M.; Poater, A. Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization. Catalysts 2018, 8 (6), 224. DOI
Gimferrer, M.; Minami, Y.; Noguchi, Y.; Hiyama, T.; Poater, A. Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes. Organometallics 2018, 37 (9), 1456–1461. DOI
Luque-Urrutia, J. A.; Gimferrer, M.; Casals-Cruañas, È.; Poater, A. In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co. Catalysts 2017, 7 (12), 389. DOI
Skara, G.; Gimferrer, M.; De Proft, F.; Salvador, P.; Pinter, B. Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses. Inorg. Chem. 2016, 55 (5), 2185–2199. DOI
Review On the use of chemical bonding descriptors in machine learning published (Coordination Chemistry Reviews).
Awarded a Volkswagen Foundation grant as principal investigator under the NEXT – Quantum Biology (2025) call. Individual funding of 362,680 € (total project ~2M €) for research on chemical bonding algorithms in protein structure refinement, in collaboration with DESY, the University of Hamburg, and MPI for Multidisciplinary Sciences (2026–2030).
Invited lectures at the POMMESS symposium (Göttingen, DE) and at the 10th International Charge Density Meeting — ICDM10 (Durham, UK); oral presentation at WATOC2025 (Oslo, NO).
Two papers published: Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT (Chemical Science), and NCI orbital decomposition (PCCP).
Four successful collaborations published: single-atom catalysts for hydroformylation reactions (Applied Surface Science); electron transfer coupled spin transitions in a tetranuclear Fe/Co Prussian Blue analogue (Angewandte Chemie International Edition); anharmonic effects with density-fitted multicomponent DFT (Journal of Physical Chemistry A); and Lewis acid-induced electromerism in a bismuth complex (Chemical Science).
APOST-3D v1.0 released and described in the Journal of Chemical Physics; Rhenium alkyne catalysis study published in Inorganic Chemistry.
Started as postdoctoral researcher in the Computational Chemistry and Biochemistry Group at the University of Göttingen (group of Prof. Ricardo Mata).
Awarded the prize for the best PhD thesis in Chemistry by the University of Girona (2023 edition).
PhD in Chemistry thesis and defense awarded with cum laude mention (maximum score with honours) by the University of Girona. Thesis on development and application of chemical bonding tools for wavefunction analysis supervised by Prof. Pedro Salvador.
A short summary of education and appointments. A full PDF is linked at the end.
Institutions and research groups I have worked with. Click any pin for details.
The best way to reach me is by email. I'm also active on the profiles below — feel free to connect.
Office address
Dr. Martí Gimferrer
Institut für Physikalische Chemie
Georg-August-Universität Göttingen
Tammannstr. 6
37077 Göttingen
Germany
