Francesco Buda
Universitair hoofddocent
- Naam
- Dr. F. Buda
- Telefoon
- +31 71 527 5723
- f.buda@lic.leidenuniv.nl
- ORCID iD
- 0000-0002-7157-7654
Meer informatie is beschikbaar op de Engelse profielpagina.
Universitair hoofddocent
- Wiskunde en Natuurwetenschappen
- Leiden Institute of Chemistry
- LIC/Energy & Sustainability
- Calvani D., Kreupeling B.A., Sevink G.J.A., Groot H.J.M. de, Schneider G.F. & Buda F. (2024), Covalent benzenesulfonic functionalization of a graphene nanopore for enhanced and selective proton transport, Journal of Physical Chemistry C 128(8): 3514-3524.
- Dsouza L.A., Li X., Erić V., Huijser A., Jansen T.L.C., Holzwarth A.R., Buda F., Bryant D.A., Bahri S., Sai Sankar Gupta K.B., Sevink G.J.A. & Groot H.J.M. de (2024), An integrated approach towards extracting structural characteristics of chlorosomes from a bchQ mutant of Chlorobaculum tepidum, Physical Chemistry Chemical Physics 26(22): 15856–15867.
- Erić V., Li X., Dsouza L.A., Huijser A., Holzwarth A.R., Buda F., Sevink G.J.A., Groot H.J.M. de & Jansen T.L.C. (2024), Observation of dark states in two-dimensional electronic spectra of chlorosomes, The Journal of Physical Chemistry B 128(15): 3575-3584.
- Calvani D., Louwersheimer R. & Buda F. (2024), Effect of anchoring dynamics on proton-coupled electron transfer in the Ru(bda) coordination oligomer on a graphitic surface, ChemPlusChem 89(8): e202400082.
- Zhu K., Rodríguez Paradelo A., Brands M.B., Haas T. de, Buda F., Reek J.N.H., Mul G. & Huijser A. (2024), Limiting molecular twisting: upgrading a donor–acceptor dye to drive H2 evolution, Advanced Science 11(40): 2403454.
- Zhou X., Wang P., Vadde R., Zhang L., Jiang S., Li X., Abyar S., Papadopoulou P., Shao Y., Bretin L.R., Siegler M.A., Buda F., Kros A., Fan J., Peng X., Sun W. & Bonnet S.A. (2023), In vivo metallophilic self-assembly of a light-activated anticancer drug, Nature Chemistry 15: 980-987 (980-987).
- Hakkennes M.L.A., Meijer M.S., Menzel J.P., Goetz A.C., Duijn R. van, Siegler M.A., Buda F. & Bonnet S.A. (2023), Ligand rigidity steers the selectivity and efficiency of the photosubstitution reaction of strained ruthenium polypyridyl complexes, Journal of the American Chemical Society 145(24): 13420-13434.
- Langevelde P.H. van, Engbers S., Buda F. & Hetterscheid D.G.H. (2023), Elucidation of the electrocatalytic nitrite reduction mechanism by bio-inspired copper complexes, ACS Catalysis 13(15): 10094-10103.
- Vesna E., Castro J.L., Li X., Dsouza L.A., Frehan S.K., Huijser A., Holzwarth A.R., Buda F., Sevink G.J.A., Groot H.J.M. de & Jansen T.L.C. (2023), Ultrafast anisotropy decay reveals structure and energy transfer in supramolecular aggregates, The Journal of Physical Chemistry B 127(34): 7487-7496.
- Frehan S.K., D'Souza L.A., Li X., Eríc V., Jansen T.L.C., Mul G., Holzwarth A.R., Buda F., Sevink G.J.A., Groot H.J.M. de & Huijser A. (2023), Photon energy-dependent ultrafast exciton transfer in chlorosomes of Chlorobium tepidum and the role of supramolecular dynamics, The Journal of Physical Chemistry B 127(35): 7581-7589.
- Belić J., Förster A., Menzel J.P., Buda F. & Visscher L. (2023), Correction: automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells, Physical Chemistry Chemical Physics 25(28): 19266-19268.
- Hakkennes M.L.A., Buda F. & Bonnet S.A. (2023), MetalDock: An Open Access Docking Tool for Easy and Reproducible Docking of Metal Complexes, Journal of Chemical Information and Modeling 63(24): 7816-7825.
- Haas T. de, Overeem H. van, Groot H.J.M. de & Buda F. (2023), Strategies to enhance the rate of proton-coupled electron transfer reactions in dye-water oxidation catalyst complexes, ChemPhotoChem 7(3): e202200274.
- Eric V., Li X., D'souza L., Frehan S.K., Huijser A., Holzwarth A.R., Buda F., Sevink G.J.A., Groot H.J.M. de & Jansen T.L.C. (2023), Manifestation of hydrogen bonding and exciton delocalization on the absorption and two-dimensional electronic spectra of chlorosomes, The Journal of Physical Chemistry B 127(5): 1097-1109.
- Belic J., Förster A., Menzel J.P., Buda F. & Visscher L. (2022), Automated assessment of redox potentials for dyes in dye-sensitized photoelectrochemical cells, Physical Chemistry Chemical Physics 24(1): 197-210.
- Li X., Buda F., Groot H.J.M. de & Sevink G.J.A. (2022), The role of chirality and plastic crystallinity in the optical and mechanical properties of chlorosomes, iScience 25(1): 103618.
- Yalouz S., Koridon E., Senjean B., Lasorne B., Buda F. & Visscher L. (2022), Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver, Journal of Chemical Theory and Computation 18(2): 776-794.
- Ham A. van der, Liu X., Calvani D., Melcrová A., Kozdra M., Buda F., Overkleeft H.S., Roos W.H., Filippov D.V. & Schneider G.F. (2022), Freestanding non-covalent thin films of the propeller-shaped polycyclic aromatic hydrocarbon decacyclene, Nature Communications 13(1): 1920.
- Menzel J.P., Boeije Y., Bakker T.M.A., Belic J., Reek J.N.H., Groot H.J.M. de, Visscher L. & Buda F. (2022), In silico optimization of charge separating dyes for solar energy conversion, ChemSusChem 15(15): e202200594.
- Boer D. den, Heer H.C. de, Buda F. & Hetterscheid D.G.H. (2022), Challenges in elucidating the free energy scheme of the laccase catalyzed reduction of oxygen, ChemCatChem 15(1): e202200878.
- Yalouz S., Senjean B., Günther J., Buda F., O'Brien T.E. & Visscher L. (2021), A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states, Quantum Science and Technology 6(2): 024004.
- Menzel J.P., Kloppenburg M., Belić J., Groot H.J.M. de, Visscher L. & Buda F. (2021), Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: combining GFN-xTB and density functional theory, Journal of Computational Chemistry 42(26): 1885–1894.
- Shao Y., Groot H.J.M. de & Buda F. (2021), Two-channel model for electron transfer in a dye-catalyst-dye supramolecular complex for photocatalytic water splitting, ChemSusChem 14(15): 3155-3162.
- Koridon E., Yalouz S., Senjean B., Buda F., O’Brien T. E. & Visscher L. (2021), Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications, Physical Review Research 3(3): 033127.
- Zhou X.Q., Mytiliniou M., Hilgendorf J., Zeng Y., Papadopoulou P., Shao Y., Dominguez Maximilian P., Zhang L., Hesselberth M.B.S., Bos E., Siegler M.A., Buda F., Brouwer A.M., Kros A., Koning R.I., Heinrich D. & Bonnet S. (2021), Intracellular dynamic assembly of deep‐red emitting supramolecular nanostructures based on the Pt…Pt metallophilic interaction, Advanced Materials 33(37): 2008613.
- Liu X., He M., Calvani D., Qi H., Sai Sankar Gupta K.B., Groot H.J.M. de, Sevink G.J.A., Buda F., Kaiser U. & Schneider G.F. (2020), Power generation by reverse electrodialysis in a single-layer nanoporous membrane made from core–rim polycyclic aromatic hydrocarbons, Nature Nanotechnology 15: 307-312.
- Li X., Buda F., Groot H.J.M. de & Sevink G.J.A. (2020), Dynamic Disorder Drives Exciton Transfer in Tubular Chlorosomal Assemblies, Journal of Physical Chemistry B 124(20): 4026-4035.
- Belić J. Beek B. van Menzel J.P. Buda F. Visscher L. (2020), Systematic Computational Design and Optimization of Light Absorbing Dyes, The Journal of Physical Chemistry A 124(1): 6380-6388.
- Shao Y., Groot H.J.M. de & Buda F. (2020), Tuning the Proton-Coupled Electron Transfer Rate by Ligand Modification in Catalyst-Dye Supramolecular Complexes for Photocatalytic Water Splitting, ChemSusChem 14(1): 479-486.
- Menzel J.P., Papadopoulos A., Belić J., Groot H.J.M. de, Visscher L. & Buda F. (2020), Photoinduced electron injection in a fully solvated dye sensitized photoanode: a dynamical semi-empirical study, The Journal of Physical Chemistry Part C 124(51): 27965−27976.
- Li X., Buda F., Groot H.J.M. de & Sevink G.J.A. (2019), Molecular Insight in the Optical Response of Tubular Chlorosomal Assemblies, The Journal of Physical Chemistry Part C 123(26): 16462−16478.
- Shao Y., Ruiter J.M. de, Groot H.J.M. de, Buda F., Ruiter Jessica M. de, Groot Huub J.M. de, Shao Y., Ruiter J.M. de, Groot J.H.J.N. de & Buda F. (2019), Photocatalytic Water Splitting Cycle in a Dye-Catalyst Supramolecular Complex: Ab Initio Molecular Dynamics Simulations, The Journal of Physical Chemistry Part C 123(35): 21403-21414.
- Menzel J.P., Groot H.J.M. de & Buda F. (2019), Photoinduced Electron Transfer in Donor-Acceptor Complexes: Isotope Effect and Dynamic Symmetry Breaking, Journal of Physical Chemistry Letters 10: 6504-6511.
- Shao Y., Groot H.J.M. de & Buda F. (2019), Proton Acceptor near the Active Site Lowers Dramatically the O-O Bond Formation Energy Barrier in Photocatalytic Water Splitting, Journal of Physical Chemistry Letters 10: 7690-7697.
- O'Brien T.E., Senjean B., Sagastizabal R., Bonet-Monroig X., Dutkiewicz A., Buda F., DiCarlo L. & Visscher L. (2019), Calculating energy derivatives for quantum chemistry on a quantum computer, npj Quantum Information 5: 113.
- Loco D., Buda F., Lugtenburg J. & Mennucci B. (2018), The dynamic origin of color tuning in proteins revealed by a carotenoid pigment, Journal of Physical Chemistry Letters 9(9): 2404-2410.
- Li X., Buda F., Groot H.J.M. de & Sevink G.J.A. (2018), Contrasting Modes of Self-Assembly and Hydrogen-Bonding Heterogeneity in Chlorosomes of Chlorobaculum tepidum, The Journal of Physical Chemistry Part C 122(26): 14877-14888.
- Ardo S., Fernandez Rivas D., Modestino M., Schulze Greiving V., Abdi F.W., Alarcon Llado E., Artero V., Ayers K., Battaglia C., Becker J.-P., Bederak D., Berger A., Buda F., Chinello E., Dam B., Di Palma V., Edvinssson T., Fujii K., Gardeniers H., Geerling H., Hasherni S.M.H., Hausseener S., Houle F., Huskens J., James B.D., Konrad K., Kudo A., Kunturu P.P., Lohse D., Mei B., Miller E.L., Moore G.F., Muller J., Orchard K.L., Rosser T.E., Saai F.H., Schüttauf J.W., Seger B., Sheehan S.W., Smith W.A., Spurgeon J., Tang M.H., Krol R. van de, Vesborg P.C.K. & Westerik P. (2018), Pathways to Electrochemical Solar-Hydrogen Technologies, Energy & Environmental Science 11(10): 2768-2783.
- Ruiter J.M. de, Groot H.J.M. de & Buda F. (2018), Energetic Effects of a Closed System Approach Including Explicit Proton and Electron Acceptors as Demonstrated by a Mononuclear Ruthenium Water Oxidation Catalyst, ChemCatChem 10(20): 4594-4601.
- Thomas B., Rombouts J.A., Oostergetel G.T., Sai Sankar Gupta K.B., Buda F., Lammertsma K., Orru R. & Groot H.J.M. de (2017), A Hybrid Solid State NMR and Electron Microscopy Structure Determination Protocol for Engineering Advanced Paracrystalline Optical Materials, Chemistry: a European Journal 23: 3280-3284.
- Ruiter J.M. de & Buda F. (2017), Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst, Physical Chemistry Chemical Physics 19(6): 4204215.
- Buda F., Keijer T., Ganapathy S. & Grip W.J. de (2017), A Quantum-mechanical Study of the Binding Pocket of Proteorhodopsin: Absorption and Vibrational Spectra Modulated by Analogue Chromophores, Photochemistry and Photobiology 93(6): 1399-1406.
- Ruiter J.M. de, Purchase R.L., Monti A., Ham C.J.M. van der, Gullo M.P., Joya K.S., D'Angelantonio M., Barbieri A., Hetterscheid D.G.H., Groot H.J.M. de & Buda F. (2016), Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation, ACS Catalysis 6(11): 7340-7349.
- Monti A., Ruiter J.M. de, Groot H.J.M. de & Buda F. (2016), A Dynamic View of Proton-Coupled Electron Transfer in Photocatalytic Water Splitting, The Journal of Physical Chemistry Part C 120(40): 23074-23082.
- Monti A., Negre C.F.A., Batista V.S., Rego L.G.C., Groot H.J.M. de & Buda F. (2015), Crucial role of nuclear dynamics for electron injection in a dye-semiconductor Complex, Journal of Physical Chemistry Letters 6(12): 2393-2398.
- Faez S., Verhart N.R., Markoulides M., Buda F., Gourdon A. & Orrit M.A.G.J. (2015), Design and synthesis of aromatic molecules for probing electric fields at the nanoscale, Faraday Discussions 184: 251-262.
- Eisenmayer T.J. & Buda F. (2014), Real-time simulations of photoinduced coherent charge transfer and proton-coupled electron transfer, ChemPhysChem 15(15): 3258-3263.
- Monti A., Groot H.J.M. de & Buda F. (2014), In-silico design of a donor–antenna–acceptor supramolecular complex for photoinduced charge separation, The Journal of Physical Chemistry Part C 118(29): 15600-15609.
- Alia A., Buda F., Groot H.J.M. de & Matysik J. (2013), Solid-state NMR of nanomachines involved in photosynthetic energy conversion, Annual Review of Biophysics 42: 675-699.
- Sai Sankar Gupta K.B., Alia A., Buda F., Groot H.J.M. de & Matysik J. (2013), Bacteriopheophytin a in the active branch of the reaction center of Rhodobacter sphaeroides is not disturbed by the protein matrix as shown by C-13 photo-CIDNP MAS NMR, Journal of Physical Chemistry B 117(12): 3287-3297.
- Joya K.S., Valles-Pardo J.L., Joya Y.F., Eisenmayer T.J., Thomas B., Buda F. & Groot H.J.M. de (2013), Molecular catalytic assemblies for electrodriven water splitting, ChemPlusChem 78(1): 35-47.
- Eisenmayer T.J., Lasave J.A., Monti A., Groot H.J.M. de & Buda F. (2013), Proton displacements coupled to primary electron transfer in the Rhodobacter sphaeroides reaction center, Journal of Physical Chemistry B 117(38): 11162-11168.
- Pandit A., Ocakoglu K., Buda F., Marle T. van, Holzwarth A.R. & Groot H.J.M. de (2013), Structure determination of a bio-inspired self-assembled light-harvesting antenna by solid-state NMR and molecular modeling, Journal of Physical Chemistry B 117(38): 11292-11298.
- Filippi C., Buda F., Guidoni L. & Sinicropi A. (2012), Bathochromic shift in green fluorescent protein: a puzzle for QM/MM approaches, Journal of Chemical Theory and Computation 8(1): 112-124.
- Valles-Pardo J.L., Guijt M.C., Iannuzzi M., Joya K.S., Groot H.J.M. de & Buda F. (2012), Ab initio molecular dynamics study of water oxidation reaction pathways in mono-ru catalysts, ChemPhysChem 13(1): 140-146.
- Eisenmayer T.J., Groot H.J.M. de, Wetering E. van de, Neugebauer J. & Buda F. (2012), Mechanism and reaction coordinate of directional charge separation in bacterial reaction centers, Journal of Physical Chemistry Letters 3(6): 694-697.
- Valles-Pardo J.L., Groot H.J.M. de & Buda F. (2012), Structural rearrangements and reaction intermediates in a di-Mn water oxidation catalyst, Physical Chemistry Chemical Physics 14(44): 15502-15508.
- Ganapathy S., Oostergetel G.T., Reus M., Tsukatani Y., Chew A.G.M., Buda F., Bryant D.A., Holzwarth A.R. & Groot H.J.M. de (2012), Structural variability in wild-type and bchQ bchR mutant chlorosomes of the green sulfur bacterium Chlorobaculum tepidum, Biochemistry 51(22): 4488-4498.
- Neugebauer J., Veldstra J. & Buda F. (2011), Theoretical spectroscopy of astaxanthin in crustacyanin proteins: absorption, circular dichroism, and nuclear magnetic resonance, Journal of Physical Chemistry B 115(12): 3216-3225.
- Maheswari P.U., Hartl F., Quesada M., Buda F., Lutz M., Spek A.L., Gamez P. & Reedijk J. (2011), Spectro-electrochemical and DFT studies of a planar Cu(II)-phenolate complex active in the aerobic oxidation of primary alcohols, Inorganica Chimica Acta 374(1): 406-414.
- Wawrzyniak P.K., Beerepoot M.T.P., Groot H.J.M. de & Buda F. (2011), Acetyl group orientation modulates the electronic ground-state asymmetry of the special pair in purple bacterial reaction centers, Physical Chemistry Chemical Physics 13(21): 10270-10279.
- Pandit A., Buda F., Gammeren A.J. van, Ganapathy S. & Groot H.J.M. de (2010), Selective chemical shift assignment of bacteriochlorophyll a in uniformly [C-13-N-15]-labeled light-harvesting 1 complexes by solid-state NMR in ultrahigh magnetic field, Journal of Physical Chemistry B 114(18): 6207-6215.
- Pandit A., Wawrzyniak P.K., Gammeren A.J. van, Buda F., Ganapathy S. & Groot H.J.M. de (2010), Nuclear magnetic resonance secondary shifts of a light-harvesting 2 complex reveal local backbone perturbations induced by its higher-order interactions, Biochemistry 49(3): 478-486.
- Ganapathy S., Sengupta S., Wawrzyniak P.K., Huber V., Buda F., Baumeister U., Wurthner F. & Groot H.J.M. de (2009), Zinc chlorins for artificial light-harvesting self-assemble into antiparallel stacks forming a microcrystalline solid-state material, Proceedings of the National Academy of Sciences 106(28): 11472-11477.
- Filippi C., Zaccheddu M. & Buda F. (2009), Absorption spectrum of the Green Florescent Protein chromophore: a difficult case for Ab Initio methods?, Journal of Chemical Theory and Computation 5(8): 2074-2087.
- Buda F. (2009), Introduction to theory/modeling methods in photosynthesis, Photosynthesis Research 102: 437-441.
- Roy S., Westmaas J.A., Buda F. & Reedijk J. (2009), Platinum(II) compounds with chelating ligands based on pyridine and pyrimidine: synthesis, characterizations, DFT calculations, cytotoxic assays and binding to a DNA model base, Journal of Inorganic Biochemistry 103(9): 1278-1287.
- Ganapathy S., Oostergetel G.T., Wawrzyniak P.K., Reus M., Chew A.G.M., Buda F., Boekema E.J., Bryant D., Holzwarth A.R. & Groot H.J.M. de (2009), Alternating syn-anti bacteriochlorophylls form concentric helical nanotubes in chlorosomes, Proceedings of the National Academy of Sciences 106(21): 8525-8530.
- Alia A., Wawrzyniak P.K., Janssen G.J., Buda F., Matysik J. & Groot H.J.M. de (2009), Differential charge polarization of axial histidines in bacterial reaction centers balances the asymmetry of the special pair, Journal of the American Chemical Society 131(28): 9626-9627.
- Zaccheddu M., Filippi C. & Buda F. (2008), Anion-pi and pi-pi cooperative interactions regulating the self-assembly of nitrate-triazine-triazine complexes, The Journal of Physical Chemistry A 112(7): 1627-1632.
- Wawrzyniak P.K., Alia A., Schaap R.G., Heemskerk M.M., Groot H.J.M. de & Buda F. (2008), Protein-induced geometric constraints and charge transfer in bacteriochlorophyll-histidine complexes in LH2, Physical Chemistry Chemical Physics 10(46): 6971-6978.
- Ratnala V.R.P., Kiihne S.R., Buda F., Leurs R., Groot H.J.M. de & Grip W.J. de (2007), Solid-state NMR Evidence for a protonation switch in the binding pocket of the H1 receptor upon binding of the agonist histamine, Journal of the American Chemical Society 129(4): 867-872.
- Alia A., Wawrzyniak P.K., Buda F., Matysik J. & Groot H.J.M. de (2007), Electronic structure of axial histidines in photosynthetic reaction centres of Rhodobacter sphaeroides, Photosynthesis Research 91(2-3): 146-147.
- Amat P., Granucci G., Buda F., Persico M. & Tozzini V. (2006), The chromophore of asFP595: a theoretical study, Journal of Physical Chemistry B 110(18): 9348-9353.
- Casellas H., Massera C., Buda F., Gamez P. & Reedijk J. (2006), Crystallographic evidence of theoretically novel anion- interactions, New Journal of Chemistry 30(11): 1561-1566.
- Karawajczyk A., Gossens C., Roethlisberger U. & Buda F. (2006), Mechanism of bleomycin suicide: a Car-Parrinello molecular dynamics investigation, Journal of Physical Chemistry B 110(42): 21245-21250.
- Buda F., Glaude P.A., Battin-Leclerc F., Porter R., Hughes K.J. & Griffiths J.F. (2006), Use of detailed kinetic mechanisms for the prediction of autoignitions, Journal of Loss Prevention in the Process Industries 19(2-3): 227-232.
- Karawaijczyk A. & Buda F. (2006), The anticancer drug bleomycin investigated by density functional theory, Molecular Simulation 32(15): 1233-1239.
- Rodziewicz P., Rutkowski K.S., Melikova S.M., Koll A. & Buda F. (2006), Car-Parrinello molecular dynamics study of the blue-shifted F3CHFCD3 system in liquid N2, ChemPhysChem 7(6): 1221-1228.
- Gorkum R. van, Buda F., Kooijman H., Spek A.L., Bouwman E. & Reedijk J. (2005), Trigonal-prismatic vs. octahedral geometry for MnII complexes with innocent didentate ligands: a subtle difference as shown by XRD and DFT on Mn(acac)2(bpy), European Journal of Inorganic Chemistry 2005(11): 2255-2261.
- Wijk A.A.C. van, Spaans A.P., Uzunbajakava N., Otto C., Groot H.J.M. de, Lugtenburg J. & Buda F. (2005), Spectroscopy and quantum chemical modelling reveal a predominant contribution of excitonic interactions to the bathochromatic shift in alpha-crustacyanin, the blue carotenoprotein in the carapace of the lobster Homarus gammarus, Journal of the American Chemical Society 127(5): 1438-1445.
- Filippi C. & Buda F. (2005), Response to a "Comment on excitations in photo-active molecules from quantum Monte Carlo", The Journal of Chemical Physics 122(8): 087102.
- Gammeren A.J. van, Buda F., Hulsbergen F.B., Kiihne S., Hollander J.G., Egorova-Zachernyuk T.A., Fraser N.J., Cogdell R.J. & Groot H.J.M. de (2005), Selective chemical shift assignment of B800 and B850 bacteriochlorophylls in uniformly [C-13,N-15]-labeled light-harvesting complexes by solid-state NMR spectroscopy at ultra-high magnetic field, Journal of the American Chemical Society 127(9): 3213-3219.
- Rodziewicz P., Melikova S.M., Rutkowski K.S. & Buda F. (2005), Car-Parrinello molecular dynamics study of a blue-shifted intermolecular weak-hydrogen-bond system, ChemPhysChem 6(9): 1719-1724.
- Karawajczyk A. & Buda F. (2005), The metal bonding domain of the antitumor drug Fe(II)-bleomycin: a DFT investigation, Journal of Biological Inorganic Chemistry 10(1): 33-40.
- Schautz F., Buda F. & Filippi C. (2004), Excitations in photoactive molecules from quantum Monte Carlo, The Journal of Chemical Physics 121(12): 5836.
- Touw S.I.E., Groot H.J.M. de & Buda F. (2004), DFT calculations of the H-1 chemical shifts and C-13 chemical shift tensors of retinal isomers, Journal of Molecular Structure: Theochem 711(1-3): 141-147.
- Ensing B., Buda F., Gribnau M.C.M. & Baerends E.J. (2004), Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and Car-Parrinello molecular dynamics study, Journal of the American Chemical Society 126(13): 4355-4365.
- Touw S.I.E., Groot H.J.M. de & Buda F. (2004), Ab initio modeling of the spatial, electronic, and vibrational structure of Schiff base models for visual photoreceptors, Journal of Physical Chemistry B 108(35): 13560-13572.
- Premvardhan L.L., Buda F., Horst M.A. van der, Luhrs D.C., Hellingwerf K.J. & Grondelle R. van (2004), Impact of photon absorption on the electronic properties of p-coumaric acid derivatives of the photoactive yellow protein chromophore, Journal of Physical Chemistry B 108(16): 5138-5148.
- Buda F., Ensing B., Gribnau M.C.M. & Baerends E.J. (2003), O-2 evolution in the Fenton reaction, Chemistry: a European Journal 9(14): 3436-3444.
- Ensing B., Buda F. & Baerends E.J. (2003), Fenton-like chemistry in water: oxidation catalysis by Fe(III) and H2O2, The Journal of Physical Chemistry A 107(30): 5722-5731.
- Bonapasta A.A., Buda F., Colombet P.C. & Guerrini G. (2002), Cross-linking of poly(vinyl alcohol) chains by CA ions in macro-defect-free cements, Chemistry of Materials 14(3): 1016-1022.
- Bonapasta A.A. & Buda F. (2002), Binding and Migration Paths of Au Adatoms on the GaAs (001) Surface, Physical Review B 65(4): 045308.
- Bonapasta A.A., Scavia G. & Buda F. (2002), Clustring Effects in a Low Coverage Deposition on the GaAs (001)-Beta 2(2x4)Surface: An STM-UHV and Theoretical Study, Surface Science 520(1-2): 53-64.
- Ensing B., Buda F., Blochl P.E. & Baerends E.J. (2002), A Car-Parinello Study of the Formation of Oxidizing Intermediates from the Fenton's Reagent in Aqueous Solution, Physical Chemistry Chemical Physics 4(4): 3619-3627.
- Buda F., Touw S.I.E. & Groot H.J.M. de (2001), An ab-initio molecular dynamics modeling of the primary photochemical event in vision. In: Kiihne S.R. & Groot H.J.M. (red.), Perspectives on Solid State NMR in Biology. Focus on Structural Biology nr. 1. Dordrecht: Springer. 111-122.
- Tozzini V., Buda F. & Fasolino A. (2001), Fullerene-like III-V clusters: a density functional theory prediction, Journal of Physical Chemistry B 105(50): 12477-12480.
- La Penna G., Buda F., Bifone A. & Groot H.J.M. de (1998), The transition state in the isomerization of rhodopsin, Chemical Physics Letters 294(6): 447-453.
- Bifone A., Groot H.J.M. de & Buda F. (1997), Energy storage in the primary photoproduct of vision, Journal of Physical Chemistry B 101(15): 2954-2958.
- Bifone A., Groot H.J.M. de & Buda F. (1996), Ab initio molecular dynamics of retinals, Chemical Physics Letters 248(3-4): 165-172.
- Buda F., Groot H.J.M. de & Bifone A. (1996), Charge localization and dynamics in rhodopsin, Physical Review Letters 77(21): 4474-4477.