M. Jirasek, A. Sharma, J.R Bame, S.H.M. Mehr, N. Bell, S.M. Marshall, C. Mathis, A. MacLeod, G.J.T. Cooper, M. Swart, R. Mollfulleda, L. Cronin "Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy." ACS Central Science (2024): -. C.M. de Roo, A.S. Sardjan, R. Postmus, M. Swart, R. Hage, W.R. Browne "Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation." ChemCatChem (2024): -. A. Puri, A. McAninch, S. Shu, K. Rajabimoghadam, M.A. Siegler, M. Swart, I. Garcia-Bosch "Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions." Inorganica Chimica Acta 561 (2024): art.núm.121844-. B. Chandra, F. Ahsan, Y. Sheng, M. Swart, L. Que, Jr. "'A Tale of Two Topological Isomers: Uptuning [FeIV(O)(Me4cyclam)]2+ for Olefin Epoxidation'." Proceedings of the National Academy of Sciences (PNAS) (2024): -. A. Inchausti, R. Mollfulleda, M. Swart, J. Perles, S. Herrero, V.G. Baonza, M. Taravillo, A. Lobato "'Torsion effects beyond the δ bond and the role of π metal-ligand interactions'." Advanced Science (2024): -. R. Kumar, F. Ahsan, A. Awasthi, M. Swart, A. Draksharapu "Generation of Ru(III)-hypochlorite with resemblance to heme dependent haloperoxidase enzyme." Dalton Transactions 52 (2023): 12552-12559. E. Jaimes-Romano, H. Valdés, S. Hernández-Ortega, R. Mollfulleda, M. Swart, D. Morales-Morales "C-S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]." Journal of Catalysis 426 (2023): 247-256. F. Martins, M. Swart "Electronic properties and redox chemistry of N confused metalloporphyrins." Journal of Porphyrins and Phthalocyanines 27 (2023): 1320-1329. Díaz-Cervantes, E.; Robles, J.; Solà, M.; Swart, M. "The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models." Physical Chemistry Chemical Physics 25 (2023): 8043-8049. M. Bhadra, T. Albert, A. Franke, V. Josef, I. Ivanović-Burmazović, M. Swart, P. Moënne-Loccoz, K. Karlin "Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono and Dinitrosyl Species en route to a Cupric Hyponitrite Intermediate." Journal of the American Chemical Society 145 (2023): 2230-2242. T. Wu; K. Rajabimoghadam; A. Puri; D.D. Hebert; Y.L. Qiu; S. Eichelberger; M.A. Siegler; M. Swart; M.P. Hendrich; I. Garcia-Bosch "A 4H+ /4e- Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex." Journal of the American Chemical Society 144 (2022): 16905-16915. C. Souilah; S.A.V. Jannuzzi; D. Demirbas; S. Ivlev; M. Swart; S. DeBeer; A. Casitas "Synthesis of Fe(III) and Fe(IV) Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano-Transfer One-Electron Oxidants." Angewandte Chemie International Edition 61 (2022): e202201699-. A. Brinkmeier; K.E. Dalle; L. D'Amore; R.A. Schulz; S. Dechert; S. Demeshko; M. Swart; F. Meyer "Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions." Journal of the American Chemical Society 143 (2021): 17751-17760. K. Warm; I. Monte Pérez; U. Kuhlmann; P. Hildebrandt; E. Farquhar; M. Swart; K. Ray "Stable, but still reactive - investigations on the effects of Lewis acid binding on copper nitrene intermediates." Zeitschrift für Anorganische und Allgemeine Chemie 647 (2021): 1495-1502. K. Warm, A. Paskin, U. Kuhlmann, E. Bill, M. Swart, M. Haumann, H. Dau, P. Hildebrandt and K. Ray "A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C-H bond Oxidation Reactions." Angewandte Chemie International Edition (2021): -. P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T.A. Hamlin, and F.M. Bickelhaupt "A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition." Chemistry-A European Journal 26 (2020): 15538-15548. M. Swart "Bond orders in metalloporphyrins." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 139 (2020): 160-. Stasyuk, O.A.; Solà, M.; Swart, M.; Fonseca Guerra, V.; Krygowski, T. M.; Szatylowicz, H. "Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs." ChemPhysChem 21 (2020): 2112-2126. L. D'Amore, L. Belpassi, J.E.M.N. Klein and M. Swart "Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios." Chemical Communications 56 (2020): 12146-12149. M. Swart "Dealing with spin states in computational organometallic catalysis." Topics In Organometallic Chemistry 67 (2020): 191-226. E. Apra, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J.L. Anchell, V. Anisimov, F. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K "NWChem: Past, Present, and Future." Journal of Chemical Physics 152 (2020): 184102-. D. Kass, T. Corona, K. Warm, B. Braun-Cula, U. Kuhlmann, E. Bill, S. Mebs, M. Swart, H. Dau, M. Haumann, P. Hildebrandt, and K. Ray "Stoichiometric formation of an oxoiron(IV) complex by a soluble methane monooxygenase type activation of O2 at an iron(II)-cyclam centre." Journal of the American Chemical Society 142 (2020): 5924-5928. S. Banerjee, A. Draksharapu, P.M. Crossland, R. Fan, Y. Guo, M. Swart; L. Que, Jr. "Sc3+-promoted O-O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core." Journal of the American Chemical Society 142 (2020): 4285-4297. M. Bortoli, M. Bruschi, M. Swart and L. Orian "Sequential oxidations of phenylchalcogenides by H2O2: insights in the redox behavior of selenium from a DFT analysis." New Journal of Chemistry 44 (2020): 6724-6731. A. C. Castro; A. Romero; S. Osuna; K. N. Houk; M. Swart "Computational NMR spectra of o-benzyne and stable guests and their hemicarceplexes." Chemistry-A European Journal 26 (2020): 2626-2634. F. Vlahovic, M. Gruden, S. Stepanovic, M. Swart "Density functional approximations for consistent spin and oxidation states of oxoiron complexes." International Journal of Quantum Chemistry 120 (2020): e26121-. J.D. Steen, S. Stepanovic, M. Parvizian, J.W. de Boer, R. Hage, J. Chen, M. Swart, M. Gruden, W.R. Browne "Lewis vs Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation." Inorganic Chemistry 58 (2019): 14924-14930. A.C. Castro; H. Fliegl; M. Cascella; T. Helgaker; M. Repisky; S. Komorovsky; M.A. Medrano; A. Gomez Quiroga; M. Swart "Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations." Dalton Transactions 48 (2019): 8076-8083. S. Stepanovic, M. Zlatar, M. Swart, M. Gruden "The irony of manganocene - an interplay between the Jahn-Teller effect and close lying electronic and spin states." Journal of Chemical Information and Modeling 59 (2019): 1806-1810. R. Trammell, L. D'Amore, A. Cordova, P. Polunin, N. Xie, M.A. Siegler, P. Belanzoni, M. Swart, I. Garcia-Bosch "Directed Hydroxylation of sp2 and sp3 C-H Bonds Using Stoichiometric Amounts of Cu and H2O2." Inorganic Chemistry 58 (2019): 7584-7592. X. Engelmann, D.D. Malik, T. Corona, K. Warm, E.R. Farquhar, M. Swart, W. Nam, K. Ray "Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide." Angewandte Chemie International Edition 58 (2019): 4012-4016. K. Rajabimoghadam, Y. Darwish, U. Bashir, D. Pitman, S. Eichelberger, M. Siegler, M. Swart, I. Garcia-Bosch "Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups." Journal of the American Chemical Society 140 (2018): 16625-16634. J. Chen; A. Draksharapu; D. Angelone; D. Unjaroen; S.K. Padamati; R. Hage; M. Swart; C. Duboc; W.R. Browne "H2O2 Oxidation by FeIII-OOH Intermediates and its Impact on Catalytic Efficiency." ACS Catalysis 8 (2018): 9665-9674. F. Vlahovic; M. Gruden; M. Swart "Rotating iron and titanium sandwich complexes." Chemistry-A European Journal 24 (2018): 5070-5073. D.F. Dourado; M. Swart; A.T. Pires Carvalho "Why the flavin dinucleotide cofactor needs to be covalently linked to Complex II of the electron transport chain for conversion of FADH2 to FAD." Chemistry-A European Journal 24 (2018): 5246-5252. M.L. Merlini; G.J.P. Britovsek; M. Swart; P. Belanzoni "Understanding the catalase-like activity of a bio-inspired manganese(II) complex with a pentadentate NSNSN ligand framework. A computational insight into the mechanism." ACS Catalysis 8 (2018): 2944-2958. P. Pirovano; A.R. Berry; M. Swart; A.R. McDonald "Indirect evidence for a NiIII-oxyl oxidant in the reaction of a NiII complex with peracid." Dalton Transactions 47 (2018): 246-250. I. Monte Pérez; X. Engelmann; Y-M. Lee; M. Yoo; K. Elumalai; E.R. Farquhar; E. Bill; J. England; W. Nam; M. Swart; K. Ray "A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand." Angewandte Chemie International Edition 56 (2017): 14384-14388. S. Stepanovic; D. Angelone; M. Gruden; M. Swart "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2." Organic and Biomolecular Chemistry 15 (2017): 7860-7868. Padamati, Sandeep K.; Angelone, Davide; Draksharapu, Apparao; Primi, Gloria; Martin, David J.; Tromp, Moniek; Swart, Marcel; Browne, Wesley R. "Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex." Journal of the American Chemical Society 139 (2017): 8718-8724. A.C Castro; M. Swart; C. Fonseca Guerra "Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs." Physical Chemistry Chemical Physics 19 (2017): 13496-13502. Unjaroen, Duenpen; Swart, Marcel; Browne, Wesley R. "Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-Innocent Phenolato Ligands." Inorganic Chemistry 56 (2017): 470-479. Swart, M.; Gruden, M. "Spinning around in transition-metal chemistry." Accounts of Chemical Research 49 (2016): 2690-2697. Pirovano, Paolo; Farquhar, Erik R.; Swart, Marcel; McDonald, Aidan R "Tuning the reactivity of terminal nickel(III)-oxygen adducts for C-H bond activation." Journal of the American Chemical Society 138 (2016): 14362-14370. E.A. Hill, A.C. Weitz, E. Onderko, A. Romero-Rivera, Y. Guo, M. Swart, E.L. Bominaar, M.T. Green, M.P. Hendrich, D.C. Lacy, A.S. Borovik "Reactivity of an FeIV-Oxo Complex with Protons and Oxidants." Journal of the American Chemical Society 138 (2016): 13143-13146. J. Adhikary, A. Chakraborty, S. Dasgupta, S.K. Chattopadhyay, R. Kruszynski, A. Trzesowska-Kruszynska, S. Stepanovic, M. Gruden-Pavlovic, M. Swart, D. Das "Unique mononuclear MnII complexes of end-off compartmental Schiff base ligand: experimental and theoretical study on their bio-relevant catalytic promiscuity." Dalton Transactions 45 (2016): 12409-12422. M. Gruden; S. Stepanovic; M. Swart "Spin state relaxation of iron complexes: The case for OPBE and S12g." Journal of the Serbian Chemical Society 80 (2015): 1399-1410. B. Cobeljic; A. Pevec; S. Stepanovic; V. Spasojevic; M. Milenkovic; I. Turel; M. Swart; M. Gruden-Pavlovic; K. Adaila; K. Andelkovic "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde." Polyhedron 89 (2015): 271-279. P. Pirovano; E. Farquhar; M. Swart; A.J. Fitzpatrick; G.G. Morgan; A.R. McDonald "Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct." Chemistry-A European Journal 21 (2015): 3785-3790. M. Swart; P.Th. van Duijnen "Rapid determination of polarizability exaltation in fullerene-based nanostructures." Journal of materials chemistry. C 3 (2015): 23-25. K. Adaila; M. Milenkovic; A. Bacchi; G. Cantoni; M. Swart; M. Gruden-Pavlovic; M. Milenkovic; B. Cobeljic; T. Todorovi; K. Andelkovic "Synthesis, characterization, DFT calculations and antimicrobial activity of Pd(II) and Co(III) complexes with condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent." Journal of Coordination Chemistry 67 (2014): 3633-3648. Y. Horbatenko; J.P. Perez; P. Hernández; M. Swart; M. Solà "Mechanism of the Hydrolysis of Propylene Oxide to 1,2-Propanediol over ZSM-5 Zeolite." Journal of Physical Chemistry C 118 (2014): 21952-21962. M. Milenkovic; A. Pevec; I. Turel; M. Vujcic; M. Milenkovic; K. Jovanovic; N. Gligorijevic; S. Radulovic; M. Swart; M. Gruden-Pavlovic; B. Cobeljic; K. Andelkovic "Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalogenides. Part II." European Journal of Medicinal Chemistry 87 (2014): 284-297. P. Chakraborty, J. Adhikary, S. Samanta, D. Escudero, A.C. Castro, M. Swart, S. Ghosh, A. Bauza, A. Frontera, E. Zangrando, D. Das "A Combined Experimental and Theoretical Investigation on Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Property of Zinc(II) Complexes." Crystal Growth and Design 14 (2014): 4111-4123. J. Poater; M. Swart; F.M. Bickelhaupt; C. Fonseca Guerra "B-DNA Structure and Stability: The Role of Hydrogen Bonding, π-π Stacking Interactions, Twist-Angle, and Solvation." Organic and Biomolecular Chemistry 12 (2014): 4691-4700. Castro, A. C.; Osorio, E.; Cabellos, J. L.; Cerpa, E.; Matito, E.; Solà, M.; Swart, M.; Merino, G. "Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches." Chemistry-A European Journal 20 (2014): 4583-4590. M. Gruden-Pavlovic; S. Stepanovic; M. Peric; M. Güell; M. Swart "Density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals." Physical Chemistry Chemical Physics 16 (2014): 14514-14522. N. Gorczak; M. Swart; F.C. Grozema "Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces." Journal of materials chemistry. C 2 (2014): 3467-3475. A.T.P. Carvalho; M. Swart "Electronic structure investigation and parameterization of biologically relevant iron-sulfur clusters." Journal of Chemical Information and Modeling 54 (2014): 613-620. Orian, L.; Swart, M.; Bickelhaupt, F.M. "Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization." ChemPhysChem 15 (2014): 219-228. S. Stepanovic; L. Andjelkovic; M. Zlatar; K. Andjelkovic; M. Gruden-Pavlovic; M. Swart "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study." Inorganic Chemistry 52 (2013): 13415-13423. Garcia-Borràs, M.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. "A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes." Chemistry-A European Journal 19 (2013): 14931-14940. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes." Angewandte Chemie International Edition 52 (2013): 9275-9278. M. Swart; F.M. Bickelhaupt "Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H- + CH4 &12. CH4 + H-." Molecules 18 (2013): 7726-7738. M. Swart "A new family of hybrid density functionals." Chemical Physics Letters 580 (2013): 166-171. M. Swart "A change in oxidation state of iron: scandium is not innocent." Chemical Communications 49 (2013): 6650-6652. M.P. Johansson; M. Swart "Intramolecular Halogen-Halogen Bonds." Physical Chemistry Chemical Physics 15 (2013): 11543-11553. Cristina García-Simón; Marc Garcia-Borràs; Laura Gómez; Isaac Garcia-Bosch; Silvia Osuna; Marcel Swart; Josep M. Luis; Concepcio Rovira; Manuel Almeida; Inhar Imaz; Daniel Maspoch; Miquel Costas; Xavi Ribas "Self-assembled tetragonal prismatic molecular cage highly selective for anionic π-guests." Chemistry-A European Journal 19 (2013): 1445-1456. B. Cobeljic; A. Pevec; I. Turel; M. Swart; D. Mitic; M. Milenkovic; I. Markovic; M. Jovanovic; D. Sladic; M. Jeremic; K. Andelkovic "Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide." Inorganica Chimica Acta 404 (2013): 5-12. Ll. Armangué; M. Solà; M. Swart "Nuclear magnetic resonance shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation?." Molecular Physics 111 (2013): 1332-1344. M. Zlatar; M. Gruden-Pavlovic; M. Güell; M. Swart "Computational study of the spin-state energies and UV-VIS spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations." Physical Chemistry Chemical Physics 15 (2013): 6631-6639. Garcia-Borràs, M.; Luis, J. M.; Swart, M.; Solà, M. "Diels-Alder and Retro-Diels-Alder Cycloaddition of (1,2,3,4,5-Pentamethyl)Cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability." Chemistry-A European Journal 19 (2013): 4468-4479. M. Swart "Spin states of (bio)inorganic systems: successes and pitfalls." International Journal of Quantum Chemistry 113 (2013): 2-7. M. Swart; S. Osuna; M. Garcia-Borràs; J.M. Luis; M. Solà "Regioselectividad en fullerenos, una visión computacional." Anales de Quimica International Edition 109 (2013): 11-19. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Solà, M. "Electrochemical control of the regioselectivity in the exohedral functionalization of C60. The role of aromaticity." Chemical Communications 49 (2013): 1220-1222. Díaz, E.; Robles, J.; Swart, M.; Poater, J.; Solà, M. "Unraveling the origin of the relative stabilities of group 14 M2N22+ (M, N = C, Si, and Ge) isomer clusters." Journal of Physical Chemistry A 117 (2013): 10462-10469. Garcia-Borràs, M.; Osuna, S.; Swart, M.; Luis, J. M.; Echegoyen, L.; Solà, M. "Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts." Chemical Communications 49 (2013): 8767-8769. J. Poater; M. Swart; C. Fonseca Guerra; F.M. Bickelhaupt "Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs." Computational and Theoretical Chemistry 998 (2012): 57-63. M. Swart; M.P. Johansson "Density Functional Study on UV-Vis Spectra of Copper-Protein Active Sites: the Effect of Mutations." Chemistry & Biodiversity 9 (2012): 1728-1738. A.C. Castro; M.P. Johansson; G. Merino; M. Swart "Chemical bonding in supermolecular flowers." Physical Chemistry Chemical Physics 14 (2012): 14905-14910. J.M. Fonville; M. Swart; Z. Vokacova; V. Sychrovsky; J.E. Sponer; J. Sponer; C.W. Hilbers; F.M. Bickelhaupt; S.S. Wijmenga "Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment." Chemistry-A European Journal 18 (2012): 12372-12387. A. Domingo; A. Rodríguez-Fortea; M. Swart; C. de Graaf; R. Broer "Ab-initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field." Physical Review B 85 (2012): 155143-. Osuna, S.; Valencia, R.; Rodríguez-Fortea, A.; Swart, M.; Solà, M.; Poblet, J. M. "Full Exploration of the Diels-Alder Cycloadditions on Metallofullerenes M3N@C80 (M = Sc, Lu, Gd): The D5h vs. Ih Isomer and the Influence of the Metal Cluster.." Chemistry-A European Journal 18 (2012): 8944-8956. Osuna, S.; Rodríguez-Fortea, A.; Poblet, J. M.; Solà, M.; Swart, M. "Product Formation in the Prato Reaction on Sc3N@D5h-C80: Preference for [5,6]-Bonds, and not Pyracylenic Bonds." Chemical Communications 48 (2012): 2486-2488. Garcia-Borràs, M.; Romero-Rivera, A.; Osuna, S.; Luis, J. M.; Swart, M.; Solà, M. "The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes." Journal of Chemical Theory and Computation 8 (2012): 1671-1683. Poater, J.; Swart, M.; Solà, M. "An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions." Journal of the Mexican Chemical Society 56 (2012): 311-315. Garcia-Borràs, M.; Osuna, S.; Luis, J.M; Swart, M.; Solà, M. "The Exohedral DielsAlder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity." Chemistry-A European Journal 18 (2012): 7141-7154. Swart, M.; Duijnen, P.Th. van "Atomic radii in molecules for use in a polarizable force field." International Journal of Quantum Chemistry 111 (2011): 1763-1772. Swart, M.; Solà, M.; Bickelhaupt, F.M. "Inter- and intramolecular dispersion interactions." Journal of Computational Chemistry 32 (2011): 1117-1127. Osuna, S.; Swart,M.; Solà, M. "Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes." Journal of Physical Chemistry A 115 (2011): 3491-3496. Johansson, M.P.; Swart, M. "Subtle effects control the polymerisation mechanism in α-diimine iron catalysts." Dalton Transactions 40 (2011): 8419-8428. Swart,M.; Güell, M.; Solà, M. "A multi-scale approach to spin crossover in Fe(II) compounds." Physical Chemistry Chemical Physics 13 (2011): 10449-10456. Poater, J.; Swart, M.; Fonseca Guerra, C.; Bickelhaupt, F.M. "Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects." Chemical Communications 47 (2011): 7326-7328. Osuna, S.; Swart, M.; Solà, M. "The reactivity of endohedral fullerenes. What can be learnt from computational studies?." Physical Chemistry Chemical Physics 13 (2011): 3585-3603. Armangué, L.; Solà, M.; Swart, M. "Nuclear shieldings with the SSB-D functional." Journal of Physical Chemistry A 115 (2011): 1250-1256. Roura, E.; Humphrey, B.; Klasing, K.; Swart, M. "Is the pig a good umami sensing model for humans? A comparative taste receptor study." Flavour and Fragrance Journal 26 (2011): 282-285. Swart, M.; Güell, J.Mª.; Luis, J.M.; Solà, M. "Spin-State Corrected Gaussian-Type Orbital Basis Sets." Journal of Physical Chemistry A 114 (2010): 7191-7197. P.Th. van Duijnen; M. Swart "On the 'Atomic' Polarizabilities in Small Si_n Clusters and the dielectric constant of 'bulk' silicon." Journal of Physical Chemistry C 114 (2010): 20547-20555. Fonseca, C.; van der Wijst, T.; Poater, J.; Swart, M.; Bickelhaupt, F.M. "Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior ." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 125 (2010): 245-252. Swart, M.; Solà, M.; Bickelhaupt, F.M. "Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy." Journal of Chemical Theory and Computation 6 (2010): 3145-3152. Osuna, S.; Swart, M.; Solà, M. "On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation." Chemistry-A European Journal 16 (2010): 3207-3214. Johansson, M.P.; Swart, M. "Magnetizabilities at self-interaction corrected density functional theory level." Journal of Chemical Theory and Computation 6 (2010): 3302-3311. Swart, M. "The minimum polarizability principle for spin states." Journal of Computational Methods in Sciences and Engineering 10 (2010): 609-614. van der Wijst, T.; Lippert, B.; Swart, M.; Fonseca, C.; Bickelhaupt, F.M. "Differential stabilization of adenine quartets (A4) by anions and cations." Journal of Biological Inorganic Chemistry 15 (2010): 387-397. Güell, M.; Solà, M.; Swart, M. "Spin-states splittings of iron(II) complexes with trispyrazolyl ligands." Polyhedron 29 (2010): 84-93. van der Wijst, T.; Fonseca, C.; Swart, M.; Bickelhaupt, F.M.; Lippert, B. "A Ditopic Ion-Pair Receptors Based on Stacked Nucleobase Quartets." Angewandte Chemie International Edition 48 (2009): 3285-3287. Feixas, F.; Solà, M.; Swart, M. "Chemical Bonding and Aromaticity in Metalloporphyrins." Canadian Journal of Chemistry-Revue Canadienne de Chimie 87 (2009): 1063-1073. Swart, M.; Solà, M.; Bickelhaupt, F.M. "A New all-round density functional based on spin states and SN2 barriers." Journal of Chemical Physics 131 (2009): 94103-94103. van der Wijst, T.; Fonseca, C.; Swart, M.; Bickelhaupt, F.M.; Lippert, B. "Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes." Chemistry-A European Journal 15 (2009): 209-218. Carvalho, A.T.P.; Fernandes, P.A.; Swart, M.; van Stralen, J.N.P.; Bickelhaupt, F.M.; Ramos, M.J. "Role of the variable active site residues in the function of thioredoxin family oxidoreductases." Journal of Computational Chemistry 30 (2009): 710-724. Osuna, S.; Swart, M.; Solà, M. "Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng = He-Xe)." Chemistry-A European Journal 15 (2009): 13111-13123. Osuna, S.; Swart, M.; Baerends, E.J.; Bickelhaupt, F.M.; Solà, M. "Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation." ChemPhysChem 10 (2009): 2955-2967. Osuna, S.; Swart, M.; Solà, M. "The Diels−Alder Reaction on Endohedral Y3N@C78: The Importance of the Fullerene Strain Energy." Journal of the American Chemical Society 131 (2009): 129-139. van Bochove, M.A.; Swart, M.; Bickelhaupt, F.M. "Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus." Physical Chemistry Chemical Physics 11 (2009): 259-267. Swart, M.; Solà, M.; Bickelhaupt, M. "Switching between OPTX and PBE exchange functional." Journal of Computational Methods in Sciences and Engineering 9 (2009): 69-77. Güell, M.; Luis, J.M.; Solà, M.; Swart, M. "Importance of the basis set for the spin-state energetics of iron complexes." Journal of Physical Chemistry A 112 (2008): 6384-6391. Swart, M.; Bickelhaupt, F.M. "QUILD: Quantum-regions Interconnected by Local Descriptions." Journal of Computational Chemistry 29 (2008): 724-734. Carvalho, A.T.P.; Swart, M.; van Stralen, J.N.P.; Fernandez, P.A.; Ramos, M.J.; Bickelhaupt, F.M. "Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues." Journal of Physical Chemistry B 112 (2008): 2511-2523. Osuna, S.; Swart, M.; Campanera, J.M.; Poblet, J.M.; Solà, M. "Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation." Journal of the American Chemical Society 130 (2008): 6206-6214. Swart, M. "Accurate spin-state energies for iron complexes." Journal of Chemical Theory and Computation 4 (2008): 2057-2066. Swart, M.; Solà, M.; Bickelhaupt, F. M. "Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods ." Journal of Computational Chemistry 28 (2007): 1551-1560. Swart, M.; Rösler, E.; Bickelhaupt, F.M. "Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution." European Journal of Inorganic Chemistry 2007 (2007): 3646-3654. Swart, M.; Van der Wijst, T.; Fonseca, C.; Bickelhaupt, F.M. "Pi-pi stacking tackled with Density Functional Theory." Journal of Molecular Modeling 13 (2007): 1245-1257. Swart, M. "Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding." Inorganica Chimica Acta 360 (2007): 179-189. Remko, M.; Swart, M.; Bickelhaupt, F.M. "Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect." Journal of Physical Chemistry B 111 (2007): 2313-2321. van Bochove, M.; Swart, M.; Bickelhaupt, F.M. "Nucleophilic Substitution at Phosphorus Centers (SN2@P)." ChemPhysChem 8 (2007): 2452-2463. Van der Wijst, T.; Fonseca, C.; Swart, M.; Bickelhaupt, F.M. "Performance of various density functionals for the hydrogen bonds in DNA base pairs." Chemical Physics Letters 426 (2006): 415-421. Remko, M.; Swart, M.; Bickelhaupt, F.M. "Theoretical study of structure, pKa, lipophilicity, solubility, absorption and polar surface area of some centrally acting antihypertensives." Bioorganic and Medicinal Chemistry 14 (2006): 1715-1728. Swart, M.; Bickelhaupt, F.M. "Optimization of strong and weak coordinates." International Journal of Quantum Chemistry 106 (2006): 2536-2544. Swart, M.; Bickelhaupt, F.M. "Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation." Journal of Chemical Theory and Computation 2 (2006): 281-287. Jensen, L.; Swart, M.; Van Duijnen, P. T.; Autschbach, J. "The circular dichroism spectrum of [Co(en)3]3+ in water: A Discrete Solvent Reaction Field study." International Journal of Quantum Chemistry 106 (2006): 2479-2488. Swart, M.; Rösler, E.; Bickelhaupt, F.M. "Proton Affinities of Maingroup-Element Hydrides and Noble Gases: Trends Across the Periodic Table, Structural Effects and DFT Validation." Journal of Computational Chemistry 27 (2006): 1486-1493. Swart, M.; Van Duijnen, P.T. "DRF90: a Polarizable Force Field." Molecular Simulation 32 (2006): 471-484. Van Bochove, M.A.; Swart, M.; Bickelhaupt, F.M. "Nucleophilic substitution at phosphorus (SN2@P): Disappearance and reappearance of reaction barriers." Journal of the American Chemical Society 128 (2006): 10738-10744. Groenhof, A.R.; Swart, M.; Ehlers, A.W.; Lammertsma, K. "Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450." Journal of Physical Chemistry A 109 (2005): 3411-3417. Bosch, M.van den; Swart, M.; Snijderst, J.G.; Berendsen, H.J.C.; Mark, A.E.; Oostenbrink, C.; Gunsteren, W.F. van; Canters, G.W. "Calculation of the Redox Potential of the Protein Azurin and Some Mutants." ChemBioChem 6 (2005): 738-746. Bon, R.S.; Vliet, B. van; Sprenkels, N.E.; Schmitz, R.F.; Kanter, F.J.J. de; Stevens, C.V.; Swart, M.; Bickelhaupt, F.M.; Groen, M.B.; Orru, R.V.A. "Multicomponent Synthesis of 2-Imidazolines." Journal of Organic Chemistry 70 (2005): 3542-3553. McKee, M.L.; Swart, M. "Study of Hg22+ and Complexes of NpO2+ and UO22+ in Solution. Examples of Cation-Cation Interactions ." Inorganic Chemistry 44 (2005): 6975-6982. Jensen, L.; Swart, M.; Duijnen, P.T. van "Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model." Journal of Chemical Physics 122 (2005): 034103-. Swart, M.; Groenhof, A.R.; Ehlers, A.W.; Lammertsma, K. "Substrate binding in the active site of cytochrome P450cam." Chemical Physics Letters 403 (2005): 35-41. Grozema, F.C.; Swart, M.; Zijlstra, R.W.J.; Piet, J.J.; Siebbeles, L.D.A.; Duijnen, P.Th. van "QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9'-Bianthryl." Journal of the American Chemical Society 127 (2005): 11019-11028. Swart, M.;Fonseca, C.;Bickelhaupt, F.M. "Hydrogen Bonds of RNA Are Stronger than Those of DNA, But NMR Probes Only Presence of Methyl Substituent in Uracil/Thymine." Journal of the American Chemical Society 126 (2004): 16718-16719. Rizzuti, B;Swart, M.;Sportelli, L.;Guzzi, R. "Active site modeling in copper azurin molecular dynamics simulations." Journal of Molecular Modeling 10 (2004): 25-31. Swart, M.;Snijders, J.G.;Van Duijnen, P.Th. "Polarizabilities of amino acid residues." Journal of Computational Methods in Sciences and Engineering 4 (2004): 419-425. Swart, M.;Ehlers, A.W.;Lammertsma, K. "Performance of the OPBE exchange-correlation functional." Molecular Physics 102 (2004): 2467-2474. Swart, M.;Groenhof, A.R.;Ehlers, A.W.;Lammertsma, K. "Validation of exchange-correlation functionals for spin states of iron-complexes." Journal of Physical Chemistry A 108 (2004): 5479-5483. Van den Bosch, M.;Swart, M.;Van Gunsteren, W.F.;Canters, G.W. "Simulation of the Substrate Cavity Dynamics of Quercetinase." Journal of Molecular Biology 344 (2004): 725-738. Swart, M.;Snijders, J.G. "Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections." Theoretical Chemistry Accounts: Theory, Computation, and Modeling 110 (2003): 34-41. Remko, M.;Van Duijnen, P.Th.;Swart, M. "Theoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl and N-phenyl substituted cyclic imidazolines, oxazolines and thiazolines." Structural Chemistry 14 (2003): 271-278. Swart, M. "AddRemove: A new link model for use in QM/MM studies." International Journal of Quantum Chemistry 91 (2003): 177-183. Jensen, L.; Swart, M.;Van Duijnen, P.Th.; Snijders, J.G. "Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model." Journal of Chemical Physics 117 (2002): 3316-3320. Grozema, F.C.;Candeias, L.P.;Swart, M.; Van Duijnen, P.Th.;Wildeman, J.;Hadziioanou, G.;Siebbeles, L.D.A.;Warman, J.M. "Theoretical and experimental studies of the opto-electronic properties of positivelycharged oligo(phenylene vinylene)s. Effects of chain length and alkoxy substitution." Journal of Chemical Physics 117 (2002): 11366-11378. Jansen, T.I.C.; Swart, M.; Jensen, L; Van Duijnen, P.Th.; Snijders, J.G.; Duppen, K. "Collision effects in the nonlinear Raman response of liquid carbon disulfide." Journal of Chemical Physics 116 (2002): 3277-3285. Van Duijnen, P.Th.;Vries, A.H. de;Swart, M.;Grozema, F.C. "Polarizabilities in the Condensed Phase and the Local Fields Problem. A Direct Reaction Field formulation." Journal of Chemical Physics 117 (2002): 8442-8453. Zijlstra,R.W.J.; Grozema, F.C.; Swart,M.; Feringa, B.L.; Van Duijnen, P.Th. "Solvent induced charge separation in the excited states of symmetrical ethylene: A Direct Reaction Field study." Journal of Physical Chemistry A 105 (2001): 3583-3590. Swart, M.; Van Duijnen, P.Th.; Snijders, J.G. "A charge analysis derived from an atomic multipole expansion." Journal of Computational Chemistry 22 (2001): 79-88. F.C. Grozema, R.W.J. Zijlstra, M. Swart and P.Th. van Duijnen "On the Iodine-Benzene charge-transfer complex: Potential energy surface and transition probabilities studied at several levels of theory." International Journal of Quantum Chemistry 75 (1999): 709-723. M. Swart, P.Th. van Duijnen and J.G. Snijders "Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results." Journal of Molecular Structure-Theochem 458 (1999): 11-17. P.Th. van Duijnen, F.C. Grozema and M. Swart "Some applications of the Direct Reaction Field approach." Journal of Molecular Structure-Theochem 464 (1999): 191-198. P.Th. van Duijnen, M. Swart and F.C. Grozema "QM/MM calculation of (hyper-)polarizabilities with the Direct Reaction Field approach." ACS Symposium Series 712 (1999): 220-2321. P.Th. van Duijnen and M. Swart "Molecular and atomic polarizabilities : Thole's model Revisited." Journal of Physical Chemistry A 102 (1998): 2399-2407. A.H. de Vries, P.Th. van Duijnen, R.W.J. Zijlstra and M. Swart "Thole's interacting polarizability model in computational chemistry practice." Journal of Electron Spectroscopy and Related Phenomena 86 (1997): 49-56.
T. Hamlin; M. Swart; F.M. Bickelhaupt "Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent." ChemPhysChem 19 (2018): 1315-1330. M. Garcia-Borràs; S. Osuna; J.M. Luis; M. Swart; M. Solà "The role of aromaticity in the molecular structure and reactivity of (endohedral metallo)fullerenes." Chemical Society Reviews 43 (2014): 5089-5105.