Marcel Swart, PhD - Publications

Affiliations: 
Institut de Química Computacional i Catàlisi & Dept. de Química ICREA Research Professor @ Universitat de Girona 
Area:
Theoretical Bio(Inorganic) Chemistry
Website:
http://www.marcelswart.eu

150 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Ray K, Warm K, Paskin A, Kuhlmann U, Bill E, Swart M, Haumann M, Dau H, Hildebrandt P. A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C-H bond Oxidation Reactions. Angewandte Chemie (International Ed. in English). PMID 33348460 DOI: 10.1002/anie.202015896  1
2020 D'Amore L, Belpassi L, Klein JEMN, Swart M. Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios. Chemical Communications (Cambridge, England). PMID 32910113 DOI: 10.1039/D0Cc04995F  0.4
2020 Vermeeren P, Hansen T, Jansen P, Swart M, Hamlin TA, Bickelhaupt FM. A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32866336 DOI: 10.1002/Chem.202003831  1
2020 Stasyuk OA, Solà M, Swart M, Fonseca Guerra C, Krygowski TM, Szatylowicz H. Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32643813 DOI: 10.1002/Cphc.202000434  1
2020 Kass D, Corona T, Warm K, Braun-Cula B, Kuhlmann U, Bill E, Mebs S, Swart M, Dau H, Haumann M, Hildebrandt P, Ray K. Stoichiometric formation of an oxoiron(IV) complex by a soluble methane monooxygenase type activation of O at an iron(II)-cyclam centre. Journal of the American Chemical Society. PMID 32168447 DOI: 10.1021/Jacs.9B13756  1
2020 Banerjee S, Draksharapu A, Crossland P, Fan R, Guo Y, Swart M, Que L. 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. PMID 32017545 DOI: 10.1021/Jacs.9B12081  1
2019 Castro A, Romero-Rivera A, Osuna S, Houk KN, Swart M. COMPUTATIONAL NMR SPECTRA OF o-BENZYNE AND STABLE GUESTS AND THEIR HEMICARCEPLEXES. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31765503 DOI: 10.1002/Chem.201904756  1
2019 Steen JD, Stepanovic S, Parvizian M, de Boer JW, Hage R, Chen J, Swart M, Gruden M, Browne WR. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. Inorganic Chemistry. PMID 31625380 DOI: 10.1021/Acs.Inorgchem.9B02737  1
2019 Trammell R, D'Amore L, Cordova A, Polunin P, Xie N, Siegler MA, Belanzoni P, Swart M, Garcia-Bosch I. Directed Hydroxylation of sp and sp C-H Bonds Using Stoichiometric Amounts of Cu and HO. Inorganic Chemistry. PMID 31084018 DOI: 10.1021/Acs.Inorgchem.9B00901  1
2019 Castro AC, Fliegl H, Cascella M, Helgaker T, Repisky M, Komorovsky S, Medrano MÁ, Quiroga AG, Swart M. Four-component relativistic P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations. Dalton Transactions (Cambridge, England : 2003). PMID 30916692 DOI: 10.1039/C9Dt00570F  1
2019 Engelmann X, Malik DD, Corona T, Warm K, Farquhar ER, Swart M, Nam W, Ray K. Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide. Angewandte Chemie (International Ed. in English). PMID 30663826 DOI: 10.1002/Anie.201812758  1
2019 Stepanovic S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene - An Interplay Between the Jahn-Teller Effect and Close Lying Electronic and Spin States. Journal of Chemical Information and Modeling. PMID 30658036 DOI: 10.1021/Acs.Jcim.8B00870  1
2018 Rajabimoghadam K, Darwish Y, Bashir U, Pitman D, Eichelberger S, Siegler MA, Swart M, Garcia-Bosch I. Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups. Journal of the American Chemical Society. PMID 30400740 DOI: 10.1021/Jacs.8B08748  0.16
2018 Chen J, Draksharapu A, Angelone D, Unjaroen D, Padamati SK, Hage R, Swart M, Duboc C, Browne WR. HO Oxidation by Fe-OOH Intermediates and Its Effect on Catalytic Efficiency. Acs Catalysis. 8: 9665-9674. PMID 30319886 DOI: 10.1021/Acscatal.8B02326  1
2018 Hamlin TA, Swart M, Bickelhaupt FM. Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29542853 DOI: 10.1002/Cphc.201701363  1
2017 Pirovano P, Berry AR, Swart M, McDonald AR. Indirect evidence for a NiIII-oxyl oxidant in the reaction of a NiII complex with peracid. Dalton Transactions (Cambridge, England : 2003). 47: 246-250. PMID 29211082 DOI: 10.1039/C7Dt03316H  1
2017 Vlahovic F, Gruden M, Swart M. Rotating iron and titanium sandwich complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29144564 DOI: 10.1002/Chem.201704829  1
2017 Dourado DFAR, Swart M, Pires Carvalho AT. 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 (Weinheim An Der Bergstrasse, Germany). PMID 29124817 DOI: 10.1002/Chem.201704622  0.01
2017 Ray K, Swart M, Nam W, England J, Bill E, R Farquhar E, Yoo M, Elumalai K, Lee YM, Engelmann X, Monte Pérez I. A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand. Angewandte Chemie (International Ed. in English). PMID 28945949 DOI: 10.1002/Anie.201707872  1
2017 Padamati SK, Angelone D, Draksharapu A, Primi G, Martin DJ, Tromp M, Swart M, Browne WR. Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex. Journal of the American Chemical Society. PMID 28581745 DOI: 10.1021/Jacs.7B04158  1
2017 Castro AC, Swart M, Guerra CF. The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs. Physical Chemistry Chemical Physics : Pccp. PMID 28492643 DOI: 10.1039/C7Cp00397H  1
2016 Swart M, Gruden M. Spinning around in Transition-Metal Chemistry. Accounts of Chemical Research. 49: 2690-2697. PMID 27993008 DOI: 10.1021/Acs.Accounts.6B00271  1
2016 Unjaroen D, Swart M, Browne WR. Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-innocent Phenolato Ligands. Inorganic Chemistry. PMID 27935682 DOI: 10.1021/Acs.Inorgchem.6B02378  1
2016 Pirovano P, Farquhar ER, Swart M, McDonald AR. Tuning the reactivity of terminal nickel(III)-oxygen adducts for C-H bond activation. Journal of the American Chemical Society. PMID 27739688 DOI: 10.1021/Jacs.6B08406  1
2016 Hill EA, Weitz AC, Onderko E, Romero-Rivera A, Guo Y, Swart M, Bominaar EL, Green MT, Hendrich MP, Lacy DC, Borovik AS. Reactivity of an Fe(IV)-Oxo Complex with Protons and Oxidants. Journal of the American Chemical Society. PMID 27647293 DOI: 10.1021/Jacs.6B07633  1
2016 Adhikary J, Chakraborty A, Dasgupta S, Chattopadhyay SK, Kruszynski R, Trzesowska-Kruszynska A, Stepanović S, Gruden-Pavlović M, Swart M, Das D. Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity. Dalton Transactions (Cambridge, England : 2003). PMID 27430642 DOI: 10.1039/C6Dt00625F  1
2015 Carvalho AT, Swart M. Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. Journal of Chemical Information and Modeling. 55: 1508. PMID 26126646 DOI: 10.1021/Acs.Jcim.5B00390  0.96
2015 Pirovano P, Farquhar ER, Swart M, Fitzpatrick AJ, Morgan GG, McDonald AR. Characterization and reactivity of a terminal nickel(III)-oxygen adduct. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 3785-90. PMID 25612563 DOI: 10.1002/Chem.201406485  1
2015 Gruden M, Stepanovic S, Swart M. Spin state relaxation of iron complexes: The case for OPBE and S12g Journal of the Serbian Chemical Society. 80: 1399-1410. DOI: 10.2298/Jsc150611068G  1
2015 Swart M, Van Duijnen PT. Rapid determination of polarizability exaltation in fullerene-based nanostructures Journal of Materials Chemistry C. 3: 23-25. DOI: 10.1039/C4Tc02060J  1
2015 Carvalho ATP, Swart M. Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters Journal of Chemical Information and Modeling. 55: 1508. DOI: 10.1021/acs.jcim.5b00390  1
2015 ?obelji? B, Pevec A, Stepanovi? S, Spasojevi? V, Milenkovi? M, Turel I, Swart M, Gruden-Pavlovi? M, Adaila K, Anelkovi? K. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde Polyhedron. 89: 260-270. DOI: 10.1016/J.Poly.2015.01.024  1
2015 Pirovano P, Farquhar ER, Swart M, Fitzpatrick AJ, Morgan GG, McDonald AR. Characterization and reactivity of a terminal nickel(III)-oxygen adduct Chemistry - a European Journal. 21: 3785-3790. DOI: 10.1002/chem.201406485  1
2015 Daul C, Zlatar M, Gruden-PavloviC M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 7-34. DOI: 10.1002/9781118898277.ch2  1
2015 Costas M, Swart M. Summary and Outlook Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 435-437. DOI: 10.1002/9781118898277.ch17  1
2015 Swart M, Costas M. General Introduction to Spin States Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 1-5. DOI: 10.1002/9781118898277.ch1  1
2015 Harvey JN. Foreword Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. xxi. DOI: 10.1002/9781118898277  0.01
2014 Milenkovic M, Pevec A, Turel I, Vujcic M, Jovanovic K, Gligorijevic N, Radulovic S, Swart M, Gruden-Pavlovic M, Adaila K, Cobeljic B, AnCelkovic K. Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II European Journal of Medicinal Chemistry. 87: 284-297. PMID 25262049 DOI: 10.1016/J.Ejmech.2014.06.079  1
2014 Poater J, Swart M, Bickelhaupt FM, Fonseca Guerra C. B-DNA structure and stability: the role of hydrogen bonding, π-π stacking interactions, twist-angle, and solvation. Organic & Biomolecular Chemistry. 12: 4691-700. PMID 24871817 DOI: 10.1039/C4Ob00427B  1
2014 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes. Chemical Society Reviews. 43: 5089-105. PMID 24831453 DOI: 10.1039/C4Cs00040D  1
2014 Castro AC, Osorio E, Cabellos JL, Cerpa E, Matito E, Solà M, Swart M, Merino G. Exploring the potential energy surface of E₂P₄ clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 4583-90. PMID 24700524 DOI: 10.1002/Chem.201304685  1
2014 Gruden-Pavlović M, Stepanović S, Perić M, Güell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. Physical Chemistry Chemical Physics : Pccp. 16: 14514-22. PMID 24647963 DOI: 10.1039/C3Cp55488K  1
2014 Carvalho ATP, Swart M. Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters Journal of Chemical Information and Modeling. 54: 613-620. PMID 24460186 DOI: 10.1021/Ci400718M  1
2014 Orian L, Swart M, Bickelhaupt FM. Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 219-28. PMID 24273097 DOI: 10.1002/Cphc.201300934  1
2014 Adaila K, Milenkovi? M, Bacchi A, Cantoni G, Swart M, Gruden-Pavlovi? M, ?obelji? B, Todorovi? T, Andelkovi? K. Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girards T reagent Journal of Coordination Chemistry. 67: 3633-3648. DOI: 10.1080/00958972.2014.972389  1
2014 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes Chemical Society Reviews. 43: 5089-5105. DOI: 10.1039/c4cs00040d  1
2014 Gorczak N, Swart M, Grozema FC. Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces Journal of Materials Chemistry C. 2: 3467-3475. DOI: 10.1039/C3Tc32475C  1
2014 Gruden-Pavlovi? M, Stepanovi? S, Peri? M, Güell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals Physical Chemistry Chemical Physics. 16: 14514-14522. DOI: 10.1039/c3cp55488k  1
2014 Horbatenko Y, Pérez JP, Hernández P, Swart M, Solà M. Reaction mechanisms for the formation of mono-and dipropylene glycol from the propylene oxide hydrolysis over ZSM-5 zeolite Journal of Physical Chemistry C. 118: 21952-21962. DOI: 10.1021/Jp504432A  1
2014 Chakraborty P, Adhikary J, Samanta S, Escudero D, Castro AC, Swart M, Ghosh S, Bauzá A, Frontera A, Zangrando E, Das D. Combined experimental and theoretical investigation of ligand and anion controlled complex formation with unprecedented structural features and photoluminescence properties of zinc(II) complexes Crystal Growth and Design. 14: 4111-4123. DOI: 10.1021/Cg500717N  1
2013 Stepanović S, Andjelković L, Zlatar M, Andjelković K, Gruden-Pavlović M, Swart M. 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: 13415-23. PMID 24252122 DOI: 10.1021/Ic401752N  1
2013 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 14931-40. PMID 24038547 DOI: 10.1002/Chem.201302202  1
2013 Díaz-Cervantes E, Poater J, Robles J, Swart M, Solà M. Unraveling the origin of the relative stabilities of group 14 M 2N2 2+ (M, N = C, Si, Ge, Sn, and Pb) isomer clusters Journal of Physical Chemistry A. 117: 10462-10469. PMID 24003994 DOI: 10.1021/Jp406071D  1
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Echegoyen L, Solà M. Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts. Chemical Communications (Cambridge, England). 49: 8767-9. PMID 23959275 DOI: 10.1039/C3Cc44505D  1
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes. Angewandte Chemie (International Ed. in English). 52: 9275-8. PMID 23843212 DOI: 10.1002/Anie.201303636  1
2013 Swart M, Bickelhaupt FM. Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H⁻+CH₄-->CH₄+H⁻. Molecules (Basel, Switzerland). 18: 7726-38. PMID 23823873 DOI: 10.3390/Molecules18077726  1
2013 Swart M. A change in the oxidation state of iron: scandium is not innocent. Chemical Communications (Cambridge, England). 49: 6650-2. PMID 23772443 DOI: 10.1039/C3Cc42200C  0.01
2013 Johansson MP, Swart M. Intramolecular halogen-halogen bonds? Physical Chemistry Chemical Physics : Pccp. 15: 11543-53. PMID 23752704 DOI: 10.1039/C3Cp50962A  1
2013 Garcia-Borràs M, Luis JM, Swart M, Solà M. Diels-Alder and retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C(2v)-C(82): regioselectivity and product stability. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 4468-79. PMID 23401007 DOI: 10.1002/Chem.201203517  1
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity. Chemical Communications (Cambridge, England). 49: 1220-2. PMID 23282733 DOI: 10.1039/C2Cc38390J  1
2013 Zlatar M, Gruden-Pavlović M, Güell M, Swart M. 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 : Pccp. 15: 6631-9. PMID 23235435 DOI: 10.1039/C2Cp43735J  1
2013 García-Simón C, Garcia-Borràs M, Gómez L, Garcia-Bosch I, Osuna S, Swart M, Luis JM, Rovira C, Almeida M, Imaz I, Maspoch D, Costas M, Ribas X. Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1445-56. PMID 23212936 DOI: 10.1002/Chem.201203376  1
2013 Armangué L, Solà M, Swart M. Nuclear magnetic resonance shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation Molecular Physics. 111: 1332-1344. DOI: 10.1080/00268976.2013.793832  1
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Echegoyen L, Solà M. Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Chemical Communications. 49: 8767-8769. DOI: 10.1039/c3cc44505d  1
2013 Swart M. A change in the oxidation state of iron: Scandium is not innocent Chemical Communications. 49: 6650-6652. DOI: 10.1039/c3cc42200c  1
2013 Stepanovi? S, Andjelkovi? L, Zlatar M, Andjelkovi? K, Gruden-Pavlovi? M, Swart M. 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: 13415-13423. DOI: 10.1021/ic401752n  1
2013 Čobeljić B, Pevec A, Turel I, Swart M, Mitić D, Milenković M, Marković I, Jovanović M, Sladić D, Jeremić M, Andelković K. 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: 5-12. DOI: 10.1016/J.Ica.2013.04.017  1
2013 Swart M. A new family of hybrid density functionals Chemical Physics Letters. 580: 166-171. DOI: 10.1016/J.Cplett.2013.06.045  1
2013 Swart M. Spin states of (bio)inorganic systems: Successes and pitfalls International Journal of Quantum Chemistry. 113: 2-7. DOI: 10.1002/Qua.24255  1
2013 Garcia-Borràs M, Osuna S, Luis JM, 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: 14931-14940. DOI: 10.1002/chem.201302202  1
2013 Garcia-Borràs M, Osuna S, Swart M, Luis JM, Solà M. Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes Angewandte Chemie - International Edition. 52: 9275-9278. DOI: 10.1002/anie.201303636  1
2012 Garcia-Borràs M, Romero-Rivera A, Osuna S, Luis JM, 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: 1671-83. PMID 26593661 DOI: 10.1021/Ct300044X  1
2012 Castro AC, Johansson MP, Merino G, Swart M. Chemical bonding in supermolecular flowers. Physical Chemistry Chemical Physics : Pccp. 14: 14905-10. PMID 22986618 DOI: 10.1039/C2Cp42045G  1
2012 Swart M, Johansson MP. Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations. Chemistry & Biodiversity. 9: 1728-38. PMID 22976965 DOI: 10.1002/Cbdv.201200058  1
2012 Fonville JM, Swart M, Voká?ová Z, Sychrovský V, Šponer JE, Šponer J, Hilbers CW, Bickelhaupt FM, Wijmenga SS. Chemical shifts in nucleic acids studied by density functional theory calculations and comparison with experiment. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12372-87. PMID 22899588 DOI: 10.1002/Chem.201103593  1
2012 Osuna S, Valencia R, Rodríguez-Fortea A, Swart M, Solà M, Poblet JM. Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 8944-56. PMID 22692922 DOI: 10.1002/Chem.201200940  1
2012 Garcia-Borràs M, Osuna S, Luis JM, Swart M, Solà M. The exohedral Diels-Alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D(3h)-C78: comparison with D(3h)-C78 and M3N@D(3h)-C78 (M=Sc and Y) reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 7141-54. PMID 22517499 DOI: 10.1002/Chem.201103701  1
2012 Osuna S, Rodríguez-Fortea A, Poblet JM, Solà M, Swart M. Product formation in the Prato reaction on Sc3N@D(5h)-C80: preference for [5,6]-bonds, and not pyracylenic bonds. Chemical Communications (Cambridge, England). 48: 2486-8. PMID 22241074 DOI: 10.1039/C2Cc17210K  1
2012 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: 311-315. DOI: 10.29356/Jmcs.V56I3.295  1
2012 Domingo A, Rodríguez-Fortea A, Swart M, De Graaf C, Broer R. Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.155143  1
2012 Poater J, Swart M, Guerra CF, Matthias Bickelhaupt F. Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs Computational and Theoretical Chemistry. 998: 57-63. DOI: 10.1016/J.Comptc.2012.06.003  1
2011 Johansson MP, Swart M. Subtle effects control the polymerisation mechanism in α-diimine iron catalysts. Dalton Transactions (Cambridge, England : 2003). 40: 8419-28. PMID 21773646 DOI: 10.1039/C1Dt10045A  1
2011 Poater J, Swart M, Fonseca Guerra C, Bickelhaupt FM. Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects. Chemical Communications (Cambridge, England). 47: 7326-8. PMID 21611661 DOI: 10.1039/C0Cc04707D  1
2011 Swart M, Güell M, Solà M. A multi-scale approach to spin crossover in Fe(II) compounds. Physical Chemistry Chemical Physics : Pccp. 13: 10449-56. PMID 21505661 DOI: 10.1039/C1Cp20646J  1
2011 Osuna S, Swart M, Solà M. Dispersion corrections essential for the study of chemical reactivity in fullerenes. The Journal of Physical Chemistry. A. 115: 3491-6. PMID 21438570 DOI: 10.1021/Jp1091575  1
2011 Swart M, Solà M, Bickelhaupt FM. Inter- and intramolecular dispersion interactions. Journal of Computational Chemistry. 32: 1117-27. PMID 21387338 DOI: 10.1002/Jcc.21693  1
2011 Armangué L, Solà M, Swart M. Nuclear shieldings with the SSB-D functional. The Journal of Physical Chemistry. A. 115: 1250-6. PMID 21299251 DOI: 10.1021/Jp108327C  1
2011 Osuna S, Swart M, Solà M. The reactivity of endohedral fullerenes. What can be learnt from computational studies? Physical Chemistry Chemical Physics : Pccp. 13: 3585-603. PMID 21109874 DOI: 10.1039/C0Cp01594F  1
2011 Swart M. The minimum polarizability principle for spin states Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. a Homage to the Pioneering Work of Stanislaw Kielich (1925-1993). 517-522. DOI: 10.3233/Jcm-2010-0347  1
2011 Swart M, Van Duijnen PT. Atomic radii in molecules for use in a polarizable force field International Journal of Quantum Chemistry. 111: 1763-1772. DOI: 10.1002/Qua.22855  1
2011 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: 282-285. DOI: 10.1002/Ffj.2057  1
2010 Johansson MP, Swart M. Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level. Journal of Chemical Theory and Computation. 6: 3302-11. PMID 26617084 DOI: 10.1021/Ct100235B  1
2010 Swart M, Solà M, Bickelhaupt FM. 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: 3145-52. PMID 26616777 DOI: 10.1021/ct100454c  1
2010 Swart M, Güell M, Luis JM, Solà M. Spin-state-corrected Gaussian-type orbital basis sets. The Journal of Physical Chemistry. A. 114: 7191-7. PMID 20553033 DOI: 10.1021/Jp102712Z  1
2010 Osuna S, Swart M, Solà M. On the mechanism of action of fullerene derivatives in superoxide dismutation. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3207-14. PMID 20119990 DOI: 10.1002/Chem.200902728  1
2010 van der Wijst T, Lippert B, Swart M, Guerra CF, Bickelhaupt FM. Differential stabilization of adenine quartets by anions and cations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 387-97. PMID 19943071 DOI: 10.1007/S00775-009-0611-8  1
2010 Van Duijnen PT, Swart M. On the 'atomic' polarizabilities in small Sin Clusters and the Dielectric Constant of Bulk Silicon Journal of Physical Chemistry C. 114: 20547-20555. DOI: 10.1021/Jp1049765  1
2010 Swart M, Solà M, Bickelhaupt FM. 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: 3145-3152. DOI: 10.1021/ct100454c  1
2010 Güell M, Solà M, Swart M. Spin-state splittings of iron(II) complexes with trispyrazolyl ligands Polyhedron. 29: 84-93. DOI: 10.1016/J.Poly.2009.06.006  1
2010 Guerra CF, van der Wijst T, Poater J, Swart M, Bickelhaupt FM. Adenine versus guanine quartets in aqueous solution: Dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior Theoretical Chemistry Accounts. 125: 245-252. DOI: 10.1007/S00214-009-0634-9  1
2010 Swart M, Güell M, Solá M. Accurate Description of Spin States and its Implications for Catalysis Quantum Biochemistry. 551-583. DOI: 10.1002/9783527629213.ch19  1
2010 Swart M, Solà M, Matthias Bickelhaupt F. Constraining optimized exchange Handbook of Computational Chemistry Research. 97-125.  1
2009 Osuna S, Swart M, Solà M. Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe). Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13111-23. PMID 19859923 DOI: 10.1002/Chem.200901224  1
2009 Osuna S, Swart M, Baerends EJ, Bickelhaupt FM, Solà M. Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2955-65. PMID 19768720 DOI: 10.1002/Cphc.200900480  1
2009 Swart M, Solà M, Bickelhaupt FM. A new all-round density functional based on spin states and S(N)2 barriers. The Journal of Chemical Physics. 131: 094103. PMID 19739845 DOI: 10.1063/1.3213193  1
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. A ditopic ion-pair receptor based on stacked nucleobase quartets. Angewandte Chemie (International Ed. in English). 48: 3285-7. PMID 19338009 DOI: 10.1002/Anie.200900057  1
2009 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: 129-39. PMID 19143094 DOI: 10.1021/Ja8048783  1
2009 van Bochove MA, Swart M, Bickelhaupt FM. Stepwise walden inversion in nucleophilic substitution at phosphorus. Physical Chemistry Chemical Physics : Pccp. 11: 259-67. PMID 19088981 DOI: 10.1039/B813152J  1
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 209-18. PMID 19058265 DOI: 10.1002/Chem.200801476  1
2009 Carvalho AT, Fernandes PA, Swart M, Van Stralen JN, Bickelhaupt FM, Ramos MJ. Role of the variable active site residues in the function of thioredoxin family oxidoreductases. Journal of Computational Chemistry. 30: 710-24. PMID 18780356 DOI: 10.1002/Jcc.21086  1
2009 Swart M, Solà M, Bickelhaupt FM. Switching between OPTX and PBE exchange functionals Journal of Computational Methods in Sciences and Engineering. 9: 69-77. DOI: 10.3233/Jcm-2009-0230  1
2009 Feixas F, Sola M, Swart M. Chemical bonding and aromaticity in metalloporphyrins1,2 Canadian Journal of Chemistry. 87: 1063-1073. DOI: 10.1139/V09-037  1
2008 Swart M. Accurate Spin-State Energies for Iron Complexes. Journal of Chemical Theory and Computation. 4: 2057-66. PMID 26620478 DOI: 10.1021/Ct800277A  1
2008 Güell M, Luis JM, Solà M, Swart M. Importance of the basis set for the spin-state energetics of iron complexes. The Journal of Physical Chemistry. A. 112: 6384-91. PMID 18572904 DOI: 10.1021/Jp803441M  1
2008 Osuna S, Swart M, Campanera JM, Poblet JM, Solà M. Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation. Journal of the American Chemical Society. 130: 6206-14. PMID 18412347 DOI: 10.1021/Ja711167V  1
2008 Carvalho AT, Swart M, van Stralen JN, Fernandes PA, Ramos MJ, Bickelhaupt FM. Mechanism of thioredoxin-catalyzed disulfide reduction. Activation of the buried thiol and role of the variable active-site residues. The Journal of Physical Chemistry. B. 112: 2511-23. PMID 18237164 DOI: 10.1021/Jp7104665  1
2008 Swart M, Bickelhaupt FM. QUILD: QUantum-regions interconnected by local descriptions. Journal of Computational Chemistry. 29: 724-34. PMID 17902157 DOI: 10.1002/Jcc.20834  1
2007 van Bochove MA, Swart M, Bickelhaupt FM. Nucleophilic substitution at phosphorus centers (SN2@p). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2452-63. PMID 17990249 DOI: 10.1002/Cphc.200700488  1
2007 Swart M, van der Wijst T, Fonseca Guerra C, Bickelhaupt FM. Pi-pi stacking tackled with density functional theory. Journal of Molecular Modeling. 13: 1245-57. PMID 17874150 DOI: 10.1007/S00894-007-0239-Y  1
2007 Swart M, Solà M, Bickelhaupt FM. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods. Journal of Computational Chemistry. 28: 1551-60. PMID 17342711 DOI: 10.1002/Jcc.20653  1
2007 Remko M, Swart M, Bickelhaupt FM. Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect. The Journal of Physical Chemistry. B. 111: 2313-21. PMID 17295532 DOI: 10.1021/Jp0646271  1
2007 Swart M. Metal-ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding Inorganica Chimica Acta. 360: 179-189. DOI: 10.1016/J.Ica.2006.07.073  1
2007 Swart M, Rösler E, Bickelhaupt FM. Proton affinities in water of maingroup-element hydrides - Effects of hydration and methyl substitution European Journal of Inorganic Chemistry. 3646-3654. DOI: 10.1002/Ejic.200700228  1
2006 Swart M, Bickelhaupt FM. Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effects, and DFT Validation. Journal of Chemical Theory and Computation. 2: 281-7. PMID 26626515 DOI: 10.1021/Ct0502460  1
2006 van Bochove MA, Swart M, Bickelhaupt FM. Nucleophilic substitution at phosphorus (S(N)2@P): disappearance and reappearance of reaction barriers. Journal of the American Chemical Society. 128: 10738-44. PMID 16910668 DOI: 10.1021/Ja0606529  1
2006 Swart M, Rösler E, Bickelhaupt FM. Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation. Journal of Computational Chemistry. 27: 1486-93. PMID 16823810 DOI: 10.1002/Jcc.20431  1
2006 Remko M, Swart M, Bickelhaupt FM. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives. Bioorganic & Medicinal Chemistry. 14: 1715-28. PMID 16263295 DOI: 10.1016/J.Bmc.2005.10.020  1
2006 Swart M, Van Duijnen PT. DRF90: A polarizable force field Molecular Simulation. 32: 471-484. DOI: 10.1080/08927020600631270  1
2006 van der Wijst T, Guerra CF, Swart M, Bickelhaupt FM. Performance of various density functionals for the hydrogen bonds in DNA base pairs Chemical Physics Letters. 426: 415-421. DOI: 10.1016/J.Cplett.2006.06.057  1
2006 Swart M, Bickelhaupt FM. Optimization of strong and weak coordinates International Journal of Quantum Chemistry. 106: 2536-2544. DOI: 10.1002/Qua.21049  1
2006 Jensen L, Swart M, Van Duijnen PTH, Autschbach J. Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study International Journal of Quantum Chemistry. 106: 2479-2488. DOI: 10.1002/Qua.21043  1
2005 Groenhof AR, Swart M, Ehlers AW, Lammertsma K. Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s. The Journal of Physical Chemistry. A. 109: 3411-7. PMID 16833677 DOI: 10.1021/Jp0441442  1
2005 McKee ML, Swart M. Study of Hg22+ and complexes of NpO2+ and UO22+ in solution. examples of cation-cation interactions. Inorganic Chemistry. 44: 6975-82. PMID 16180859 DOI: 10.1021/Ic050224O  1
2005 Grozema FC, Swart M, Zijlstra RW, Piet JJ, Siebbeles LD, van Duijnen PT. 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: 11019-28. PMID 16076209 DOI: 10.1021/Ja051729G  1
2005 Bon RS, van Vliet B, Sprenkels NE, Schmitz RF, de Kanter FJ, Stevens CV, Swart M, Bickelhaupt FM, Groen MB, Orru RV. Multicomponent synthesis of 2-imidazolines. The Journal of Organic Chemistry. 70: 3542-53. PMID 15844989 DOI: 10.1021/Jo050132G  1
2005 van den Bosch M, Swart M, Snijders JG, Berendsen HJ, Mark AE, Oostenbrink C, van Gunsteren WF, Canters GW. Calculation of the redox potential of the protein azurin and some mutants. Chembiochem : a European Journal of Chemical Biology. 6: 738-46. PMID 15747387 DOI: 10.1002/Cbic.200400244  1
2005 Jensen L, Swart M, van Duijnen PT. Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model. The Journal of Chemical Physics. 122: 34103. PMID 15740188 DOI: 10.1063/1.1831271  1
2005 Swart M, Groenhof AR, Ehlers AW, Lammertsma K. Substrate binding in the active site of cytochrome P450cam Chemical Physics Letters. 403: 35-41. DOI: 10.1016/J.Cplett.2004.12.092  1
2004 Swart M, Fonseca Guerra C, Bickelhaupt FM. Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine. Journal of the American Chemical Society. 126: 16718-9. PMID 15612698 DOI: 10.1021/Ja045276B  1
2004 van den Bosch M, Swart M, van Gunsteren WF, Canters GW. Simulation of the substrate cavity dynamics of quercetinase. Journal of Molecular Biology. 344: 725-38. PMID 15533441 DOI: 10.1016/J.Jmb.2004.09.056  1
2004 Rizzuti B, Swart M, Sportelli L, Guzzi R. Active site modeling in copper azurin molecular dynamics simulations. Journal of Molecular Modeling. 10: 25-31. PMID 14691672 DOI: 10.1007/S00894-003-0165-6  0.04
2004 Swart M, Snijders JG, Van Duijnen PT. Polarizabilities of amino acid residues Journal of Computational Methods in Sciences and Engineering. 4: 419-425. DOI: 10.3233/Jcm-2004-4317  1
2004 Swart M, Ehlers AW, Lammertsma K. Performance of the OPBE exchange-correlation functional Molecular Physics. 102: 2467-2474. DOI: 10.1080/0026897042000275017  1
2004 Swart M, Groenhof AR, Ehlers AW, Lammertsma K. Validation of exchange-correlation functional for spin states of iron complexes Journal of Physical Chemistry A. 108: 5479-5483. DOI: 10.1021/Jp049043I  1
2003 Swart M, Snijders JG. Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections Theoretical Chemistry Accounts. 110: 34-41. DOI: 10.1007/S00214-003-0443-5  1
2002 Grozema FC, Candeias LP, Swart M, Van Duijnen PT, Wildeman J, Hadziioanou G, Siebbeles LDA, Warman JM. Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution Journal of Chemical Physics. 117: 11366-11378. DOI: 10.1063/1.1522374  1
2002 Van Duijnen PT, De Vries AH, Swart M, Grozema F. Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation Journal of Chemical Physics. 117: 8442-8453. DOI: 10.1063/1.1512278  1
2002 Jensen L, Swart M, Van Duijnen PT, Snijders JG. Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model Journal of Chemical Physics. 117: 3316-3320. DOI: 10.1063/1.1494418  1
2002 Jansen TIC, Swart M, Jensen L, Van Duijnen PT, Snijders JG, Duppen K. Collision effects in the nonlinear Raman response of liquid carbon disulfide Journal of Chemical Physics. 116: 3277-3285. DOI: 10.1063/1.1436463  1
2001 Swart M, Van Duijnen PT, Snijders JG. A Charge Analysis Derived from an Atomic Multipole Expansion Journal of Computational Chemistry. 22: 79-88. DOI: 10.1002/1096-987X(20010115)22:1<79::Aid-Jcc8>3.0.Co;2-B  1
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