Publications Marcel Swart

2017/2018
1xx.
D.F. Dourado, M. Swart, and 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"
Chem. Eur. J. 2017-2018, [], ASAP- [abstract]
DOI: 10.1002/chem.201704622


2017
1xx.
I. Monte Pérez, X. Engelmann, Y-M. Lee, M. Yoo, K. Elumalai, E.R. Farquhar, E. Bill, J. England, W. Nam, M. Swart and K. Ray
"A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3O Macrocylic Ligand"
Angew. Chem. Int. Ed. 2017, ASAP [abstract]
DOI: 10.1002/anie.201707872

134.
S. Stepanovic, D. Angelone, M. Gruden and M. Swart
"The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2"
Org. Biomol. Chem. 2017, 15, 7860-7868 [abstract]
DOI: 10.1039/c7ob01814b

133.
OA #OpenAccess
S.K. Padamati, D. Angelone, A. Draksharapu, G. Primi, D.J. Martin, M. Tromp, M. Swart and W.R. Browne
"Transient Formation and Reactivity of a High Valent Nickel(IV) Oxido Complex"
J. Am. Chem. Soc. 2017, 139, 8718-8724 [abstract]
DOI: 10.1021/jacs.7b04158

132.
Cover A.C Castro, M. Swart and C. Fonseca Guerra
"Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs"
Phys. Chem. Chem. Phys. 2017, 19, 13496-13502 [abstract] [back-cover]
DOI: 10.1039/c7cp00397h

131.
D. Unjaroen, M. Swart and W.R. Browne
"Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C-C Coupling of Redox Non-Innocent Phenolato Ligands"
Inorg. Chem. 2017, 56, 470-479 [abstract]
DOI: 10.1021/acs.inorgchem.6b02378

2016
130.
OA #OpenAccess
M. Swart and M. Gruden
"Spinning around in transition-metal chemistry"
Acc. Chem. Res. 2016, 49, 2690-2697 [abstract]
DOI: 10.1021/acs.accounts.6b00271

129.
P. Pirovano, E. Farquhar, M. Swart, and A.R. McDonald
"Tuning the reactivity of terminal nickel(III)-oxygen adducts for C-H bond activation"
J. Am. Chem. Soc. 2016, 138, 14362-14370 [abstract]
DOI: 10.1021/jacs.6b08406

128.
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, and A.S. Borovik
"Reactivity of an FeIV-Oxo Complex with Protons and Oxidants"
J. Am. Chem. Soc. 2016, 138, 13143-13146 [abstract]
DOI: 10.1021/jacs.6b07633

127.
J. Adhikary, A. Chakraborty, S. Dasgupta, S.K. Chattopadhyay, R. Kruszynski, A. Trzesowska-Kruszynska, S. Stepanovic, M. Gruden-Pavlovic, M. Swart, and D. Das
"Unique mononuclear MnII complexes of end-off compartmental Schiff base ligand: experimental and theoretical study on their bio-relevant catalytic promiscuity"
Dalton Trans. 2016, 45, 12409-12422 [abstract]
DOI: 10.1039/C6DT00625F

2015
126.
OA #OpenAccess
M. Gruden, S. Stepanovic, and M. Swart
"Spin state relaxation of iron complexes: The case for OPBE and S12g"
J. Serb. Chem. Soc. 2015, 80, 1399-1410 [abstract]
DOI: 10.2298/JSC150611068G

125.
M. Costas and M. Swart
"Summary and Outlook"
Book chapter in Spin states in biochemistry and inorganic chemistry: Influence on Structure and Reactivity, M. Swart, M. Costas (Eds.), Wiley, 2015; Ch. 17, 435-437 [abstract]
DOI: 10.1002/9781118898277.ch17

124.
C. Daul, M. Zlatar, M. Gruden-Pavlovic and M. Swart
"Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States"
Book chapter in Spin states in biochemistry and inorganic chemistry: Influence on Structure and Reactivity, M. Swart, M. Costas (Eds.), Wiley, 2015; Ch. 2, 7-34 [abstract]
DOI: 10.1002/9781118898277.ch2

123.
M. Swart and M. Costas
"General Introduction to Spin States"
Book chapter in Spin states in biochemistry and inorganic chemistry: Influence on Structure and Reactivity, M. Swart, M. Costas (Eds.), Wiley, 2015; Ch. 1, 1-5 [abstract]
DOI: 10.1002/9781118898277.ch1

122.
M. Garcia-Borràs, S. Osuna, J.M. Luis, M. Swart and M. Solà
"Understanding the Exohedral Functionalization of Endohedral Metallofullerenes"
Book chapter in "Exotic Properties of Carbon Nanomatter", Putz M.V., Ori, O. (Editors), Springer Verlag, Berlin-London-New York, 2015, Ch. 4, p. 67-99 [abstract]
DOI: 10.1007/978-94-017-9567-8_4

121.
B. Cobeljic, A. Pevec, S. Stepanovic, V. Spasojevic, M. Milenkovic, I. Turel, M. Swart, M. Gruden-Pavlovic, K. Adaila and K. Andelkovic
"Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde"
Polyhedron 2015, 89, 271-279 [abstract]
DOI: 10.1016/j.poly.2015.01.024

120.
P. Pirovano, E. Farquhar, M. Swart, A.J. Fitzpatrick, G.G. Morgan and A.R. McDonald
"Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct"
Chem. Eur. J. 2015, 21, 3785-3790 [abstract]
DOI: 10.1002/chem.201406485

119.
M. Swart and P.Th. van Duijnen
"Rapid determination of polarizability exaltation in fullerene-based nanostructures"
J. Mater. Chem. C 2015, 3, 23-25 [abstract]
DOI: 10.1039/c4tc02060j

2014
118.
K. Adaila, M. Milenkovic, A. Bacchi, G. Cantoni, M. Swart, M. Gruden-Pavlovic, M. Milenkovic, B. Cobeljic, T. Todorovic and 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"
J. Coord. Chem. 2014, 67, 3633-3648 [abstract]
DOI: 10.1080/00958972.2014.972389

117.
M. Milenkovic, A. Pevec, I. Turel, M. Vujcic, M. Milenkovic, K. Jovanovic, N. Gligorijevic, S. Radulovic, M. Swart, M. Gruden-Pavlovic, B. Cobeljic and K. Andelkovic
"Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalogenides. Part II"
Eur. J. Med. Chem. 2014, 87, 284-297 [abstract]
DOI: 10.1016/j.ejmech.2014.06.079

116.
Y. Horbatenko, J.P. Perez, P. Hernández, M. Swart and M. Solà
"Reaction Mechanisms of the Hydrolysis of Mono- and Dipropylene Oxide to 1,2-Propanediol over ZSM-5 Zeolite"
J. Phys. Chem. C 2014, 118, 21952-21962 [abstract]
DOI: 10.1021/jp504432a

115.
P. Chakraborty, J. Adhikary, S. Samanta, D. Escudero, A.C. Castro, M. Swart, S. Ghosh, A. Bauza, A. Frontera, E. Zangrando, and 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"
Cryst. Growth Des. 2014, 14, 4111-4123 [abstract]
DOI: 10.1021/cg500717n

114.
M. Gruden-Pavlovic, S. Stepanovic, M. Peric, M. Güell and M. Swart
"Density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals"
Phys. Chem. Chem. Phys. 2014, 16, 14514-14522 [abstract]
DOI: 10.1039/c3cp55488k

113.
M. Garcia-Borràs, S. Osuna, J.M. Luis, M. Swart and M. Solà
"The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes"
Chem. Soc. Rev. 2014, 43, 5089-5105 [abstract]
DOI: 10.1039/c4cs00040d

112.
OA #OpenAccess
J. Poater, M. Swart, F.M. Bickelhaupt and C. Fonseca Guerra
"B-DNA Structure and Stability: The Role of Hydrogen Bonding, π-π Stacking Interactions, Twist-Angle, and Solvation"
Org. Biomol. Chem. 2014, 12, 4691-4700 [abstract]
DOI: 10.1039/c4ob00427b

111.
Cover A.C. Castro, E. Osorio, J.L. Cabellos, E. Cerpa, E. Matito, M. Solà, M. Swart and G. Merino
"Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches"
Chem. Eur. J. 2014, 20, 4583-4590 [abstract] [cover] [cover-profile]
DOI: 10.1002/chem.201304685

110.
OA #OpenAccess
N. Gorczak, M. Swart and F.C. Grozema
"Energetics of charges in organic semiconductors and at organic donor-acceptor interfaces"
J. Mater. Chem. C 2014, 2, 3467-3475 [abstract]
DOI: 10.1039/c3tc32475c

109.
A.T.P. Carvalho and M. Swart
"Electronic structure investigation and parameterization of biologically relevant iron-sulfur clusters"
J. Chem. Inf. Model. 2014, 54, 613-620 [abstract]
DOI: 10.1021/ci400718m
See: Addition/Correction, DOI 10.1021/acs.jcim.5b00390

108.
L. Orian, M. Swart and F.M. Bickelhaupt
"Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization"
ChemPhysChem 2014, 15, 219-228 [abstract]
DOI: 10.1002/cphc.201300934

2013
107.
S. Stepanovic, L. Andjelkovic, M. Zlatar, K. Andjelkovic, M. Gruden-Pavlovic and 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"
Inorg. Chem. 2013, 52, 13415-13423 [abstract]
DOI: 10.1021/ic401752n

106.
M. Garcia-Borràs, S. Osuna, J.M. Luis, M. Swart and M. Solà
"A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity of Ih-C80 Endohedral Metallofullerenes"
Chem. Eur. J. 2013, 19, 14931-14940 [abstract]
DOI: 10.1002/chem.201302202

105.
E. Díaz-Cervantes, J. Poater, J. Robles, M. Swart and M. Solà
"Unraveling the origin of the relative stabilities of group 14 M2N22+ (M, N = C, Si, and Ge) isomer clusters"
J. Phys. Chem. A 2013, 117, 10462-10469 [abstract]
DOI: 10.1021/jp406071d

104.
M. Garcia-Borràs, S. Osuna, M. Swart, J.M. Luis, L. Echegoyen and M. Solà
"Aromaticity as Driving Force for the Stability of non-IPR Endohedral Metallofullerene Bingel-Hirsch Adducts"
Chem. Commun. 2013, 49, 8767-8769 [abstract]
DOI: 10.1039/c3cc44505d

103.
Cover M. Garcia-Borràs, S. Osuna, M. Swart, J.M. Luis and M. Solà
"Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes"
Angew. Chem. 2013, 125, 9445-9448 [abstract] [back-cover]
Angew. Chem. Int. Ed. 2013, 52, 9275-9278: [abstract] [back-cover]
DOI: 10.1002/ange.201303636, 10.1002/anie.201303636

102.
Ll. Armangué, M. Solà and M. Swart
"Nuclear magnetic resonance shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation?"
Mol. Phys. 2013, 111, 1332-1344 [abstract]
DOI: 10.1080/00268976.2013.793832
Trygve Helgaker issue

101.
M. Swart
"A new family of hybrid density functionals"
Chem. Phys. Lett. 2013, 580, 166-171 [abstract]
DOI: 10.1016/j.cplett.2013.06.045

100.
OA #OpenAccess
M. Swart and F.M. Bickelhaupt
"Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H + CH4 → CH4 + H"
Molecules 2013, 18, 7726-7738 [abstract]
DOI: 10.3390/molecules18077726

99.
M. Swart
"A change in oxidation state of iron: scandium is not innocent"
Chem. Commun. 2013, 49, 6650-6652 [abstract]
DOI: 10.1039/c3cc42200c

98.
OA #OpenAccess
M.P. Johansson and M. Swart
"Intramolecular Halogen-Halogen Bonds"
Phys. Chem. Chem. Phys. 2013, 15, 11543-11553 [abstract]
DOI: 10.1039/c3cp50962a

97.
B. Cobeljic, A. Pevec, I. Turel, M. Swart, D. Mitic, M. Milenkovic, I. Markovic, M. Jovanovic, D. Sladic, M. Jeremic and 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"
Inorg. Chim. Acta 2013, 404, 5-12 [abstract]
DOI: 10.1016/j.ica.2013.04.017

96.
OA #OpenAccess
M. Swart, S. Osuna, M. Garcia-Borràs, J.M. Luis and M. Solà
"Regioselectividad en fullerenos, una visión computacional"
An. Quím 2013, 109, 11-19 [abstract]
DOI: -

95.
M. Zlatar, M. Gruden-Pavlovic, M. Güell and 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"
Phys. Chem. Chem. Phys. 2013, 15, 6631-6639 [abstract]
DOI: 10.1039/c2cp43735j
Bunsentagung 2013: "Theory meets Spectroscopy" issue

94.
M. Garcia-Borràs, J.M. Luis, M. Swart and M. Solà
"Diels-Alder and Retro-Diels-Alder Cycloaddition of (1,2,3,4,5-Pentamethyl)Cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability"
Chem. Eur. J. 2013, 19, 4468-4479 [abstract]
DOI: 10.1002/chem.201203517

93.
C. García-Simón, M. Garcia-Borràs, L. Gómez, I. Garcia-Bosch, S. Osuna, M. Swart, J.M. Luis, C. Rovira, M. Almeida, I. Imaz, D. Maspoch, M. Costas and X. Ribas
"Self-assembled tetragonal prismatic molecular cage highly selective for anionic π-guests"
Chem. Eur. J. 2013, 19, 1445-1456 [abstract]
DOI: 10.1002/chem.201203376

92.
M. Garcia-Borràs, S. Osuna, M. Swart, J.M. Luis and M. Solà
"Electrochemical control of the regioselectivity in the exohedral functionalization of C60. The role of aromaticity"
Chem. Commun. 2013, 49, 1220-1222 [abstract]
DOI: 10.1039/c2cc38390j

91.
OA #OpenAccess
Cover M. Swart
"Spin states of (bio)inorganic systems: successes and pitfalls"
Int. J. Quant. Chem. 2013, 113, 2-7 [abstract] [cover]
DOI: 10.1002/qua.24255
Perspective
See ChemistryViews news-item with interview

2012
90.
A.C. Castro, M.P. Johansson, G. Merino and M. Swart
"Chemical bonding in supermolecular flowers"
Phys. Chem. Chem. Phys. 2012, 14, 14905-14910 [abstract]
DOI: 10.1039/c2cp42045g
Predicting new molecules by quantum chemical methods issue

89.
J. Poater, M. Swart, C. Fonseca Guerra and F.M. Bickelhaupt
"Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs"
Comp. Theor. Chem. 2012, 998, 57-63 [abstract]
DOI: 10.1016/j.comptc.2012.06.003

88.
OA #OpenAccess
J. Poater, M. Swart and M. Solà
"An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions"
J. Mex. Chem. Soc. 2012, 56, 311-315 [abstract]
DOI: -
Theoretical and Computational Chemistry issue

87.
J.M. Fonville, M. Swart, Z. Vokacova, V. Sychrovsky, J.E. Sponer, J. Sponer, C.W. Hilbers, F.M. Bickelhaupt and S.S. Wijmenga
"Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment"
Chem. Eur. J. 2012, 18, 12372-12387 [abstract]
DOI: 10.1002/chem.201103593
See my blog-entry on "The longest project so far.."

86.
M. Swart and M.P. Johansson
"Density Functional Study on UV-Vis Spectra of Copper-Protein Active Sites: the Effect of Mutations"
Chem. Biodivers. 2012, 9, 1728-1738 [abstract]
DOI: 10.1002/cbdv.201200058
ICBIC"15 issue

85.
Cover S. Osuna, R. Valencia, A. Rodríguez-Fortea, M. Swart, M. Solà and J.M. Poblet
"Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M = Sc, Lu, Gd): D5h vs Ih Isomer, and Influence of the Metal Cluster"
Chem. Eur. J. 2012, 18, 8944-8956 [abstract] [cover]
DOI: 10.1002/chem.201200940
Selected as VIP paper, highlighted in Angew. Chem. and in Cesca's TeraFlop magazine (Oct. 2012, p. 6-7)

84.
M. Garcia-Borràs, S. Osuna, J.M. Luis, M. Swart and M. Solà
"The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78. Comparison with D3h-C78 and M3N@D3h-C78 (M = Sc and Y) Reactivity"
Chem. Eur. J. 2012, 18, 7141-7154 [abstract]
DOI: 10.1002/chem.201103701

83.
M. Garcia-Borràs, A. Romero-Rivera, S. Osuna, J.M. Luis, M. Swart and M. Solà
"The Frozen Cage Model: a computationally low-cost tool for predicting the exohedral regioselectivity of cycloaddition reactions involving endohedral metallofullerenes"
J. Chem. Theory Comput. 2012, 8, 1671-1683 [abstract]
DOI: 10.1021/ct300044x

82.
A. Domingo, A. Rodríguez-Fortea, M. Swart, C. de Graaf and R. Broer
"Ab-initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field"
Phys. Rev. B 2012, 85, 155143 [abstract]
DOI: 10.1103/PhysRevB.85.155143

81.
Cover S. Osuna, A. Rodríguez-Fortea, J.M. Poblet, M. Solà and M. Swart
"Product Formation in the Prato Reaction on Sc3N@D5h-C80: Preference for [5,6]-Bonds, and not Pyracylenic Bonds"
Chem. Commun. 2012, 48, 2486-2488 [abstract] [cover]
DOI: 10.1039/c2cc17210k

2011
80.
S. Osuna, M. Swart and M. Solà
"The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective"
Book chapter in "Carbon Bonding and Structures: Advances in Physics and Chemistry", Putz M.V. (Editor), Springer Verlag, Berlin-London-New York, 2011, Ch. 4, p. 57-78 [abstract]
DOI: 10.1007/978-94-007-1733-6_4

79.
M.P. Johansson and M. Swart
"Subtle effects control the polymerisation mechanism in α-diimine iron catalysts"
Dalton Trans. 2011, 40, 8419-8428 [abstract]
DOI: 10.1039/c1dt10045a

78.
E. Roura, B. Humphrey, K. Klasing and M. Swart
"Is the pig a good umami sensing model for humans? A comparative taste receptor study"
Flavour Frag. J. 2011, 26, 282-285 [abstract]
DOI: 10.1002/ffj.2057

77.
J. Poater, M. Swart, C. Fonseca Guerra and F.M. Bickelhaupt
"Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects"
Chem. Commun. 2011, 47, 7326-7328 [abstract]
DOI: 10.1039/c0cc04707d

76.
M. Swart, M. Güell and M. Solà
"A multi-scale approach to spin crossover in Fe(II) compounds"
Phys. Chem. Chem. Phys. 2011, 13, 10449-10456 [abstract]
DOI: 10.1039/c1cp20646j
Multiscale Modeling issue

75.
S. Osuna, M. Swart and M. Solà
"Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes"
J. Phys. Chem. A 2011, 115, 3491-3496 [abstract]
DOI: 10.1021/jp1091575

74.
M. Swart and P.Th. van Duijnen
"Atomic radii in molecules for use in a polarizable force field"
Int. J. Quant. Chem. 2011, 111, 1763-1772 [abstract]
DOI: 10.1002/qua.22855
Sylvio Canuto issue

73.
M. Swart, M. Solà and F.M. Bickelhaupt
"Inter- and intramolecular dispersion interactions"
J. Comput. Chem. 2011, 32, 1117-1127 [abstract] [corrigendum]
DOI: 10.1002/jcc.21693

72.
Ll. Armangué, M. Solà and M. Swart
"Nuclear shieldings with the SSB-D functional"
J. Phys. Chem. A 2011, 115, 1250-1256 [abstract]
DOI: 10.1021/jp108327c

71.
Cover S. Osuna, M. Swart and M. Solà
"The reactivity of endohedral fullerenes. What can be learnt from computational studies?"
Phys. Chem. Chem. Phys. 2011, 13, 3585-3603 [abstract] [cover]
DOI: 10.1039/c0cp01594f
Perspective

2010
70.
M. Swart
"The minimum polarizability principle for spin states"
J. Comp. Meth. Sci. Engin. (Kielich issue) 2010, 10, 609-614 [abstract]
DOI: 10.3233/jcm-2010-0347

69.
P.Th. van Duijnen and M. Swart
"On the "Atomic" Polarizabilities in Small Sin Clusters and the dielectric constant of "bulk" silicon."
J. Phys. Chem. C 2010, 114, 20547-20555 [abstract]
DOI: 10.1021/jp1049765
Mark Ratner Festschrift issue

68.
M.P. Johansson and M. Swart
"Magnetizabilities at self-interaction corrected density functional theory level"
J. Chem. Theory Comput. 2010, 6, 3302-3311 [abstract]
DOI: 10.1021/ct100235b

67.
M. Swart, M. Solà and F.M. Bickelhaupt
"Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy"
J. Chem. Theory Comput. 2010, 6, 3145-3152 [abstract]
DOI: 10.1021/ct100454c

66.
M. Swart, M. Güell, J.M. Luis and M. Solà
"Spin-state corrected Gaussian-type orbital basis sets"
J. Phys. Chem. A 2010, 114, 7191-7197 [abstract]
DOI: 10.1021/jp102712z

65.
OA #OpenAccess
T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra and F.M. Bickelhaupt
"Differential stabilization of adenine quartets (A4) by anions and cations"
J. Biol. Inorg. Chem. 2010, 15, 387-397 [abstract]
DOI: 10.1007/s00775-009-0611-8

64.
S. Osuna, M. Swart and M. Solà
"On the mechanism of action of fullerene derivatives for superoxide dismutation"
Chem. Eur. J. 2010, 16, 3207-3214 [abstract]
DOI: 10.1002/chem.200902728

63.
M. Swart, M. Güell and M. Solà
"Accurate description of spin states and its implications for catalysis"
Book chapter in "Quantum Biochemistry: Electronic structure and biological activity"; Matta, C.F. (Ed.); Wiley, 2010, Vol. 2, Ch. 19, p. 551-583 [abstract]
DOI: 10.1002/9783527629213.ch19

62.
OA #OpenAccess
C. Fonseca Guerra, T. van der Wijst, J. Poater, M. Swart and F.M. Bickelhaupt
"Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior"
Theor. Chem. Acc. 2010, 125, 245-252 [abstract]
DOI: 10.1007/s00214-009-0634-9
prof. Suhai Festschrift issue

61.
M. Güell, M. Solà and M. Swart
"Spin-state splittings of iron(II) complexes with trispyrazolyl ligands"
Polyhedron 2010, 29, 84-93 [abstract]
DOI: 10.1016/j.poly.2009.06.006
Young Investigator issue

60.
OA #OpenAccess
M. Swart, M. Solà and F.M. Bickelhaupt
"Constraining optimized exchange"
Book chapter in "Handbook of Computational Chemistry Research"; C.T. Collett, C.D. Robson (Ed.); Nova Science, 2010, 97-125 [abstract]
DOI: -

2009
59.
OA #OpenAccess
M. Swart, M. Solà, S. Osuna and J. Poater
"Metales, disolventes, proteínas: la importancia del entorno químico"
LifeSciencesLab 2009, 5, 50-53 [abstract]
DOI: -

58.
S. Osuna, M. Swart and M. Solà
"Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C60 and Ng2@C60 (Ng = He-Xe)"
Chem. Eur. J. 2009, 15, 13111-13123 [abstract]
DOI: 10.1002/chem.200901224

57.
S. Osuna, M. Swart, E.J. Baerends, F.M. Bickelhaupt and M. Solà
"Homolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation"
ChemPhysChem 2009, 10, 2955-2965 [abstract]
DOI: 10.1002/cphc.200900480

56.
OA #OpenAccess
M. Swart, M. Solà and F.M. Bickelhaupt
"A new all-round DFT functional based on spin states and SN2 barriers"
J. Chem. Phys. 2009, 131, 094103 [abstract]
DOI: 10.1063/1.3213193

55.
M. Swart, M. Solà and F.M. Bickelhaupt
"Switching between OPTX and PBE exchange functionals"
J. Comp. Meth. Sci. Engin. 2009, 9, 69-77 [abstract]
DOI: 10.3233/jcm-2009-0230

54.
F. Feixas, M. Solà and M. Swart
"Chemical bonding and aromaticity in metalloporphyrins"
Can. J. Chem. 2009, 87, 1063-1073 [abstract]
DOI: 10.1139/V09-037
Tom Ziegler issue

53.
T. van der Wijst, C. Fonseca Guerra, M. Swart, F.M. Bickelhaupt and B. Lippert
"Ditopic ion-pair receptors based on stacked nucleobase quartets"
Angew. Chem. 2009, 121, 3335-3337 [abstract]
Angew. Chem. Int. Ed. 2009, 48, 3285-3287 [abstract]
DOI: 10.1002/ange.200900057, 10.1002/anie.200900057

52.
A.T.P. Carvalho, P.A. Fernandes, M. Swart, J.N.P. van Stralen, F.M. Bickelhaupt and M.J. Ramos
"Role of the variable active site residues in the function of thioredoxin family oxidoreductases"
J. Comput. Chem. 2009, 30, 710-724 [abstract]
DOI: 10.1002/jcc.21086

51.
S. Osuna, M. Swart and M. Solà
"The Diels-Alder reaction on endohedral Y3N@C78: The importance of the fullerene strain energy"
J. Am. Chem. Soc. 2009, 131, 129-139 [abstract]
DOI: 10.1021/ja8048783

50.
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus"
Phys. Chem. Chem. Phys. 2009, 11, 259-267 [abstract]
DOI: 10.1039/b813152j

49.
T. van der Wijst, C. Fonseca Guerra, M. Swart, F.M. Bickelhaupt and B. Lippert
"Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes"
Chem. Eur. J. 2009, 15, 209-218 [abstract]
DOI: 10.1002/chem.200801476

2008
48.
M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theory Comput. 2008, 4, 2057-2066 [abstract]
DOI: 10.1021/ct800277a

47.
P.Th. van Duijnen, M. Swart and L. Jensen
"The Discrete Reaction Field approach for calculating solvent effects"
Book chapter in "Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications"; Springer Series "Challenges and Advances in Computational Chemistry and Physics", Vol. 6; S. Canuto (Ed.); Springer, 2008, p. 39-102 [abstract]
DOI: 10.1007/978-1-4020-8270-2_3

46.
M. Güell, J.M. Luis, M. Solà and M. Swart
"Importance of the basis set for the spin-state energetics of iron complexes"
J. Phys. Chem. A 2008, 112, 6384-6391 [abstract]
DOI: 10.1021/jp803441m

45.
S. Osuna, M. Swart, J.M. Campanera, J.M. Poblet and M. Solà
"Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation"
J. Am. Chem. Soc. 2008, 130, 6206-6214 [abstract]
DOI: 10.1021/ja711167v

44.
M. Swart and F.M. Bickelhaupt
"QUILD: QUantum-regions Interconnected by Local Descriptions"
J. Comput. Chem. 2008, 29, 724-734 [abstract]
DOI: 10.1002/jcc.20834

43.
A.T.P. Carvalho, M. Swart, J.N.P. van Stralen, P.A. Fernandez, M.J. Ramos and F.M. Bickelhaupt
"Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues"
J. Phys. Chem. B 2008, 112, 2511-2523 [abstract]
DOI: 10.1021/jp7104665

2007
42.
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Nucleophilic Substitution at Phosphorus Centers (SN2@P)"
ChemPhysChem 2007, 8, 2452-2463 [abstract]
DOI: 10.1002/cphc.200700488

41.
OA #OpenAccess
M. Swart, T. van der Wijst, C. Fonseca Guerra and F.M. Bickelhaupt
"Π-Π stacking tackled with Density Functional Theory"
J. Mol. Model. 2007, 13, 1245-1257 [abstract]
DOI: 10.1007/s00894-007-0239-y

40.
M. Swart, E. Rösler and F.M. Bickelhaupt
"Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution"
Eur. J. Inorg. Chem. 2007, 3646-3654 [abstract]
DOI: 10.1002/ejic.200700228

39.
M. Swart, M. Solà and F.M. Bickelhaupt
"Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods"
J. Comput. Chem. 2007, 28, 1551-1560 [abstract]
DOI: 10.1002/jcc.20653

38.
M. Remko, M. Swart, and F.M. Bickelhaupt
"Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect"
J. Phys. Chem. B 2007, 111, 2313-2321 [abstract]
DOI: 10.1021/jp0646271

37.
M. Swart
"Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding"
Inorg. Chim. Acta 2007, 360, 179-189 [abstract]
DOI: 10.1016/j.ica.2006.07.073
"Inorganic Chemistry - The Next Generation" issue

2006
36.
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Nucleophilic substitution at phosphorus (SN2@P): Disappearance and reappearance of reaction barriers"
J. Am. Chem. Soc. 2006, 128, 10738-10744 [abstract]
DOI: 10.1021/ja0606529

35.
M. Swart and P.Th. van Duijnen
"DRF90: a Polarizable Force Field"
Molec. Simul. 2006, 32, 471-484 [abstract]
DOI: 10.1080/08927020600631270

34.
T. van der Wijst, C. Fonseca Guerra, M. Swart and F.M. Bickelhaupt
"Performance of various density functionals for the hydrogen bonds in DNA base pairs"
Chem. Phys. Lett. 2006, 426, 415-421 [abstract]
DOI: 10.1016/j.cplett.2006.06.057

33.
M. Swart, E. Rösler and F.M. Bickelhaupt
"Proton Affinities of Maingroup-Element Hydrides and Noble Gases: Trends Across the Periodic Table, Structural Effects and DFT Validation"
J. Comput. Chem. 2006, 27, 1486-1493 [abstract]
DOI: 10.1002/jcc.20431

32.
L. Jensen, M. Swart, P.Th. van Duijnen, and J. Autschbach
"The circular dichroism spectrum of [Co(en)3]3+ in water: A Discrete Solvent Reaction Field study"
Int. J. Quant. Chem 2006, 106, 2479-2488 [abstract]
DOI: 10.1002/qua.21043
Jaap Snijders issue

31.
M. Swart and F.M. Bickelhaupt
"Optimization of strong and weak coordinates"
Int. J. Quant. Chem. 2006, 106, 2536-2544 [abstract]
DOI: 10.1002/qua.21049
Jaap Snijders issue

30.
M. Swart and F.M. Bickelhaupt
"Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation"
J. Chem. Theory Comput. 2006, 2, 281-287 [abstract]
DOI: 10.1021/ct0502460

29.
M. Remko, M. Swart and F.M. Bickelhaupt
"Theoretical study of structure, pKa, lipophilicity, solubility, absorption and polar surface area of some centrally acting antihypertensives"
Bioorg. Med. Chem. 2006, 14, 1715-1728 [abstract]
DOI: 10.1016/j.bmc.2005.10.020

2005
28.
M.L. McKee and M. Swart
"Study of Hg22+ and Complexes of NpO2+ and UO22+ in Solution. Examples of Cation-Cation Interactions"
Inorg. Chem. 2005, 44, 6975-6982 [abstract]
DOI: 10.1021/ic050224o

27.
F.C. Grozema, M. Swart, R.W.J. Zijlstra, J.J. Piet, L.D.A. Siebbeles and P.Th. van Duijnen
"QM/MM study of the role of the solvent in the formation of the charge separated excited state in 9,9"-bianthryl"
J. Am. Chem. Soc. 2005, 127, 11019-11028 [abstract]
DOI: 10.1021/ja051729g

26.
R.S. Bon, B. van Vliet, N.E. Sprenkels, R.F. Schmitz, F.J.J. de Kanter, C.V. Stevens, M. Swart, F.M. Bickelhaupt, M.B. Groen and R.V.A. Orru
"Multicomponent Synthesis of 2-Imidazolines"
J. Org. Chem. 2005, 70, 3542-3553 [abstract]
DOI: 10.1021/jo050132g

25.
A.R. Groenhof, M. Swart, A.W. Ehlers and K. Lammertsma
"The electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s"
J. Phys. Chem. A 2005, 109, 3411-3417 [abstract]
DOI: 10.1021/jp0441442

24.
M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma
"Substrate binding in the active site of cytochrome P450cam"
Chem. Phys. Lett. 2005, 403, 35-41 [abstract]
DOI: 10.1016/j.cplett.2004.12.092

23.
M. van den Bosch, M. Swart, J.G. Snijders, H.J.C. Berendsen, A.E. Mark, C. Oostenbrink, W.F. van Gunsteren, and G.W. Canters
"Calculation of the redox potential of the protein azurin and some mutants"
ChemBioChem 2005, 6, 738-746 [abstract]
DOI: 10.1002/cbic.200400244

22.
L. Jensen, M. Swart and P.Th. van Duijnen
"Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model"
J. Chem. Phys. 2005, 122, 034103 [abstract]
DOI: 10.1063/1.1831271

2004
21.
M. Swart, C. Fonseca Guerra and F.M. Bickelhaupt
"Hydrogen Bonds of RNA Are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine"
J. Am. Chem. Soc. 2004, 126, 16718-16719 [abstract]
DOI: 10.1021/ja045276b

20.
OA #OpenAccess
M. van den Bosch, M. Swart, W.F. van Gunsteren and G.W. Canters
"Simulation of the Substrate Cavity Dynamics of Quercetinase"
J. Mol. Biol. 2004, 344, 725-738 [abstract]
DOI: 10.1016/j.jmb.2004.09.056

19.
M. Swart, A.W. Ehlers and K. Lammertsma
"Performance of the OPBE exchange-correlation functional"
Mol. Phys. 2004, 102, 2467-2474 [abstract]
DOI: 10.1080/0026897042000275017
Nicholas Handy issue

18.
M. Swart, A.R. Groenhof, A.W. Ehlers and K. Lammertsma
"Validation of exchange-correlation functionals for spin states of iron-complexes"
J. Phys. Chem. A 2004, 108, 5479-5483 [abstract]
DOI: 10.1021/jp049043i

17.
B. Rizzuti, M. Swart, L. Sportelli and R. Guzzi
"Active site modeling in copper azurin molecular dynamics simulations"
J. Mol. Model. 2004, 10, 25-31 [abstract]
DOI: 10.1007/s00894-003-0165-6

16.
M. Swart, J.G. Snijders and P.Th. van Duijnen
"Polarizabilities of amino acid residues"
J. Comp. Meth. Sci. Engin. 2004, 4, 419-425 [abstract]
DOI: -

2003
15.
M. Swart and J.G. Snijders
"Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections"
Theor. Chem. Acc. 2003, 110, 34-41 (erratum: ibid. 111, 56) [abstract] ( erratum)
DOI: 10.1007/s00214-003-0443-5

14.
M. Remko, P.Th. van Duijnen and M. Swart
"Theoretical study of molecular structure, tautomerism, and geometrical isomerism of N-methyl and N-phenyl substituted cyclic imidazolines, oxazolines and thiazolines"
Struct. Chem. 2003, 14, 271-278 [abstract]
DOI: 10.1023/A:1023811829286

13.
M. Swart
"AddRemove: A new link model for use in QM/MM studies"
Int. J. Quant. Chem. 2003, 91, 177-183 [abstract]
DOI: 10.1002/qua.10463

2002
12.
F.C. Grozema, L.P. Candeias, M. Swart, P.Th. van Duijnen, J. Wildeman, G. Hadziioanou, L.D.A. Siebbeles, and J.M. Warman
"Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s. Effects of chain length and alkoxy substitution"
J. Chem. Phys. 2002, 117, 11366-11378 [abstract]
DOI: 10.1063/1.1522374

11.
P.Th. van Duijnen, A.H. de Vries, M. Swart and F.C. Grozema
"Polarizabilities in the Condensed Phase and the Local Fields Problem. A Direct Reaction Field formulation"
J. Chem. Phys. 2002, 117, 8442-8453 [abstract]
DOI: 10.1063/1.1512278

10.
L. Jensen, M. Swart, P.Th. van Duijnen and J.G. Snijders
"Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model"
J. Chem. Phys. 2002, 117, 3316-3320 [abstract]
DOI: 10.1063/1.1494418

9.
T. l.C. Jansen, M. Swart, L. Jensen, P.Th. van Duijnen, J.G. Snijders and K. Duppen
"Collision effects in the nonlinear Raman response of liquid carbon disulfide"
J. Chem. Phys. 2002, 116, 3277-3285 [abstract]
DOI: 10.1063/1.1436463

2001
8.
R.W.J. Zijlstra, F.C. Grozema, M. Swart, B.L. Feringa and P.Th. van Duijnen
"Solvent induced charge separation in the excited states of symmetrical ethylene: A Direct Reaction Field study"
J. Phys. Chem. A 2001, 105, 3583-3590 [abstract]
DOI: 10.1021/jp002955+

7.
M. Swart, P.Th. van Duijnen and J.G. Snijders
"A charge analysis derived from an atomic multipole expansion"
J. Comput. Chem. 2001, 22, 79-88 [abstract]
DOI: 10.1002/1096-987X(20010115)22:1%3C79::AID-JCC8>3.0.CO;2-B

1999
6.
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"
Int. J. Quant. Chem. 1999, 75, 709-723 [abstract]
DOI: 10.1002/(SICI)1097-461X(1999)75:4/5%3C709::AID-QUA38>3.0.CO;2-N

5.
P.Th. van Duijnen, F.C. Grozema and M. Swart
"Some applications of the Direct Reaction Field approach"
J. Mol. Str. (THEOCHEM) 1999, 464, 191-198 [abstract]
DOI: 10.1016/S0166-1280(98)00551-X

4.
P.Th. van Duijnen, M. Swart and F.C. Grozema
"QM/MM calculation of (hyper-)polarizabilities with the Direct Reaction Field approach"
ACS Symp. Series 1999, 712, 220-232 [abstract]
DOI: 10.1021/bk-1998-0712.ch014

3.
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"
J. Mol. Str. (THEOCHEM) 1999, 458, 11-17 [abstract]
DOI: 10.1016/S0166-1280(98)00350-9

1998
2.
P.Th. van Duijnen and M. Swart
"Molecular and atomic polarizabilities : Thole's model Revisited"
J. Phys. Chem. A 1998, 102, 2399-2407 [abstract]
DOI: 10.1021/jp980221f

1997
1.
A.H. de Vries, P.Th. van Duijnen, R.W.J. Zijlstra and M. Swart
"Thole's interacting polarizability model in computational chemistry practice"
J. El. Spectr. Rel. Phen. 1997, 86, 49-56 [abstract]
DOI: 10.1016/S0368-2048(97)00048-0