2021
2021.02
K. Warm, I. Monte Pérez, U. Kuhlmann, P. Hildebrandt, E. Farquhar, M. Swart, and K. Ray
"Stable, but still reactive - investigations on the effects of Lewis acid binding on copper nitrene intermediates"
Z. Anorg. Allg. Chem. 2021, 647, 1495-1502
10.1002/zaac.202100092
OpenData iochem-BD
10.19061/iochem-bd-4-28
2021.01
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"
Angew. Chem. Int. Ed. 2021, 60, 6752-6756
10.1002/anie.202015896
OpenData iochem-BD
10.19061/iochem-bd-4-27
2020
2020.10
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"
Chem. Eur. J. 2020, 26, 15538-15548
10.1002/chem.202003831
2020.09
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"
Chem. Commun 2020, 56, 12146-12149
10.1039/d0cc04995f
2020.08
M. Swart
"Bond orders in metalloporphyrins"
Theor. Chem. Acc. 2020, 139, 160
10.1007/s00214-020-02667-z
OpenData iochem-BD
10.19061/iochem-bd-4-22
2020.07
O.A. Stasyuk, M. Solà, M. Swart, C. Fonseca Guerra, T.M. Krygowski, H. Szatylowicz
"Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs"
ChemPhysChem 2020, 21, 2112-2126
10.1002/cphc.202000434
2020.06
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. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G.N. Chuev, C. Cramer, J. Daily, M.J.O. Deegan, T.H. Dunning, M. Dupuis, K.G. Dyall, G. Fann, S.A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A.W. Goetz, J. Hammond, V. Helms, E.D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B.G. Johnson, H. Jonsson, R.A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R.D. Lins, R.J. Littlefield, A.J. Logsdail, K. Lopata, W. Ma, A.V. Marenich, J.M. del Campo, D. Mejia-Rodriguez, J.E. Moore, J.M. Mullin, T. Nakajima, D.R. Nascimento, J.A. Nichols, P.J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B.J. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R.M. Richard, P. Sadayappan, G.C. Schatz, W.A. Shelton, D. William Silverstein, D.M. Smith, T.A. Soares, D. Song, M. Swart, H.L. Taylor, G. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. Vogiatzis, D. Wang, J. Weare, M.J. Williamson, T. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. Harrison
"NWChem: Past, Present, and Future"
J. Chem. Phys. 2020, 152, 184102
10.1063/5.0004997
2020.05
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. J. Chem. 2020, 44, 6724-6731
10.1039/c9nj06449d
2020.04
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"
J. Am. Chem. Soc. 2020, 142, 5924-5928
10.1021/jacs.9b13756
2020.03
S. Banerjee, A. Draksharapu, P.M. Crossland, R. Fan, Y. Guo, M. Swart and 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"
J. Am. Chem. Soc. 2020, 142, 4285-4297
10.1021/jacs.9b12081
OpenData iochem-BD
10.19061/iochem-bd-4-15
2020.02
A.C. Castro, A. Romero-Rivera, S. Osuna, K.N. Houk and M. Swart
"Computational NMR spectra of o-benzyne and stable guests and their hemicarceplexes"
Chem. Eur. J. 2020, 26, 2626-2634
10.1002/chem.201904756
2020.01
F. Vlahovic, M. Gruden, S. Stepanovic, and M. Swart
"Density functional approximations for consistent spin and oxidation states of oxoiron complexes"
Int. J. Quant. Chem. 2020, 120, e26121
10.1002/qua.26121
OpenData iochem-BD
10.19061/iochem-bd-4-10
2019
2019.05
J.D. Steen, S. Stepanovic, M. Parvizian, J.W. de Boer, R. Hage, J. Chen, M. Swart, M. Gruden, and W.R. Browne
"Lewis vs Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation"
Inorg. Chem. 2019, 58, 14924-14930
10.1021/acs.inorgchem.9b02737
2019.04
R. Trammell, L. D’Amore, A. Cordova, P. Polunin, N. Xie, M.A. Siegler, P. Belanzoni, M. Swart, and I. Garcia-Bosch
"Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2"
Inorg. Chem. 2019, 58, 7584-7592
10.1021/acs.inorgchem.9b00901
2019.03
A.C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M.A. Medrano, A. Gomez Quiroga, and M. Swart
"Four-Component Relativistic 31P NMR Calculations for trans Platinum(II) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations"
Dalton Trans. 2019, 48, 8076-8083
10.1039/c9dt00570f
2019.02
S. Stepanovic, M. Zlatar, M. Swart and M. Gruden
"The irony of manganocene - an interplay between the Jahn-Teller effect and close lying electronic and spin states"
J. Chem. Inf. Model. 2019, 59, 1806-1810
10.1021/acs.jcim.8b00870
2019.01
X. Engelmann, D.D. Malik, T. Corona, K. Warm, E.R. Farquhar, M. Swart, W. Nam and K. Ray
"Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide"
Angew. Chem. Int. Ed. 2019, 58, 4012-4016
10.1002/anie.201812758
2018
2018.07
K. Rajabimoghadam, Y. Darwish, U. Bashir, D. Pitman, S. Eichelberger, M. Siegler, M. Swart and I. Garcia-Bosch
"Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-bonding Groups"
J. Am. Chem. Soc. 2018, 140, 16625-16634
10.1021/jacs.8b08748
2018.06
J. Chen, A. Draksharapu, D. Angelone, D. Unjaroen, S.K. Padamati, R. Hage, M. Swart, C. Duboc and W.R. Browne
"H2O2 Oxidation by FeIII-OOH Intermediates and its Impact on Catalytic Efficiency"
ACS Catal. 2018, 8, 9665-9674
10.1021/acscatal.8b02326
2018.05
T. Hamlin, M. Swart and F.M. Bickelhaupt
"Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents and Solvent"
ChemPhysChem 2018, 19, 1315-1330
10.1002/cphc.201701363
2018.04
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. 2018, 24, 5246-5252
10.1002/chem.201704622
2018.03
F. Vlahovic, M. Gruden and M. Swart
"Rotating iron and titanium sandwich complexes"
Chem. Eur. J. 2018, 24, 5070-5073
10.1002/chem.201704829
OpenData iochem-BD
10.19061/iochem-bd-4-11
10.19061/iochem-bd-4-12
2018.02
M.L. Merlini, G.J.P. Britovsek, M. Swart and 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 Catal. 2018, 8, 2944-2958
10.1021/acscatal.7b03559
2018.01
P. Pirovano, A.R. Berry, M. Swart and A.R. McDonald
"Indirect evidence for a NiIII-oxyl oxidant in the reaction of a NiII complex with peracid"
Dalton Trans. 2018, 47, 246-250
10.1039/c7dt03316h
2017
2017.05
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, 56, 14384-14388
10.1002/anie.201707872
2017.04
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
10.1039/c7ob01814b
OpenData iochem-BD
10.19061/iochem-bd-4-14
2017.03
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
10.1021/jacs.7b04158
2017.02
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
10.1039/c7cp00397h
2017.01
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
10.1021/acs.inorgchem.6b02378
2016
2016.04
M. Swart and M. Gruden
"Spinning around in transition-metal chemistry"
Acc. Chem. Res. 2016, 49, 2690-2697
10.1021/acs.accounts.6b00271
2016.03
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
10.1021/jacs.6b08406
2016.02
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
10.1021/jacs.6b07633
2016.01
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
10.1039/C6DT00625F
2015
2015.05
M. Swart and M. Costas (Eds.)
Spin states in biochemistry and inorganic chemistry: Influence on Structure and Reactivity, M. Swart, M. Costas (Eds.), Wiley, 2015
10.1002/9781118898277
2015.04
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
10.2298/JSC150611068G
2015.03
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
10.1016/j.poly.2015.01.024
2015.02
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
10.1002/chem.201406485
2015.01
M. Swart and P.Th. van Duijnen
"Rapid determination of polarizability exaltation in fullerene-based nanostructures"
J. Mater. Chem. C 2015, 3, 23-25
10.1039/c4tc02060j
2014
2014.11
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
10.1080/00958972.2014.972389
2014.10
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
10.1016/j.ejmech.2014.06.079
2014.09
Y. Horbatenko, J.P. Perez, P. Hernández, M. Swart and M. Solà
"Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite"
J. Phys. Chem. C 2014, 118, 21952-21962
10.1021/jp504432a
2014.08
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
10.1021/cg500717n
2014.07
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
10.1039/c3cp55488k
2014.06
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
10.1039/c4cs00040d
2014.05
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
10.1039/c4ob00427b
2014.04
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
10.1002/chem.201304685
2014.03
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
10.1039/c3tc32475c
2014.02
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
10.1021/ci400718m
See:
Addition/Correction: DOI 10.1021/acs.jcim.5b00390;
Updated supporting information file;
Amber files: F2S4OX.frcmod, F2S4RED.frcmod, F3S4OX.frcmod, F3S4RED.frcmod, F4S4OX.frcmod, F4S4RED.frcmod
2014.01
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
10.1002/cphc.201300934
2013
2013.16
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
10.1021/ic401752n
2013.15
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
10.1002/chem.201302202
2013.14
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
10.1021/jp406071d
2013.13
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
10.1039/c3cc44505d
2013.12
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. Int. Ed. 2013, 52, 9275-9278:
10.1002/anie.201303636
2013.11
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
10.1080/00268976.2013.793832
Trygve Helgaker issue
2013.10
M. Swart
"A new family of hybrid density functionals"
Chem. Phys. Lett. 2013, 580, 166-171
10.1016/j.cplett.2013.06.045
2013.09
M. Swart and F.M. Bickelhaupt
"Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H− + CH4 → CH4 + H−"
Molecules 2013, 18, 7726-7738
10.3390/molecules18077726
2013.08
M. Swart
"A change in oxidation state of iron: scandium is not innocent"
Chem. Commun. 2013, 49, 6650-6652
10.1039/c3cc42200c
2013.07
M.P. Johansson and M. Swart
"Intramolecular Halogen-Halogen Bonds"
Phys. Chem. Chem. Phys. 2013, 15, 11543-11553
10.1039/c3cp50962a
2013.06
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
10.1016/j.ica.2013.04.017
2013.05
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
10.1039/c2cp43735j
Bunsentagung 2013: "Theory meets Spectroscopy" issue
2013.04
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
10.1002/chem.201203517
2013.03
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
10.1002/chem.201203376
2013.02
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
10.1039/c2cc38390j
2013.01
M. Swart
"Spin states of (bio)inorganic systems: successes and pitfalls"
Int. J. Quant. Chem. 2013, 113, 2-7
10.1002/qua.24255
Perspective
2012
2012.10
A.C. Castro, M.P. Johansson, G. Merino and M. Swart
"Chemical bonding in supermolecular flowers"
Phys. Chem. Chem. Phys. 2012, 14, 14905-14910
10.1039/c2cp42045g
Predicting new molecules by quantum chemical methods issue
2012.09
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
10.1016/j.comptc.2012.06.003
2012.08
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
-
Theoretical and Computational Chemistry issue
2012.07
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
10.1002/chem.201103593
See my blog-entry on "The longest project so far.."
2012.06
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
10.1002/cbdv.201200058
ICBIC"15 issue
2012.05
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
10.1002/chem.201200940
Selected as VIP paper, highlighted in Angew. Chem. and in Cesca's TeraFlop magazine ( Oct. 2012, p. 6-7)
2012.04
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
10.1002/chem.201103701
2012.03
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
10.1021/ct300044x
2012.02
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
10.1103/PhysRevB.85.155143
2012.01
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
10.1039/c2cc17210k
2011
2011.09
M.P. Johansson and M. Swart
"Subtle effects control the polymerisation mechanism in α-diimine iron catalysts"
Dalton Trans. 2011, 40, 8419-8428
10.1039/c1dt10045a
2011.08
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
10.1002/ffj.2057
2011.07
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
10.1039/c0cc04707d
2011.06
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
10.1039/c1cp20646j
Multiscale Modeling issue
2011.05
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
10.1021/jp1091575
2011.04
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
10.1002/qua.22855
Sylvio Canuto issue
2011.03
M. Swart, M. Solà and F.M. Bickelhaupt
"Inter- and intramolecular dispersion interactions"
J. Comput. Chem. 2011, 32, 1117-1127
10.1002/jcc.21693
2011.02
Ll. Armangué, M. Solà and M. Swart
"Nuclear shieldings with the SSB-D functional"
J. Phys. Chem. A 2011, 115, 1250-1256
10.1021/jp108327c
2011.01
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
10.1039/c0cp01594f
Perspective
2010
2010.09
M. Swart
"The minimum polarizability principle for spin states"
J. Comp. Meth. Sci. Engin. (Kielich issue) 2010, 10, 609-614
10.3233/jcm-2010-0347
2010.08
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
10.1021/jp1049765
Mark Ratner Festschrift issue
2010.07
M.P. Johansson and M. Swart
"Magnetizabilities at self-interaction corrected density functional theory level"
J. Chem. Theory Comput. 2010, 6, 3302-3311
10.1021/ct100235b
2010.06
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
10.1021/ct100454c
2010.05
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
10.1021/jp102712z
2010.04
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
10.1007/s00775-009-0611-8
2010.03
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
10.1002/chem.200902728
2010.02
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
10.1007/s00214-009-0634-9
prof. Suhai Festschrift issue
2010.01
M. Güell, M. Solà and M. Swart
"Spin-state splittings of iron(II) complexes with trispyrazolyl ligands"
Polyhedron 2010, 29, 84-93
10.1016/j.poly.2009.06.006
Young Investigator issue
2009
2009.10
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
10.1002/chem.200901224
2009.09
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
10.1002/cphc.200900480
2009.08
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
10.1063/1.3213193
2009.07
M. Swart, M. Solà and F.M. Bickelhaupt
"Switching between OPTX and PBE exchange functionals"
J. Comp. Meth. Sci. Engin. 2009, 9, 69-77
10.3233/jcm-2009-0230
2009.06
F. Feixas, M. Solà and M. Swart
"Chemical bonding and aromaticity in metalloporphyrins"
Can. J. Chem. 2009, 87, 1063-1073
10.1139/V09-037
Tom Ziegler issue
2009.05
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. Int. Ed. 2009, 48, 3285-3287
10.1002/anie.200900057
2009.04
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
10.1002/jcc.21086
2009.03
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
10.1021/ja8048783
2009.02
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
10.1039/b813152j
2009.01
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
10.1002/chem.200801476
2008
2008.05
M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theory Comput. 2008, 4, 2057-2066
10.1021/ct800277a
2008.04
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
10.1021/jp803441m
2008.03
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
10.1021/ja711167v
2008.02
M. Swart and F.M. Bickelhaupt
"QUILD: QUantum-regions Interconnected by Local Descriptions"
J. Comput. Chem. 2008, 29, 724-734
10.1002/jcc.20834
2008.01
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
10.1021/jp7104665
2007
2007.06
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Nucleophilic Substitution at Phosphorus Centers (SN2@P)"
ChemPhysChem 2007, 8, 2452-2463
10.1002/cphc.200700488
2007.05
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
10.1007/s00894-007-0239-y
2007.04
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
10.1002/ejic.200700228
2007.03
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
10.1002/jcc.20653
2007.02
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
10.1021/jp0646271
2007.01
M. Swart
"Metal-ligand bonding in metallocenes: differentiation between spin state, electrostatic and covalent bonding"
Inorg. Chim. Acta 2007, 360, 179-189
10.1016/j.ica.2006.07.073
"Inorganic Chemistry - The Next Generation" issue
2006
2006.08
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
10.1021/ja0606529
2006.07
M. Swart and P.Th. van Duijnen
"DRF90: a Polarizable Force Field"
Molec. Simul. 2006, 32, 471-484
10.1080/08927020600631270
2006.06
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
10.1016/j.cplett.2006.06.057
2006.05
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
10.1002/jcc.20431
2006.04
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
10.1002/qua.21043
Jaap Snijders issue
2006.03
M. Swart and F.M. Bickelhaupt
"Optimization of strong and weak coordinates"
Int. J. Quant. Chem. 2006, 106, 2536-2544
10.1002/qua.21049
Jaap Snijders issue
2006.02
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
10.1021/ct0502460
2006.01
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
10.1016/j.bmc.2005.10.020
2005
2005.07
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
10.1021/ic050224o
2005.06
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
10.1021/ja051729g
2005.05
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
10.1021/jo050132g
2005.04
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
10.1021/jp0441442
2005.03
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
10.1016/j.cplett.2004.12.092
2005.02
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
10.1002/cbic.200400244
2005.01
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
10.1063/1.1831271
2004
2004.06
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
10.1021/ja045276b
2004.05
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
10.1016/j.jmb.2004.09.056
2004.04
M. Swart, A.W. Ehlers and K. Lammertsma
"Performance of the OPBE exchange-correlation functional"
Mol. Phys. 2004, 102, 2467-2474
10.1080/0026897042000275017
Nicholas Handy issue
2004.03
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
10.1021/jp049043i
2004.02
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
10.1007/s00894-003-0165-6
2004.01
M. Swart, J.G. Snijders and P.Th. van Duijnen
"Polarizabilities of amino acid residues"
J. Comp. Meth. Sci. Engin. 2004, 4, 419-425
10.3233/jcm-2004-4317
2003
2003.03
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)
10.1007/s00214-003-0443-5
2003.02
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
10.1023/A:1023811829286
2003.01
M. Swart
"AddRemove: A new link model for use in QM/MM studies"
Int. J. Quant. Chem. 2003, 91, 177-183
10.1002/qua.10463
2002
2002.05
M. Swart
"Density Functional Theory Applied To Copper Proteins"
PhD-thesis, 2002, September 10, Rijksuniversiteit Groningen
11370/d02a5351-01df-47c3-9360-c35667ac17be (handle.net)
2002.04
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
10.1063/1.1522374
2002.03
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
10.1063/1.1512278
2002.02
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
10.1063/1.1494418
2002.01
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
10.1063/1.1436463
2001
2001.02
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
10.1021/jp002955+
2001.01
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
10.1002/1096-987X(20010115)22:1%3C79::AID-JCC8>3.0.CO;2-B
1999
1999.03
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
10.1002/(SICI)1097-461X(1999)75:4/5%3C709::AID-QUA38>3.0.CO;2-N
1999.02
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
10.1016/S0166-1280(98)00551-X
1999.01
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
10.1016/S0166-1280(98)00350-9
1998
1998.01
P.Th. van Duijnen and M. Swart
"Molecular and atomic polarizabilities : Thole's model Revisited"
J. Phys. Chem. A 1998, 102, 2399-2407
10.1021/jp980221f
1997
1997.01
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
10.1016/S0368-2048(97)00048-0