Submitted/revised: 8

2024

---

2024.13
E. O'Sullivan, N. Grobert and M. Swart
"Density Functional Theory Investigation of 2D Phase Separated Graphene / Hexagonal Boron Nitride Monolayers; Bandgap, Band Edge Positions and Photo-Activity"
J. Phys. Chem. C 2024, accepted
10.1021/acs.jpcc.4c61218
Open access: not-yet
Open data: not-yet

2024.12
D. Ye, T. Wu, A. Puri, D. Hebert, M. Siegler, M. Hendrich, M. Swart and I. Garcia-Bosch
"Enhanced PCET Reactivity by a Mononuclear Nickel(II)-Hydroxide Radical Complex"
Inorg. Chem. 2024, accepted
10.1021/acs.inorgchem.4c03370
Open access: not-yet
Open data: not-yet

2024.11
S. Goswami, K. Gill, X. Yin, M. Swart and I. Garcia-Bosch
"Cu-promoted ipso-hydroxylation of sp² bonds with concomitant aromatic 1,2-rearrangement involving a Cu-oxyl-hydroxo species"
Inorg. Chem. 2024, 63, 20675-20688
10.1021/acs.inorgchem.4c03304
Open access: 10.1021/acs.inorgchem.4c03304
Open data: 10.19061/iochem-bd-4-75

2024.10
L. Pagès, G. Kurpik, R. Mollfulleda, R. Abed Ali Abdine, A. Walczak, F. Monnier, M. Swart, A.R. Stefankiewicz, and M. Taillefer
"Copper-Catalysed Synthesis of (E)-Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand-Free Method"
ChemSusChem 2024, 17, e202401450
10.1002/cssc.202401450
Open access: 10.1002/cssc.202401450
Open data: 10.19061/iochem-bd-4-74

2024.09
D. Unjaroen, D.R. Duijnstee, M. Di Berto Mancini, J. Chen, R. Hage, M. Swart and W.R. Browne
"Role of Non-Redox Innocent Ligand Units in the Oxidation of Alcohols with H₂O₂ Catalyzed by μ-Oxido-diiron(III) bis-Phenolato Polypyridyl Complexes"
J. Inorg. Biochem. 2024, 260, 112698
10.1016/j.jinorgbio.2024.112698
Open access: 10.1016/j.jinorgbio.2024.112698
Open data: (not yet available)

2024.08
A. Santha Bhaskaran, D. Romero del Blanco, A. Romero-Rivera, S. Osuna and M. Swart
"Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C₃₆"
Chem. Eur. J. 2024, 30, e202401568
10.1002/chem.202401568
Open access: 10.1002/chem.202401568
Open data: 10.19061/iochem-bd-4-72
Cover:

2024.07
M. Swart, M. Reimann
"A benchmark study of dioxygen complexes based on coupled cluster and density functional theory"
SciPost Chem. 2024, 3, 001 (see also ChemRXiv-v2 for inclusion of CCSD(T) vs. DFT energies)
10.21468/SciPostChem.3.1.001, 10.26434/chemrxiv-2023-56kdv-v2
Open access: 10.21468/SciPostChem.3.1.001, 10.26434/chemrxiv-2023-56kdv-v2
Open data: 10.26434/chemrxiv-2023-56kdv-v2

2024.06
T. Wu, A. Puri, Y.L. Qiu, D. Ye, R. Sarma, Y. Wang, T. Kowalewski, M. Siegler, M. Swart, I. Garcia-Bosch
"Tuning the Thermochemistry and Reactivity of a Series of Cu-based 4H⁺/4e^– Electron-Coupled-Proton Buffers"
Inorg. Chem. 2024, 63, 9014-9025
10.1021/acs.inorgchem.4c00835
Open access: 10.1021/acs.inorgchem.4c00835
Open data: (not yet available)

2024.05
M. Jirasek, A. Sharma, J.R Bame, S.H.M. Mehr, N. Bell, S.M. Marshall, C. Mathis, A. MacLeod, G.J.T. Cooper, M. Swart, R. Mollfulleda, L. Cronin
"Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy"
ACS Centr. Sci. 2024, 10, 1054-1064
10.1021/acscentsci.4c00120
Open access: 10.1021/acscentsci.4c00120
Open data: (not yet available)

2024.04
A. Inchausti, R. Mollfulleda, M. Swart, J. Perles, S. Herrero, V.G. Baonza, M. Taravillo, A. Lobato
"Torsion effects beyond the δ bond and the role of π metal-ligand interactions"
Adv. Sci. 2024, 11, 2401293
10.1002/advs.202401293
Open access: 10.1002/advs.202401293
Open data: 10.19061/iochem-bd-4-68

2024.03
B. Chandra, F. Ahsan, Y. Sheng, M. Swart, L. Que, Jr.
"A Tale of Two Topological Isomers: Uptuning [Fe^IV(O)(Me₄cyclam)]²⁺ for Olefin Epoxidation"
Proc. Natl. Acad. Sci. USA 2024, 121, e2319799121
10.1073/pnas.2319799121
Open access: 10.1073/pnas.2319799121 (under embargo)
Open data: 10.19061/iochem-bd-4-65
News-items: eng, cat

2024.02
C.M. de Roo, A.S. Sardjan, R. Postmus, M. Swart, R. Hage, W.R. Browne
"Reaction of (N4Py)Fe with H₂O₂ and the relevance of its Fe(IV)=O species during and after H₂O₂ disproportionation"
ChemCatChem 2024, 16, e202301594
10.1002/cctc.202301594
Open access: 10.1002/cctc.202301594
Open data: (not yet available)

2024.01
A. Puri, A. McAninch, S. Shu, K. Rajabimoghadam, M.A. Siegler, M. Swart, I. Garcia-Bosch
"Geometric Control of Cu, Ni and Pd Complexes in the Solid State via Intramolecular H-Bonding Interactions"
Inorg. Chim. Acta 2024, 561, 121844
10.1016/j.ica.2023.121844
Open access: (until Jan 7, 2024)
Open data: (not yet available)

2023

---

2023.05
R. Kumar, F. Ahsan, A. Awasthi, M. Swart, A. Draksharapu
"Generation of Ru(III)-hypochlorite with resemblance to heme dependent haloperoxidase enzyme"
Dalton Trans. 2023, 52, 12552-12559
10.1039/d3dt02028b
Open access: 10.1039/d3dt02028b
Open data: 10.19061/iochem-bd-4-60

2023.04
E. Jaimes–Romano, H. Valdés, S. Hernández-Ortega, R. Mollfulleda, M. Swart, D. Morales-Morales
"C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]"
J. Catal. 2023, 426, 247-256
10.1016/j.jcat.2023.07.001
Open access: 10.1016/j.jcat.2023.07.001
Open data: 10.19061/iochem-bd-4-59

2023.03
F.F. Martins, M. Swart
"Electronic properties and redox chemistry of N confused metalloporphyrins"
J. Porphyr. Phthalocya. 2023, 27, 1320-1329
10.1142/S1088424623500918
Open access: 10.1142/S1088424623500918
Open data: 10.19061/iochem-bd-4-55

2023.02
E. Díaz-Cervantes, J. Robles, M. Solà and M. Swart
"The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study"
Phys. Chem. Chem. Phys. 2023, 25, 8043-8049
10.1039/d2cp04872h
Open access: 10.1039/d2cp04872h
Open data: (not yet available)

2023.01
M. Bhadra, T. Albert, A. Franke, V. Josef, I. Ivanović-Burmazović, M. Swart, P. Moënne-Loccoz, K. Karlin
"Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono and Dinitrosyl Species en route to a Cupric Hyponitrite Intermediate"
J. Am. Chem. Soc. 2023, 145, 2230-2242
10.1021/jacs.2c09874
Open access: PMC10122266
Open data: 10.19061/iochem-bd-4-35

2022

---

2022.02
T. Wu, K. Rajabimoghadam, A. Puri, D.D. Hebert, Y.L. Qiu, S. Eichelberger, M.A. Siegler, M. Swart, M.P. Hendrich and I. Garcia-Bosch
"A 4H⁺ /4e^– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex"
J. Am. Chem. Soc. 2022, 144, 16905-16915
10.1021/jacs.2c05454
Open access: PMC10123533
Open data: (not yet available)

2022.01
C. Souilah, S.A.V. Jannuzzi, D. Demirbas, S. Ivlev, M. Swart, S. DeBeer and A. Casitas
"Synthesis of Fe(III) and Fe(IV) Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano-Transfer One-Electron Oxidants"
Angew. Chem. Int. Ed. 2022, 61, e202201699
10.1002/anie.202201699
Open access: 10.1002/anie.202201699
Open data: 10.19061/iochem-bd-4-38

2021

---

2021.03
A. Brinkmeier, K.E. Dalle, L. D'Amore, R.A. Schulz, S. Dechert, S. Demeshko, M. Swart and F. Meyer
"Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions"
J. Am. Chem. Soc. 2021, 143, 17751-17760
10.1021/jacs.1c08645
Open access: DuGiDoc
Open data: 10.19061/iochem-bd-4-33

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
Open access: 10.1002/zaac.202100092
Open data: 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
Open access: 10.1002/anie.202015896
Open data: 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 S_N2/E2 Competition"
Chem. Eur. J. 2020, 26, 15538-15548
10.1002/chem.202003831
Open access: 10.1002/chem.202003831
Open data: (not yet available)
Cover:

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
Open access: 10.26434/chemrxiv.12673100
Open data: (not yet available)
Tutorial on (spin-resolved) Charge Displacement Function at SCM

2020.08
M. Swart
"Bond orders in metalloporphyrins"
Theor. Chem. Acc. 2020, 139, 160
10.1007/s00214-020-02667-z
Open access: ReadCube
Open data: 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
Open access: DuGiDoc
Open data: (not yet available)

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
Open access: arXiv
Open data: (not yet available)

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
Open access: AAM
Open data: (not yet available)

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
Open access: AAM
Open data: (not yet available)

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 Fe^IV₂(μ-O)₂ core"
J. Am. Chem. Soc. 2020, 142, 4285-4297
10.1021/jacs.9b12081
Open access: PMC7136037
Open data: 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
Open access: http://hdl.handle.net/10256/17347
Open data: (not yet available)
Cover:

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
Open access: 10.26434/chemrxiv.8969741.v1
Open data: 10.19061/iochem-bd-4-10
Cover:

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
Open access: 10.1021/acs.inorgchem.9b02737
Open data: (not yet available)

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
Open access: PMC6603193
Open data: (not yet available)

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
Open access: AAM
Open data: (not yet available)
Back-cover:

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
Open access: Serbia
Open data: (not yet available)
Cover:

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: PMC6645702
Open data: (not yet available)

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 Fe^III-OOH Intermediates and its Impact on Catalytic Efficiency"
ACS Catal. 2018, 8, 9665-9674
10.1021/acscatal.8b02326
Open access: 10.1021/acscatal.8b02326
Open data: (not yet available)

2018.05
T. Hamlin, M. Swart and F.M. Bickelhaupt
"Nucleophilic Substitution (S_N2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents and Solvent"
ChemPhysChem 2018, 19, 1315-1330
10.1002/cphc.201701363
Open access: 10.1002/cphc.201701363
Open data: (not yet available)
Cover:

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
Open access: 10.1002/chem.201704622
Open access: PMC5969107
Open data: (not yet available)

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
Open access: 10.1002/chem.201704829
Open data: 10.19061/iochem-bd-4-11
Open data: 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
Open access: http://hdl.handle.net/10256/15856
Open data: (not yet available)

2018.01
P. Pirovano, A.R. Berry, M. Swart and A.R. McDonald
"Indirect evidence for a Ni^III-oxyl oxidant in the reaction of a Ni^II complex with peracid"
Dalton Trans. 2018, 47, 246-250
10.1039/c7dt03316h
Open access: AAM
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
Frontispiece:

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
Open access: 10.1039/c7ob01814b
Open data: 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
Open access: 10.1021/jacs.7b04158
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
Back-cover:

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1021/acs.accounts.6b00271
Open data: (not yet available)

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
Open access: PMC5119486
Open data: (not yet available)

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 Fe^IV-Oxo Complex with Protons and Oxidants"
J. Am. Chem. Soc. 2016, 138, 13143-13146
10.1021/jacs.6b07633
Open access: PMC5110122
Open data: (not yet available)

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 Mn^II 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
Open access: (not yet available)
Open data: (not yet available)

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 Table of contents

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
Open access: 10.2298/JSC150611068G
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: PMC4401485
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1039/c4ob00427b
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
Cover:

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
Open access: 10.1039/c3tc32475c
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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 I_h-C₈₀ Endohedral Metallofullerenes"
Chem. Eur. J. 2013, 19, 14931-14940
10.1002/chem.201302202
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
Back-cover:

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: AAM
Open data: (not yet available)

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
Open access: 10.3390/molecules18077726
Open data: (not yet available)

2013.08
M. Swart
"A change in oxidation state of iron: scandium is not innocent"
Chem. Commun. 2013, 49, 6650-6652
10.1039/C3CC42200C
Open access: (not yet available)
Open data: (not yet available)

2013.07
M.P. Johansson and M. Swart
"Intramolecular Halogen-Halogen Bonds"
Phys. Chem. Chem. Phys. 2013, 15, 11543-11553
10.1039/C3CP50962A
Open access: 10.1039/c3cp50962a
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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@C_2v-C₈₂: Regioselectivity and Product Stability"
Chem. Eur. J. 2013, 19, 4468-4479
10.1002/chem.201203517
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1002/qua.24255
Open data: (not yet available)
Perspective
Cover:
Interview

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
http://www.jmcs.org.mx/PDFS/V56/3/13.-%20Poater.pdf
Open access: Mex. Chem. Soc.
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)
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): D_5h vs I_h Isomer and Influence of the Metal Cluster"
Chem. Eur. J. 2012, 18, 8944-8956
10.1002/chem.201200940
Open access: (not yet available)
Open data: (not yet available)
Cover:
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@D_3h-C₇₈. Comparison with D_3h-C₇₈ and M₃N@D_3h-C₇₈ (M = Sc and Y) Reactivity"
Chem. Eur. J. 2012, 18, 7141-7154
10.1002/chem.201103701
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

2012.01
S. Osuna, A. Rodríguez-Fortea, J.M. Poblet, M. Solà and M. Swart
"Product Formation in the Prato Reaction on Sc₃N@D_5h-C₈₀: Preference for [5,6]-Bonds and not Pyracylenic Bonds"
Chem. Commun. 2012, 48, 2486-2488
10.1039/c2cc17210k
Open access: (not yet available)
Open data: (not yet available)
Cover:

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Corrigendum
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
Cover:
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
Open access: (not yet available)
Open data: (not yet available)

2010.08
P.Th. van Duijnen and M. Swart
"On the "Atomic" Polarizabilities in Small Si_n Clusters and the dielectric constant of "bulk" silicon."
J. Phys. Chem. C 2010, 114, 20547-20555
10.1021/jp1049765
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

2010.06
M. Swart, M. Solà and F.M. Bickelhaupt
"Density Functional Calculations of E2 and S_N2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy"
J. Chem. Theory Comput. 2010, 6, 3145-3152
10.1021/ct100454c
Open access: (not yet available)
Open data: (not yet available)

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
Open access: http://hdl.handle.net/10256/16587
Open data: (not yet available)

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
Open access: 10.1007/s00775-009-0611-8
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1007/s00214-009-0634-9
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

2009.08
M. Swart, M. Solà and F.M. Bickelhaupt
"A new all-round DFT functional based on spin states and S_N2 barriers"
J. Chem. Phys. 2009, 131, 094103
10.1063/1.3213193
Open access: 10.1063/1.3213193
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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 Pt^II Complexes"
Chem. Eur. J. 2009, 15, 209-218
10.1002/chem.200801476
Open access: (not yet available)
Open data: (not yet available)

2008

---

2008.05
M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theory Comput. 2008, 4, 2057-2066
10.1021/ct800277a
Open access: (not yet available)
Open data: (not yet available)

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
Open access: http://hdl.handle.net/10256/16574
Open data: (not yet available)

2008.03
S. Osuna, M. Swart, J.M. Campanera, J.M. Poblet and M. Solà
"Chemical Reactivity of D_3h C₇₈ (Metallo)Fullerene: Regioselectivity Changes Induced by Sc₃N Encapsulation"
J. Am. Chem. Soc. 2008, 130, 6206-6214
10.1021/ja711167v
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

2007

---

2007.06
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Nucleophilic Substitution at Phosphorus Centers (S_N2@P)"
ChemPhysChem 2007, 8, 2452-2463
10.1002/cphc.200700488
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1007/s00894-007-0239-y
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
"Inorganic Chemistry - The Next Generation" issue

2006

---

2006.08
M.A. van Bochove, M. Swart and F.M. Bickelhaupt
"Nucleophilic substitution at phosphorus (S_N2@P): Disappearance and reappearance of reaction barriers"
J. Am. Chem. Soc. 2006, 128, 10738-10744
10.1021/ja0606529
Open access: (not yet available)
Open data: (not yet available)

2006.07
M. Swart and P.Th. van Duijnen
"DRF90: a Polarizable Force Field"
Molec. Simul. 2006, 32, 471-484
10.1080/08927020600631270
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: http://hdl.handle.net/10256/8419
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: 10.1016/j.jmb.2004.09.056
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)
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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Erratum
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

2002

---

2002.05
M. Swart
"Density Functional Theory Applied To Copper Proteins"
PhD-thesis, 2002, September 10, Rijksuniversiteit Groningen
Overview PhD thesis

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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+
Open access: (not yet available)
Open data: (not yet available)

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%3E3.0.CO;2-B
Open access: (not yet available)
Open data: (not yet available)

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%3E3.0.CO;2-N
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)

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
Open access: (not yet available)
Open data: (not yet available)