In press

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i20xx.xx
M. Swart and P.Th. van Duijnen
"Polarizable force fields"
In A course on Biomolecular Simulations, J. Villà Freixa (Ed.), Huygens Editorial, Ch. 12, in press
xx-xx

2022

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2022.01
M. Swart
"Quantum-mechanics approaches in bioinorganic chemistry: targeting the oxidation state"
In Advances in Computational Bioinorganics: From Description to Prediction, J.D. Marechal (Ed.), Wiley, 2022; accepted

2021

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2021.01
A.C. Castro and M. Swart
"Recent advances in computational NMR spectrum prediction"
In Computational Techniques for Analytical Chemistry and Bioanalysis, P.B. Wilson, M. Grootveld (Eds.), Royal Society of Chemistry, 2021; Ch. 2, 41-68 Abstract
10.1039/9781788015882-00041

2020

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2020.01
M. Swart
"Dealing with spin states in computational organometallic catalysis"
In New Directions in the Modeling of Organometallic Reactions, A. LLedos, G. Ujaque (Eds.), Springer, 2020; (Topics in Organometallic Chemistry Vol. 67); Ch. 8, p. 191-226 Abstract
10.1007/3418_2020_49

2019

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2019.01
M. Gruden, W.R. Browne, M. Swart, C. Duboc
"Computational vs. experimental spectroscopy for transition-metals"
In Transition metals in coordination environments: computational chemistry and catalysis viewpoints, E. Broclawik, T. Borowski, M. Radon (Eds.), Springer, 2019; Ch. 6, 161-183 Abstract
10.1007/978-3-030-11714-6_6

2015

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2015.04
M. Costas and M. Swart
"Summary and Outlook"
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
10.1002/9781118898277.ch17

2015.03
C. Daul, M. Zlatar, M. Gruden-Pavlovic and M. Swart
"Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States"
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
10.1002/9781118898277.ch2

2015.02
M. Swart and M. Costas
"General Introduction to Spin States"
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
10.1002/9781118898277.ch1

2015.01
M. Garcia-Borràs, S. Osuna, J.M. Luis, M. Swart and M. Solà
"Understanding the Exohedral Functionalization of Endohedral Metallofullerenes"
In Exotic Properties of Carbon Nanomatter, M.V. Putz, O. Ori (Eds.), Springer Verlag, Berlin-London-New York, 2015, Ch. 4, p. 67-99 Abstract
10.1007/978-94-017-9567-8_4

2011

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2011.01
S. Osuna, M. Swart and M. Solà
"The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective"
In Carbon Bonding and Structures: Advances in Physics and Chemistry, M.V. Putz (Ed.), Springer Verlag, Berlin-London-New York, 2011, Ch. 4, p. 57-78 Abstract
10.1007/978-94-007-1733-6_4

2010

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2010.02
M. Swart, M. Güell and M. Solà
"Accurate description of spin states and its implications for catalysis"
In "Quantum Biochemistry: Electronic structure and biological activity"; Matta, C.F. (Ed.); Wiley, 2010, Vol. 2, Ch. 19, p. 551-583 Abstract
10.1002/9783527629213.ch19

2010.01
M. Swart, M. Solà and F.M. Bickelhaupt
"Constraining optimized exchange"
In "Handbook of Computational Chemistry Research"; C.T. Collett, C.D. Robson (Ed.); Nova Science, 2010, 97-125 Abstract
-

2008

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2008.01
P.Th. van Duijnen, M. Swart and L. Jensen
"The Discrete Reaction Field approach for calculating solvent effects"
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
10.1007/978-1-4020-8270-2_3

1999

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1999.01
P.Th. van Duijnen, M. Swart and F.C. Grozema
"QM/MM calculation of (hyper-)polarizabilities with the Direct Reaction Field approach"
In ACS Symp. Series 1999, 712, 220-232 Abstract
10.1021/bk-1998-0712.ch014