OBITUARY
Piet van Duijnen
Chemistry professor and creator of the Direct Reaction Field approach died on May 14th 2024, aged 86
Suddenly something happened at the start of a lecture. He didn't realize what was going on, but he noticed that his right arm and leg were not moving. It was much later that he discovered that he could not utter a single word, except for garbling and the occasional curse. Aphasia is the most terrible disease because the brain works normally, except the body cannot speak or read. Paralysis disappeared after a few days and he found that he could still operate a Macintosh. This became his lifeline over the years, helping him to play crosswords and, later, Snood, and recover his speech without swapping vowels (fallboot vs. football), consonants (foolbat), or syllables (bootfall). And of course, run calculations on chemistry.
In theory, he was way ahead of his time because he started early with his DRF approach to study how different parts of biomolecules talk to each other. And not just two parts sending messages without listening to the other, which was the standard way of doing things. Instead, he had the molecules talk to each other through his polarizable force field, which required each to listen and respond to what the other had to say and adjust accordingly. This reflected his own philosophy, which largely developed around people and interacting with them.
He spent much of his time with horses. He had endless respect for these beautiful creatures. He kept them for decades, training them, learning from them and helping others enjoy their presence. One day while riding along the beaches of one of the small islands in the north of the Netherlands, the horse refused to take one more step. Only after cursing the horse and endlessly encouraging it to move forward did he realize that the horse remembered exactly where they had entered the beach. And now it was time to go home, back to the stables. So, he let go, let the horse guide him while he enjoyed the ride.
One day - while taking out hay for the horses from the attic - he fell, breaking his ankle and foot. It could have been much worse, as the unfortunate fatal accident of his former PhD student Theo Thole had proven when he fell down the stairs. His was a rough time for months, but eventually the bones healed enough that he could walk again. And look after the horses. And walk the dog. This seemed to be the story of his life. Ups and downs, but always getting back up again.
The setbacks had an impact on his behavior, which was sometimes experienced as critical and very direct. He had no problem expressing his opinion regardless of whether the other party would like the message or not. But he was also very supportive, often going against the tide. Especially if he felt that injustice was done, choosing to support the supposed "underdog".
This was how people close to him knew him best, a very kind, warm and honest man, always trying to help others. Like the time he stepped aside to get a deserving young scientist a job. Likewise, his students received his full support as long as they met his basic criteria of being independent and proactive. Those who did not meet these were only supported until they completed their undergraduate degrees, but did not receive the lifelong loyalty reserved for his true descendants.
He continued to model chemistry to the end, attempting to improve Thole's model for polarizability and obtain chemical properties directly from electron density. This continued while he was in the hospital enjoying Bach, Mozart and others. He spent more time there than he wanted in recent years, but he knew he would eventually return home, back to his loving family.
Full publication list Piet Th. van Duijnen
Please contact Marcel Swart (at marcel.swart@gmail.com) if you would like to receive a reprint of any of these publications
P.Th. van Duijnen and T. Höhle
"De behandeling van het periodiek systeem en de chemische binding op het VWO"
Faraday Cahier 1969, 277
-
D. Cook and P.Th. van Duijnen
"Molecular integrals in terms of ellipsoidal gaussian-type orbitals"
Chem. Phys. Lett. 1971, 8, 201-207
: 10.1016/0009-2614(71)80014-3
P.Th. van Duijnen and D. Cook
"Ab initio calculations with small ellipsoidal gaussian basis sets. I"
Mol. Phys. 1971, 21, 475-483
: 10.1080/00268977100101651
P.Th. van Duijnen and D. Cook
"Ab initio calculations with small ellipsoidal gaussian basis sets. II"
Mol. Phys. 1971, 22, 637-647
: 10.1080/00268977100102901
P.Th. van Duijnen
"Ellipsoidal gaussian orbitals in approximate ab initio calculations on polyatomic molecules"
PhD thesis, Univ. Amsterdam, 1972
ark:/88238/b1990026782150205131
P.Th. van Duijnen
"Molecular integrals over generalized gaussian basis sets"
Int. J. Quant. Chem. 1974, 8, 179-191
: 10.1002/qua.560080205
H. Hogeveen, P. Kwant, J. Postma and P.Th. van Duijnen
"Electronic spectra of pyramidal dications, (CCH3)62+ and (CH)62+."
Tetr. Lett. 1974, 15, 4351-4354
10.1016/S0040-4039(01)92161-6
P.Th. van Duijnen and T. Höhle
"Behandeling van atoombouw, periodiek systeem en chemische binding in het VWO"
Faraday Cahier 1975
-
P.Th. van Duijnen, P. van der Ploeg, H. Hogeveen and W.F.J. Huurdeman
"Some factors concerning Diels-Alder reactivity of hydrocarbons containing unsaturatively bridged small rings."
Tetr. Lett. 1975, 16, 573-576
: 10.1016/S0040-4039(00)71924-1
R. Broer, P.Th. van Duijnen and W. Nieuwpoort
"Ab initio molecular orbital studies on the active site of papain"
Chem. Phys. Lett. 1976, 42, 525-529
: 10.1016/0009-2614(76)80668-9
R. Broer, P.Th. van Duijnen and W.C. Nieuwpoort
"On the mechanism of papain action"
In "Exploring the Chemical Bond: New developments (A76)" conference (Amsterdam, 1976), 1976, p. 9, Eur. Phys. Soc.
-
W.G.J. Hol, P.Th. van Duijnen and H.J.C. Berendsen
"The α-helix dipole and the properties of proteins"
Nature 1978, 273, 443-446
: 10.1038/273443a0
W.C. Nieuwpoort, D. Post and P.T.v. Duijnen
"Calibration constant for Mössbauer isomer shifts derived from ab initio self-consistent-field calculations on octahedral FeF6 and Fe(CN)6 clusters"
Phys. Rev. B 1978, 17, 91-98
: 10.1103/PhysRevB.17.91
P.Th. van Duijnen, B. Thole and W. Hol
"On the role of the active site helix in papain, an ab initio molecular orbital study"
Biophys. Chem. 1979, 9, 273-280
: 10.1016/0301-4622(79)85010-3
P.Th. van Duijnen, B.T. Thole, R. Broer and W.C. Nieuwpoort
"Active‐site α‐helix in papain and the stability of the ion pair RS− ··· ImH+ . Ab initio molecular orbital study"
Int. J. Quant. Chem. 1980, 17, 651-671
: 10.1002/qua.560170407
B.T. Thole and P.Th. van Duijnen
"On the quantum mechanical treatment of solvent effects"
Theoret. Chim. Acta 1980, 55, 307-318
: 10.1007/BF00549429
P.Th. van Duijnen and P.J.C. Aerts
"De chemische binding zonder orbitals"
Chemisch Magazine 1980, 302
-
P.J.C. Aerts and P.Th. van Duijnen
"De chemische binding in het VWO"
Chemisch Magazine 1980, 308
-
O. Tapia and P.Th. van Duijnen
"Polarization field effects on model H-bonded systems. An ab initio MO-SCRF study of CH3SH/NH3 and CH3OH/NH3"
In "Simulaton of Enzyme catalysis", P.Th. van Duijnen and W.G.J. Hol (Eds.), 1980, CECAM
-
B.T. Thole and P.Th. van Duijnen
"Treatment of solvation effects"
In "Simulaton of Enzyme catalysis", P.Th. van Duijnen and W.G.J. Hol (Eds.), 1980, CECAM
-
P.Th. van Duijnen
"On the inactivity of thiol-subtilisin: The role of the intramolecular electric field"
Biophys. Chem. 1981, 13, 133-139
: 10.1016/0301-4622(81)80012-9
P.Th. van Duijnen and B. Thole
"The α-helix as an ion channel. An ab initio molecular orbital study"
Chem. Phys. Lett. 1981, 83, 129-133
: 10.1016/0009-2614(81)80304-1
P.Th. van Duijnen
"Quantum Chemistry and Enzymes"
J. Mol. Catal. 1981, 11, 263-273
: 10.1016/0304-5102(81)87014-9
P.Th. van Duijnen
"Quantumchemie en biomoleculen,"
SON 1981
-
P.Th. van Duijnen
"Het kwantummechanische molecuul model"
In "Wiskundige modellen", J. van den Boogert (Ed.), 1981, Stichting Teleac, p. 252-255
-
P.Th. van Duijnen
"Ab initio berekeningen als numeriek experiment"
Chemisch Magazine 1981, 401
-
P.Th. van Duijnen and B.T. Thole
"Cooperative effects in α‐helices: An ab initio molecular‐orbital study"
Biopolym. 1982, 21, 1749-1761
: 10.1002/bip.360210906
B. Thole and P.Th. van Duijnen
"The direct reaction field Hamiltonian: Analysis of the dispersion term and application to the water dimer"
Chem. Phys. 1982, 71, 211-220
: 10.1016/0301-0104(82)87020-1
P.Th. van Duijnen and B.T. Thole
"Electric fields of α-helices"
In "Studies in physical and theoretical chemistry", 1982, Vol. 18, p. 347-
-
P.Th. van Duijnen and B.T. Thole
"Environmental effects on proton transfer. Ab initio calculations on systems in a semi-classical, polarizable environment"
In "Quantum Theory of Chemical Reactions", R. Daudel, A. Pullman, L. Salem and A. Veillard (Eds.), 1982, D. Reidel Publishing, p. 85-95
10.1007/978-94-015-6918-7_6
R.J. van der Wal, P.Th. van Duijnen and A. Vos
"Note on the oxygen lone-pair densities observed intrans -2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C8 H16 O2 .1/2H2 O"
Acta Cryst. B 1983, 39, 646-647
: 10.1107/S0108768183003109
B. Thole and P.Th. van Duijnen
"Reaction field effects on proton transfer in the active site of actinidin"
Biophys. Chem. 1983, 18, 53-59
: 10.1016/0301-4622(83)80026-X
M. Remko and P.Th. van Duijnen
"Ab initio investigations on the local anesthetics procaine, lidocaine and heptacaine"
J. Mol. Str. (THEOCHEM) 1983, 105, 1-10
: 10.1016/0166-1280(83)80027-X
M. Remko and P.Th. van Duijnen
"Ab initio investigations of local anesthetic-phospholipid model membrane interactions"
J. Mol. Str. (THEOCHEM) 1983, 104, 451-457
: 10.1016/0166-1280(83)80195-X
B.T. Thole and P.Th. van Duijnen
"A general population analysis preserving the dipole moment"
Theoret. Chim. Acta 1983, 63, 209-221
: 10.1007/BF00569246
B.T. Thole, P.Th. van Duijnen and J.C. de Jager
"Ab initio calculations with the direct reaction field Hamiltonian"
In "Structure and dynamics: Nucleic Acids and Proteins", E. Clementi, R.H. Sarma (Eds.), 1983, Adenine Press, p. 95-104
ISBN 9780940030046
M. Remko, I. Sekerka and P.Th. van Duijnen
"Quantum‐Chemical Study of Phenylcarbamates with Local Anesthetic Activity"
Arch. Pharmaz. 1984, 317, 45-53
: 10.1002/ardp.19843170110
P.Th. van Duijnen, J.C. De Jager and B.T. Thole
"Do parallel β‐strands have dipole moments? An ab initio molecular‐orbital‐direct reaction field study"
Biopolym. 1985, 24, 735-745
: 10.1002/bip.360240502
M. Remko, P.Th. van Duijnen, I. Sekerka, J. Cizmárik
"Ab initio and PCILO investigations of local anaesthetic-model membrane interactions"
Drugs Exp. Clin. Res. 1986, 12, 739-741
: PMID: 3792202
P.Th. van Duijnen
"Quantum chemistry and enzymes: a next step"
Enzyme 1986, 36, 93-100
PMID: 3792298
P.Th. van Duijnen
"Computed structure/function relationships of proteins and their possible model dependence"
In "Theoretical chemistry of biological systems" (Studies in physical and theoretical chemistry, Vol. 41), G. Naray-Szabo (Eds.), 1986, Elsevier, p. 101-
ISBN 0444425977
P.Th. van Duijnen, M. Dupuis and B.T. Thole
"On the quantum mechanical treatment of solvent effects. II: Comparison of exact and expanded field operators"
In "IBM Technical Report KGN-38", 1986, IBM Sheffield
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J. Rullmann and P.Th. van Duijnen
"Analysis of discrete and continuum dielectric models; application to the calculation of protonation energies in solution"
Mol. Phys. 1987, 61, 293-311
: 10.1080/00268978700101151
J. Rullmann and P.Th. van Duijnen
"A polarizable water model for calculation of hydration energies"
Mol. Phys. 1988, 63, 451-475
: 10.1080/00268978800100321
J. Rullmann, M. Bellido and P.Th. van Duijnen
"The active site of papain"
J. Mol. Biol. 1989, 206, 101-118
: 10.1016/0022-2836(89)90527-5
S.J. Picken, W.F. van Gunsteren, P.Th. van Duijnen and W.H. de Jeu
"A molecular dynamics study of the nematic phase of 4-n-pentyl-4′-cyanobiphenyl"
Liq. Cryst. 1989, 6, 357-371
: 10.1080/02678298908029087
P.Th. van Duijnen and J.A.C. Rullmann
"Intermolecular interactions with the direct reaction field method"
Int. J. Quant. Chem. 1990, 38, 181-189
: 10.1002/qua.560380213
H. van der Werff, P.Th. van Duijnen and A.J. Pennings
"Deformation energetics of chain defects of polyethylene"
Macromolecules 1990, 23, 2935-2940
: 10.1021/ma00213a020
J.A.C. Rullmann and P.Th. van Duijnen
"Potential energy models of biological macromolecules: a case for ab initio quantum chemistry"
In "CRC Reports in Molecular Theory", 1990, Vol. 1, p. 1-21
-
J.P. Dijkman and P.Th. van Duijnen
"Papain in aqueous solution and the role of Asp-158 in the mechanism: AnAb InitioSCF +DRF +BEM study"
Int. J. Quantum Chem. 1991, 40, 49-59
: 10.1002/qua.560400710
A.H. de Vries and P.Th. van Duijnen
"Theoretical calculation of tautomer equilibria of 4-substituted imidazoles in the gas phase and in solution"
Biophys. Chem. 1992, 43, 139-147
: 10.1016/0301-4622(92)80028-4
P.Th. van Duijnen, A.H. Juffer and H.P. Dijkman
"Quantum chemistry in the condensed phase: an extended direct reaction field approach"
J. Mol. Str. (THEOCHEM) 1992, 260, 195-205
: 10.1016/0166-1280(92)87043-Y
M. Remko, S. Scheiner and P.Th. van Duijnen
"Ab initio investigations of interactions between models of local anesthetics and polar groups of membranes"
In "QSAR in design of bioactive compounds", M. Kuchar (Ed.), 1992, J.R. Prous Science Publishers, p. 83-
ISBN 84 86973 56 2
A.H. De Vries, P.Th. van Duijnen and A.H. Juffer
"Success and pitfalls of the dielectric continuum model in quantum chemical calculations"
Int. J. Quantum Chem. 1993, 48, 451-466
: 10.1002/qua.560480844
P.Th. van Duijnen
"Embedding in quantum chemistry: the direct reaction field approach"
In "New challenges in computional quantum chemistry", R. Broer, P.J.C. Aerts and P.S. Bagus (Eds.), 1994, Dept. of Chemical Physics and Material Science, Univ. Groningen, p. 71-84
ISBN 9789036704281
S. Shaik, S. Schleyer, F. Francl, W. Williams, H. Houk, R. Reynolds, M. Mitchell, B. Borden, M. Michl, Q. Quapp, T. Truhlar, S. Schlegel, S. Stachó, K. Karplus, M. McDouall, N. Nguyen, B. Bán, S. Stone, T. Tomasi, P.Th. van Duijnen, B. Butler, O. Olivucci, S. Simons, N. Nakamura, B. Bally, W. Walsh, and S. Wilson
"General discussion"
J. Chem. Soc., Faraday Trans. 1994, 90, 1605-1616
: 10.1039/ft9949001605
S. Shaik, S. Schleyer, F. Francl, W. Williams, H. Houk, R. Reynolds, M. Mitchell, B. Borden, M. Michl, Q. Quapp, T. Truhlar, S. Schlegel, S. Stachó, K. Karplus, M. McDouall, N. Nguyen, B. Bán, S. Stone, T. Tomasi, P.Th. van Duijnen, B. Butler, O. Olivucci, S. Simons, N. Nakamura, B. Bally, W. Walsh, and S. Wilson
"General discussion"
J. Chem. Soc., Faraday Trans. 1994, 90, 1799-1810
: 10.1039/ft9949001799
P.Th. van Duijnen and A.H. De Vries
"Utopia dielectrica"
Int. J. Quantum Chem. 1995, 56, 523-531
: 10.1002/qua.560560855
A.H. De Vries, P.Th. van Duijnen, A.H. Juffer, J.A.C. Rullmann, J.P. Dijkman, H. Merenga and B.T. Thole
"Implementation of reaction field methods in quantum chemistry computer codes"
J Comput Chem 1995, 16, 37-55
: 10.1002/jcc.540160105
Erratum:J Comput Chem 1995, 16, 1445-1446
: 10.1002/jcc.540161113
R.W. Zijlstra, P.Th. van Duijnen and A.H. de Vries
"Polarization of the excited states of twisted ethylene in a non-symmetrical environment"
Chem. Phys. 1996, 204, 439-446
: 10.1016/0301-0104(95)00426-2
A.H. De Vries and P.Th. van Duijnen
"Solvatochromism of the π*←n transition of acetone by combined quantum mechanical?classical mechanical calculations"
Int. J. Quantum Chem. 1996, 57, 1067-1076
: 10.1002/(SICI)1097-461X(1996)57:6<1067::AID-QUA5>3.0.CO;2-R
P.Th. van Duijnen and A.H. de Vries
"Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules"
Int. J. Quantum Chem. 1996, 60, 1111-1132
: 10.1002/(SICI)1097-461X(1996)60:6<1111::AID-QUA2>3.0.CO;2-2
R. Duchateau, C.T. van Wee, A. Meetsma, P.Th. van Duijnen and J.H. Teuben
"Ancillary Ligand Effects in Organoyttrium Chemistry: Synthesis, Characterization and Electronic Structure of Bis(benzamidinato)yttrium Compounds"
Organometallics 1996, 15, 2279-2290
: 10.1021/om950813%2B
P.Th. van Duijnen
"Theo Thole as a Ph.D. “student”"
J. El. Spec. Rel. Phen. 1997, 86, 17-21
: 10.1016/s0368-2048(97)00044-3
A.H. de Vries, P.Th. van Duijnen, R.W. Zijlstra and M. Swart
"Thole's interacting polarizability model in computational chemistry practice"
J. El. Spec. Rel. Phen. 1997, 86, 49-55
: 10.1016/s0368-2048(97)00048-0
M.T. Nguyen, G. Raspoet, L.G. Vanquickenborne and P.Th. van Duijnen
"How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide?"
J. Phys. Chem. A 1997, 101, 7379-7388
: 10.1021/jp9701045
R.W.J. Zijlstra, P.Th. van Duijnen, B.L. Feringa, T. Steffen, K. Duppen and D.A. Wiersma
"Excited-State Dynamics of Tetraphenylethylene: Ultrafast Stokes Shift, Isomerization and Charge Separation"
J. Phys. Chem. A 1997, 101, 9828-9836
: 10.1021/jp971763k
R. Duchateau, T. Tuinstra, E.A.C. Brussee, A. Meetsma, P.T. van Duijnen, and J.H. Teuben
"Alternatives for Cyclopentadienyl Ligands in Organoyttrium Chemistry: Bis(N ,O -bis(tert -butyl)(alkoxydimethylsilyl)amido)yttrium Compounds"
Organometallics 1997, 16, 3511-3522
: 10.1021/om9610861
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) 1998, 458, 11-17
: 10.1016/S0166-1280(98)00350-9
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
F.C. Grozema and P.Th. van Duijnen
"Solvent Effects on the π* ←n Transition of Acetone in Various Solvents: Direct Reaction Field Calculations"
J. Phys. Chem. A 1998, 102, 7984-7989
: 10.1021/jp980557p
A. Dros, R. Zijlstra, P.Th. van Duijnen, A. Spek, H. Kooijman and R. Kellogg
"Unusual conformational aspects of some novel chiral non-racemic pyridinyl-2-phosphonates"
Tetrahedr. 1998, 54, 7787-7812
: 10.1016/S0040-4020(98)00414-1
F.C. Grozema, R.W. Zijlstra and P.Th. van Duijnen
"Many-body interactions calculated with the direct reaction field model"
Chem. Phys. 1999, 246, 217-227
: 10.1016/S0301-0104(99)00198-6
M. Remko and P.Th. van Duijnen
"The gas-phase acidities of substituted dithiosilanoic acids (X–SiSSH, X=H, F, Cl, OH, NH2 and CH3)"
Chem. Phys. Lett. 1999, 308, 242-248
: 10.1016/S0009-2614(99)00602-8
F.C. Grozema, R.W.J. Zijlstra, M. Swart and P.Th. van Duijnen
"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<709::AID-QUA38>3.0.CO;2-N
P.Th. van Duijnen, F. 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
R.W.J. Zijlstra, W.F. Jager, B. de Lange, P.Th. van Duijnen, B.L. Feringa, H. Goto, A. Saito, N. Koumura and N. Harada
"Chemistry of Unique Chiral Olefins. 4. Theoretical Studies of the Racemization Mechanism oftrans - andcis -1,1‘,2,2‘,3,3‘,4,4‘-Octahydro-4,4‘-biphenanthrylidenes"
J. Org. Chem. 1999, 64, 1667-1674
: 10.1021/jo982381t
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
10.1021/bk-1998-0712.ch014
M. Remko, M. Smieško and P.Th. van Duijnen
"Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R − M(=X) XH (M = C, Si; X = O, S; R = H, F, CI, OH, NH2 and CH3)"
Mol. Phys. 2000, 98, 709-714
: 10.1080/00268970009483340
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<79::AID-JCC8>3.0.CO;2-B
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%2B
R. Telesca, H. Bolink, S. Yunoki, G. Hadziioannou, P.Th. van Duijnen, J.G. Snijders, H.T. Jonkman and G.A. Sawatzky
"Density-functional study of the evolution of the electronic structure of oligomers of thiophene: Towards a model Hamiltonian"
Phys. Rev. B 2001, 63, 155112
: 10.1103/PhysRevB.63.155112
L. Jensen, P.Th. van Duijnen, J.G. Snijders and D.P. Chong
"Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60"
Chem. Phys. Lett. 2002, 359, 524-529
: 10.1016/S0009-2614(02)00739-X
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
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
P.Th. van Duijnen, A.H. de Vries, M. Swart and F. 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
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
F.C. Grozema, P.Th. van Duijnen, Y.A. Berlin, M.A. Ratner and L.D.A. Siebbeles
"Intramolecular Charge Transport along Isolated Chains of Conjugated Polymers: Effect of Torsional Disorder and Polymerization Defects"
J. Phys. Chem. B 2002, 106, 7791-7795
: 10.1021/jp021114v
L. Jensen, P.Th. van Duijnen and J.G. Snijders
"A discrete solvent reaction field model within density functional theory"
J. Chem. Phys. 2003, 118, 514-521
: 10.1063/1.1527010
L. Jensen, P.Th. van Duijnen and J.G. Snijders
"A discrete solvent reaction field model for calculating molecular linear response properties in solution"
J. Chem. Phys. 2003, 119, 3800-3809
: 10.1063/1.1590643
L. Jensen, P.Th. van Duijnen and J.G. Snijders
"A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution"
J. Chem. Phys. 2003, 119, 12998-13006
: 10.1063/1.1627760
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
M. Swart, J.G. Snijders and P.Th. van Duijnen
"Polarizabilities of amino acid residues"
J. Comp. Meth. Sci. Eng. 2004, 4, 419-425
: 10.3233/jcm-2004-4317
F.C. Grozema, P.Th. van Duijnen, L.D.A. Siebbeles, A. Goossens and S.W. de Leeuw
"Electronic Structure of Thienylene Vinylene Oligomers: Singlet Excited States, Triplet Excited States, Cations and Dications"
J. Phys. Chem. B 2004, 108, 16139-16146
: 10.1021/jp048445n
L. Jensen and P.Th. van Duijnen
"Refractive index and third‐order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field model"
Int. J. Quant. Chem. 2005, 102, 612-619
: 10.1002/qua.20440
L. Jensen and P.Th. van Duijnen
"The first hyperpolarizability of p-nitroaniline in 1,4-dioxane: A quantum mechanical/molecular mechanics study"
J. Chem. Phys. 2005, 123, 074307
: 10.1063/1.1999633
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
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
L. Jensen, M. Swart, P.Th. van Duijnen and J. Autschbach
"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
P.Th. van Duijnen and T.L. Netzel
"Explicit Solvent DRF INDOs/CIS Computations of Charge Transfer State Energetics in a Pyrenyldeoxyuridine Nucleoside Model"
J. Phys. Chem. A 2006, 110, 2204-2213
: 10.1021/jp0542221
M. Swart and P.Th. van Duijnen
"DRF90: a polarizable force field"
Mol. Simul. 2006, 32, 471-484
: 10.1080/08927020600631270
L. Jensen and P.Th. van Duijnen
"The Discrete Solvent Reaction Field model: A Quantum mechanics/Molecular mechanics model for calculating nonlinear optical properties of molecules in the condensed phase"
In "Atoms, molecules and clusters in electric fields. Theoretical approaches to the calculation of electric polarizability", G. Maroulis (Eds.), 2006, Imperial College Press, London, p. 283-325
10.1142/9781860948862_0008
P.Th. van Duijnen, S.N. Greene and N.G.J. Richards
"Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution"
J. Chem. Phys. 2007, 127, 045105
: 10.1063/1.2751164
M. Remko, P.Th. van Duijnen and C. von der Lieth
"Structure and stability of Li(I) and Na(I) – Carboxylate, sulfate and phosphate complexes"
J. Mol. Str. (THEOCHEM) 2007, 814, 119-125
: 10.1016/j.theochem.2007.03.004
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
10.1007/978-1-4020-8270-2_3
G.J. Linker, P.H. van Loosdrecht, P.Th. van Duijnen and R. Broer
"Comparison of ab initio molecular properties of EDO-TTF with the properties of the (EDO-TTF)2PF6 crystal"
Chem. Phys. Lett. 2010, 487, 220-225
: 10.1016/j.cplett.2010.01.026
P.Th. van Duijnen and M. Swart
"On the ‘Atomic’ Polarizabilities in Small Si Clusters and the Dielectric Constant of Bulk Silicon"
J. Phys. Chem. C 2010, 114, 20547-20555
: 10.1021/jp1049765
M. Remko, P.Th. van Duijnen and R. Broer
"Molecular structure of basic oligomeric building units of heparan-sulfate glycosaminoglycans"
Struct. Chem. 2010, 21, 965-976
: 10.1007/s11224-010-9633-7
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
L. van het Goor, P.Th. van Duijnen, C. Koper, L.W. Jenneskens, R.W.A. Havenith and F. Hartl
"π-dimerization of pleiadiene radical cations at low temperatures revealed by UV–vis spectroelectrochemistry and quantum theory"
J. Solid State Electrochem. 2011, 15, 2107-2117
: 10.1007/s10008-011-1532-3
G.J. Linker, P.Th. van Duijnen, P.H.M. van Loosdrecht and R. Broer
"Off-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles"
J. Phys. Chem. A 2012, 116, 7219-7227
: 10.1021/jp303967s
Correction: J. Phys. Chem. A 2022, 126, 5231
: 10.1021/acs.jpca.2c05059
M. Remko, R. Broer and P.Th. van Duijnen
"How acidic are monomeric structural units of heparin?"
Chem. Phys. Lett. 2013, 590, 187-191
: 10.1016/j.cplett.2013.10.062
M. Remko, P.Th. van Duijnen and R. Broer
"Structure and stability of complexes of charged structural units of heparin with arginine and lysine"
RSC Adv. 2013, 3, 1789-1796
: 10.1039/c2ra22062h
M. Remko, P.Th. van Duijnen and R. Broer
"Effect of metal ions (Li+, Na+, K+, Mg2+ and Ca2+) and water on the conformational changes of glycosidic bonds in heparin oligosaccharides"
RSC Adv. 2013, 3, 9843-9853
: 10.1039/c3ra40566d
M. Remko, R. Broer, A. Remková and P.Th. van Duijnen
"Acidity and metal (Mg2+, Ca2+, Zn2+) affinity of l-γ-carboxyglutamic acid and its peptide analog"
Chem. Phys. Lett. 2014, 614, 214-219
: 10.1016/j.cplett.2014.09.042
P.Th. van Duijnen, H.D. de Gier, R. Broer and R.W. Havenith
"The behaviour of charge distributions in dielectric media"
Chem. Phys. Lett. 2014, 615, 83-88
: 10.1016/j.cplett.2014.10.003
M. Remko, R. Broer, A. Remková and P.Th. van Duijnen
"How strong are Ca2+–heparin and Zn2+–heparin interactions?"
Chem. Phys. Lett. 2015, 621, 12-17
: 10.1016/j.cplett.2014.12.018
G.J. Linker, P.Th. van Duijnen, P.H. van Loosdrecht and R. Broer
"Theoretical study of the ground state of (EDO-TTF)2PF6"
Comp. Theor. Chem. 2015, 1069, 105-111
: 10.1016/j.comptc.2015.07.009
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
G.J. Linker, P.H.M. van Loosdrecht, P.Th. van Duijnen and R. Broer
"Periodic Hartree–Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)2 PF6 "
Phys. Chem. Chem. Phys. 2015, 17, 30371-30377
: 10.1039/c5cp05187h
M. Remko, R. Broer, A. Remková and P.Th. van Duijnen
"Structure and stability of complexes of agmatine with some functional receptor residues of proteins"
Chem. Phys. Lett. 2017, 673, 44-49
: 10.1016/j.cplett.2017.02.006
G.J. Linker, P.Th. van Duijnen, P.H.M. van Loosdrecht and R. Broer
"The thermal metal-insulator phase transition in (EDO-TTF)2-PF6"
Mol. Phys. 2017, 115, 2180-2184
: 10.1080/00268976.2016.1263765
G.J. Linker, P.Th. van Duijnen and R. Broer
"Understanding Trends in Molecular Bond Angles"
J. Phys. Chem. A 2020, 124, 1306-1311
: 10.1021/acs.jpca.9b10248
G.J. Linker, M. Swart and P.Th. van Duijnen
"Atomic radii derived from the expectation values <r2> and <r4>"
in preparation/submitted, 2024