For a publication analysis, go to my
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Publications
***
2013 ***
74. A. Ciesielski, S. Haar, G. Paragi, Z. Kupihar, Z. Kele, S. Masiero, C. Fonseca Guerra,
F. M. Bickelhaupt, G. P. Spada, L. Kovacs, P. Samori
Supramolecular H-bonded Porous Networks at Surfaces: Exploiting Primary and Secondary Interactions in a Bi-component.
Phys. Chem. Chem. Phys. 2013, 15, online
73. H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt
Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies.
J. Am. Chem. Soc. 2013, 135, 4483-4491
72. A. Bényei, J. Szolomájer, G. Paragi, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kupihár,
G. Batta, A. Ciesielski, S. Haar, P. Samori, G. P. Spada, Lajos Kovács
Self-Assembly of 3-Substututed Xanthines in Solid Phase and at Solid-Liquid Interface.
Langmuir, online
71. G. Paragi, J. Szolomajer, Z. Kupihar, G. Batta, Z. Kele, P. Padar, B. Penke, H. Zijlstra,
C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs
Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies.
In: Self-Assembled Guanosine Structures for Molecular Electronic Devices (COST Reference No: 1177);
W. Fritzsche, L. Spindler, Eds.; RSC Publishing: Cambridge, 2013, pp. 179-193
70. G. Paragi, Zoltán Kupihár, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovács
Supramolecular ring structures of 7-methylguanine: a computational study of its self-
assembly and anion binding.
Molecules, 2013, 18, 225-235
69. H. Szatylowicz, T. Krygowski, C. Fonseca Guerra, F. M. Bickelhaupt
Complexes of 4-Substituted Phenolates with HF and HCN: Energy Decomposition and
Electronic Structure Analyses of Hydrogen Bonding.
J. Comput. Chem. A, 2013, 34, 696-705
***
2012 ***
68. J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs.
Comput. Theor. Chem., 2012, 998, 57-63
67. J. Wu, P. Eduard, S. Thiyagarajan, L. Jasinska-Walc, A. Rozanski, C. Fonseca Guerra,
B. A. J. Noordover, J. van Haveren, D. S. van Es, C. E. Koning
Semi-crystalline Polyesters Based On A Novel Renewable Building Block.
Macromolecules 2012, 45, 5069-5080
66. J. Weiß, B. Theis, S. Metz, C. Burschka,
C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes
with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural
Characterization in the Solid State and in Solution.
Eur. J. Inorg. Chem. 2012, 3216-3228
65. C. Kobelt, C. Burschka, R. Bertermann,
C. Fonseca Guerra, F. M. Bickelhaupt, R Tacke
Synthesis and Structural Characterisation of Neutral Pentacoordinate
Silicon(IV) Complexes with a Tridentate Dianionic N,N,S Chelate
Ligands.
Dalton Trans., 2012, 41, 2148-2162
64. S. B. A. de Beer, L. A. H.
van Bergen, K. Keijzer, V. Rea, H. Venkataraman, C. Fonseca Guerra,
F. M. Bickelhaupt, N. P. E. Vermeulen, J. N. M. Commandeur, D. P.
Geerke
The role of plasticity in computational rationalization studies
on regioselectivity in testosterone hydroxylation by Cytochrome
P450 BM3 mutants.
Curr. Drug Metab., 2012, 13, 155-166.
***
2011 ***
63.
C. Fonseca Guerra, H. Zijlstra, G. Paragi, F. M. Bickelhaupt
Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not
Resonance Assistance, Causes Cooperativity in Guanine Quartets.
Chem. Eur. J., 2011, 17, 12612-12622.
62. C. Fonseca Guerra, Z. Szekeres,
F. M. Bickelhaupt
Remote Communication in DNA-Based Nanoswitch.
Chem. Eur. J. (communication) 2011, 17, 8816-8818.
61. D. A. Megger, C. Fonseca Guerra, J. Hoffmann, B. Brutschy, F.
M. Bickelhaupt, J. Müller
Contiguous Metal-Mediated Base Pairs Comprising Two AgI Ions.
Chem. Eur. J. 2011, 17, 6533-6544.
60. K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Chimeric GNA/DNA metal-mediated base pairs.
Chem. Comm. 2011, 47, 11041-11043.
59. J. Poater, M. Swart, C. Fonseca
Guerra, F. M. Bickelhaupt
Selectivity in DNA Replication. Interplay of Steric Shape, Hydrogen
Bonds, π-Stacking and Solvent Effects.
Chem. Commun. 2011, 47, 7326-7328.
58. D. A. Megger, C. Fonseca
Guerra, F. M. Bickelhaupt, J. Müller
Silver(I)-Mediated Hoogsteen-type
Base Pairs.
J. Biol. Inorg. Chem. 2011, 105, 1398-1404.
57. J. M. Ruiz, C. Fonseca Guerra and F. M. Bickelhaupt
t-Butyl Cation Affinities of
Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic
Center.
J. Phys. Chem. A 2011, 115, 8310-8315.
56. J. M. Ruiz, R. J. Mulder,
C. Fonseca Guerra, F. M. Bickelhaupt
Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides.
J. Comput. Chem. 2011, 32, 681-688.
55. J. Szolomájer, G.
Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele,
P. Pádár, Z. Kupihára, L. Kovács
3-Substituted Xanthines as Promising Candidates for Quadruplex Formation:
Computational, Synthetic and Analytical Studies.
New J. Chem. 2011, 35, 476-482.
54. G. Paragi, L. Kovács, Z. Kupihár, J. Szolomájer,
B. Penke, C. Fonseca Guerra, F. M. Bickelhaupt
Neutral and Positively Charged New Purine Tetramer Structures: A
Computational Study of Xanthine and Uric Acid Derivatives.
New J. Chem. 2011, 35, 119-126.
53. Jing Wu, Pieter Eduard, Jacco van Haveren, Daan S. van Es,
Cor E.Koning, Martin Lutz, Célia Fonseca Guerra
Novel isohexide derivatives: chiral building blocks from renewable
resources.
ChemSusChem 2011, 4, 599-603.
***
2010 ***
52. C. Fonseca Guerra, T. van der Wijst, M. Swart, J. Poater, F.
M. Bickelhaupt
Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected
DFT Study on the Differences in π-Stacking and Hydrogen-Bonding
Behavior.
Theoret. Chem. Acc. 2010, 125, 245-252.
51. T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra, F.
M. Bickelhaupt
Differential Stabilization of Adenine Quartets (A4) by Anions and
Cations.
J. Biol. Inorg. Chem. 2010, 15, 387-397.
50. R. Scheffelaar, M. Paravidino, A, Znabet, R. F. Schmitz, F.
J. J. de Kanter, M. Lutz, A. L. Spek, C. Fonseca Guerra, F. M. Bickelhaupt,
M. B. Groen, E. Ruijter, R. V. A. Orru
Scope and Limitations of an Efficient Four Component Reaction for
Dihydropyridin-2-ones.
J. Org. Chem. 2010, 75, 1723-1732.
49. F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
C(CN)5–: Transition State or Intermediate?
Mendeleev Commun. 2010, 20, 72-73.
48. R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt
Methyl Cation Affinities of Neutral and Anionic Maingroup-Element
Hydrides: Trends Across the Periodic Table and Correlation with
Proton Affinities.
J. Phys. Chem. A 2010, 114, 7604-7608.
***
2009 ***
47. T. van der Wijst, C. Fonseca
Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
Ditopic Ion-Pair Receptors Based on Stacked Nucleobase Quartets.
Angewandte Chemie, 2009, 121, 3335-3337. Angew. Chem. Int. Ed. 2009,
48, 3285-3287.
46. S. C. A. H. Pierrefixe, S. J. M. van Stralen, J. N. P. van Stralen,
C. Fonseca Guerra, F. M. Bickelhaupt
Hypervalent Carbon. "Freezing" the SN2 Transition State.
Angew. Chem. 2009, 121, 6591-6593; Angew. Chem. Int. Ed. 2009, 48,
6469-6471
45. T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt,
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.
44. M. Palusiak, C. Fonseca Guerra, F. M. Bickelhaupt
π-Electronic Communication through Mono- and Multinuclear Gold(I)
Complexes.
Int. J. Quantum Chem. 2009, 109, 2507-2519.
43. D. Hugas, S. Simon, M. Duran,
C. Fonseca Guerra, F. M. Bickelhaupt
Dihydrogen Bonding: Donor–Acceptor Bonding (AH•••HX)
versus H2 Molecule (A-H2-X).
Chem. Eur. J. 2009, 15, 5814-5822.
42. Z. Gomez-Sandoval, E. Pena, C. Fonseca Guerra, F. M. Bickelhaupt,
M. A. Mendez-Rojas, G. Merino
A Helicoid Ferrocene.
Inorg. Chem. (communication) 2009, 48, 2714-2716.
41. F. Zuliani, A. W. Götz, C. Fonseca Guerra, E. J. Baerends
Are III-V XH4YH4 materials suitable for hydrogen storage? –
A density functional study.
Phys. Rev. B, 2009, 79, 165106.
***
2008 ***
40. W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt
PyFrag – Streamlining your reaction path analysis.
J. Comput. Chem. 2008, 29, 312-315.
39. S. C. A. H. Pierrefixe, C.
Fonseca Guerra, F. M. Bickelhaupt
Hypervalent Silicon versus Carbon: Ball-in-a-Box Model.
Chem. Eur. J. 2008, 14, 819-828.
38. C. Fonseca Guerra, E. J.
Baerends, F. M. Bickelhaupt
Watson-Crick Base Pairs with Thiocarbonyl Groups: How Sulfur Changes
the Hydrogen Bonds in DNA.
Cent. Eur. J. Chem. 2008, 6, 15-21.
37. C. Fonseca Guerra, F. M. Bickelhaupt
DNA Replication. Polymerase-Induced Steric Fit in Concert with Watson-Crick
Hydrogen Bonding.
In: Computational Proteomics; M. J. Ramos, Ed.; Transworld Research
Network: Kerala, India, 2008, pp. 25-38.
36. G. Paragi, E. Szájli, F. Bogár, L. Kovács,
C. Fonseca Guerra, F. M. Bickelhaupt
Hydrogen Bonding of 3- and 5-Methyl-6-aminouracils with Natural
DNA Bases.
New J. Chem. 2008, 32, 1981-1987.
35. G. Barone, C. Fonseca Guerra, N. Gambino, A. Silvestri, A. Lauria,
A. M. Almerico, F. M. Bickelhaupt
Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study
of an Anticancer Drug.
J. Biomol. Struct. Dyn. 2008, 26, 115-130.
***
2007 ***
34. M. Swart, T. van der Wijst, C. Fonseca Guerra, F. M. Bickelhaupt
π–π Stacking Tackled with Density Functional Theory.
J. Mol. Model. 2007, 13, 1245-1257.
33. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Highly Polar Bonds and the Meaning of Covalency and Ionicity - Structure
and Bonding of Alkalimetal Hydride Oligomers.
Faraday Discuss. 2007, 135, 451-468.
32. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers.
J. Comput. Chem. 2007, 28, 238-250.
31. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Table Salt and other Alkalimetal Chloride Oligomers: Structure,
Stability and Bonding.
Inorg. Chem. 2007, 46, 5411-5418.
***
2006 ***
30. C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Supramolecular Switches Based on the GC Watson-Crick Pair. Effect
of Neutral and Ionic Substituents.
Chem. Eur. J. 2006, 12, 3032-3042.
29. C. Fonseca Guerra, T. van
der Wijst, F. M. Bickelhaupt
Nanoswitches Based on DNA Base Pairs. Why Adenine–Thymine
is Less Suitable than Guanine–Cytosine.
ChemPhysChem 2006, 7, 1971-1979.
28. C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, F. Wang
Adenine Tautomers: Relative Stabilities, Ionization Energies, and
Mismatch with Cytosine.
J. Phys. Chem. A 2006, 110, 4012-4020.
27. C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt
Orbital Interactions and Charge Redistribution in Weak Hydrogen
Bonds: the Watson-Crick GC mimic involving C–H Proton Donor
and F Proton Acceptor Groups.
Int. J. Quantum Chem. 2006, 106, 2428-2443.
26. C. Fonseca Guerra, F. M.
Bickelhaupt
Watson-Crick Hydrogen Bonds: Nature and Role in DNA Replication.
In: Modern Methods for Theoretical Physical Chemistry of Biopolymers;
E. B. Starikov, S. Tanaka, J. P. Lewis, Eds.; Elsevier: Amsterdam,
2006, 79-97.
25. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Structure and Bonding of Methyl Alkali Metal Molecules.
J. Mol. Model. 2006, 11, 563-568.
24. C. Fonseca Guerra, F. M.
Bickelhaupt
Substituent Effects on Hydrogen Bonds in DNA - A Kohn-Sham DFT Approach.
In: Computational Studies of RNA and DNA; J. Sponer, F. Lankas,
Eds.; Springer: Berlin, 2006, 2, 463-484.
23. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalence in Highly Polar Bonds. Structure and Bonding of Methyl
Alkalimetal Oligomers (CH3M)n (M = Li, Na, K, Rb; n = 1, 4).
J. Chem. Theory Comput. 2006, 2, 965-980.
22. T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt
Performance of Various Density Functionals for the Hydrogen Bonds
in DNA Base Pairs.
Chem. Phys. Lett. 2006, 426, 415-421.
21. S. Saha, F. Wang, C. Fonseca Guerra, F. M. Bickelhaupt
Outer Valence Orbital Response to Proton Transfer in Prototropic
Tautomeric Processes of Adenine.
J. Comput. Meth. Sci. Eng. 2006, 6, 251-267.
***
2005 ***
20. C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Substituent Effects on Hydrogen Bonding in Watson-Crick Base Pairs.
A Theoretical Study.
Struct. Chem. 2005, 16, 211-221.
19. K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt,
F. D. Lewis, Y. A. Berlin, M. A. Ratner, L. D. A. Siebbeles
Absolute Rates of Hole Transfer in DNA.
J. Am. Chem. Soc. 2005, 127, 14894-14903.
***
2004 ***
18. C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt
Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken,
Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis.
J. Comput. Chem 2004, 25, 189-210.
17. C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends
Hydrogen Bonding in Mimics of Watson-Crick Base Pairs involving
C–H Proton-Donor and F Proton-Acceptor Groups. A Theoretical
Study.
ChemPhysChem 2004, 5, 481-487.
16. M. Swart, C. Fonseca Guerra,
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. (communication) 2004, 126, 16718-16719.
***
2003 ***
15. C. Fonseca Guerra, F.M. Bickelhaupt
Orbital Interactions and Charge Redistribution in Weak Hydrogen
Bonds: the Watson-Crick AT Mimic Adenine–2,4-Difluorotoluene.
J . Chem. Phys. 2003, 119. 4262-4273.
14. K. Senthilkumar, F.C. Grozema, C. Fonseca Guerra, F.M. Bickelhaupt,
L.D.A. Siebbeles
Mapping the Sites for Selective Oxiadation of Guanines in DNA.
J. Am. Chem. Soc. 2003, 125, 13658-13659.
***
2002 ***
13. C. Fonseca Guerra, F.M. Bickelhaupt
Orbital interactions in strong and weak hydrogen bonds are essential
for DNA replication.
Angewandte Chemie 2002, 114, 2194-2197; Angew. Chem. Int. Ed. 2002,
41, 2092-2095.
12. C. Fonseca Guerra, F.M. Bickelhaupt, E.J. Baerends
Orbital Interactions in Hydrogen
Bonds Important for Cohesion in Molecular Crystals and Mismatched
Pairs of DNA Bases.
Cryst. Growth Des. 2002, 2, 239-245.
11. C. Fonseca Guerra, F.M. Bickelhaupt,
J.G. Snijders, E.J. Baerends,
Tackling DNA with Density Functional Theory: Development and Application
of Parallel and Order-N DFT Methods.
In: Comput. Chem.: Rev. Curr. Trends; Leszczynski, J., Ed.; World
Scientific Publisher: Singapore, 2002, Vol. 7, pp. 17-61.
10. V.P. Osinga, B.C. Oostenbrink, E. van Lenthe, C. Fonseca Guerra,
E.J. Baerends,
A Least Squares Multicenter Approach to Continuum wave Functions.
Chem. Phys. 2002, 284, 565-574.
***
2001 ***
9. G. te Velde, F.M. Bickelhaupt, S.J.A. van Gisbergen, C Fonseca
Guerra, E.J. Baerends, J.G. Snijders, T. Ziegler,
Chemistry with ADF.
J. Comput. Chem. 2001, 22, 931-967.
***
2000 ***
8. C. Fonseca Guerra, F. M. Bickelhaupt, Jaap Snijders and Evert
Jan Baerends
Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and
Experiment.
J. Am. Chem. Soc. 2000, 122, 4117-4128.
7. S.J.A. van Gisbergen, C. Fonseca
Guerra, and E.J. Baerends
Towards excitation energies and (hyper)polarizability calculations
of large molecules. Application of parallelization and linear scaling
techniques to time-dependent density functional response theory.
J. Comput. Chem. 2000, 21, 1511-1523.
***
1999 ***
6. C. Fonseca Guerra and F. M. Bickelhaupt
Charge Transfer Responsible for Characteristics of Hydrogen Bonding
in DNA Base Pairs.
Angew. Chem. 1999, 111, 3120-3122, Angew. Chem. Int. Ed. 1999, 38,
2942-2945.
5. C. Fonseca Guerra, F. M. Bickelhaupt, J. G.Snijders and E. J.
Baerends
The Nature of the Hydrogen Bond in DNA Base Pairs: the role of Charge
Transfer and Resonance Assistance.
Chem. Eur. J. 1999, 5, 3581-3594.
***
1998 ***
4. C. Fonseca Guerra, J.G. Snijders,
G. te Velde , E.J. Baerends
Towards an order-N DFT method
Theor. Chem. Acc. 1998, 99, 391-403.
***
1997 ***
3. M.J. de Groot, G.J. Bijloo, F.A.A. Van Acker, C. Fonseca Guerra,
J.G. Snijders, N.P. Vermeulen
Extension of a precictive substrate model for human cytochrome P4502D6
Xenobiotica 1997, 27 , 357-368.
***
1996 ***
2. F.M. Bickelhaupt, N.J.R. van Eikema Hommes, C. Fonseca Guerra,
E.J. Baerends
The carbon-lithium electron pair bond in (CH3Li)n (n=1, 2, 4)
Organometallics 1996, 15, 2923-2931.
***
1995 ***
1. C. Fonseca Guerra, O. Visser, J.G. Snijders, G. te Velde &
E.J. Baerends
Parallelisation of the Amsterdam Density Functional Program.
In: Methods and Techniques for
Computational Chemistry, E. Clementi and C. Corongiu, eds, p. 303-395,
STEF, Cagliari, 1995.
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