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Célia Fonseca Guerra - Publications

Affiliations: 
2015- Vrije Universiteit Amsterdam, Amsterdam, Netherlands 
Area:
Applied Theoretical Chemistry & Supramolecular Quantum Biochemistry
Website:
http://www.few.vu.nl/~guerra/
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90 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Maessen SJD, Lekanne Deprez S, Vermeeren P, van den Bersselaar BWL, Lutz M, Heuts JPA, Fonseca Guerra C, Palmans ARA. Structure-property relationships to direct the dynamic properties of acylsemicarbazide-based materials. Polymer Chemistry. PMID 39669554 DOI: 10.1039/d4py01296h  0.326
2024 Nieuwland C, van Dam AN, Bickelhaupt FM, Fonseca Guerra C. Urea hydrogen-bond donor strengths: bigger is not always better. Physical Chemistry Chemical Physics : Pccp. PMID 39660363 DOI: 10.1039/d4cp04042b  0.669
2024 de Azevedo Santos L, Vermeeren P, Bickelhaupt FM, Fonseca Guerra C. "Hydridic Hydrogen-Bond Donors" Are Not Hydrogen-Bond Donors. Journal of the American Chemical Society. PMID 39225132 DOI: 10.1021/jacs.4c07821  0.66
2024 de Azevedo Santos L, Wagner T, Visscher K, Nitsch J, Bickelhaupt FM, Fonseca Guerra C. The nature of metallophilic interactions in closed-shell d-d metal complexes. Physical Chemistry Chemical Physics : Pccp. 26: 20928-20936. PMID 39046093 DOI: 10.1039/d4cp00250d  0.583
2024 de Azevedo Santos L, van der Voort S, Burema SR, Fonseca Guerra C, Bickelhaupt FM. Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 25: e202300918. PMID 38169096 DOI: 10.1002/cphc.202300918  0.636
2023 Nieuwland C, Verdijk R, Fonseca Guerra C, Bickelhaupt FM. More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity. Chemistry (Weinheim An Der Bergstrasse, Germany). e202304161. PMID 38117278 DOI: 10.1002/chem.202304161  0.61
2023 Nieuwland C, Almacellas D, Veldhuizen MM, de Azevedo Santos L, Poater J, Fonseca Guerra C. Multiple hydrogen-bonded dimers: are only the frontier atoms relevant? Physical Chemistry Chemical Physics : Pccp. PMID 38054332 DOI: 10.1039/d3cp05244c  0.377
2023 de Azevedo Santos L, van der Voort S, Burema SR, Fonseca Guerra C, Bickelhaupt FM. Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202300480. PMID 37864778 DOI: 10.1002/cphc.202300480  0.666
2023 Almacellas D, Fonseca Guerra C, Poater J. Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization. Organic & Biomolecular Chemistry. PMID 37830458 DOI: 10.1039/d3ob01391j  0.4
2023 Nieuwland C, Vermeeren P, Bickelhaupt FM, Fonseca Guerra C. Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis. Journal of Computational Chemistry. PMID 37403918 DOI: 10.1002/jcc.27184  0.638
2023 Nieuwland C, Lekanne Deprez S, de Vries C, Fonseca Guerra C. Chalcogen Atom Size Dictates Stability of Benzene-1,3,5-Triamide Polymers: Overlooked Role of Geometrical Fit for Enhanced Hydrogen Bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300850. PMID 36974900 DOI: 10.1002/chem.202300850  0.388
2022 Petelski AN, Fonseca Guerra C. Understanding the influence of alkali cations and halogen anions on the cooperativity of cyclic hydrogen-bonded rosettes in supramolecular stacks. Chemistry, An Asian Journal. PMID 36342166 DOI: 10.1002/asia.202201010  0.389
2022 Martins FA, de Azevedo Santos L, Rodrigues Silva D, Fonseca Guerra C, Bickelhaupt FM, Freitas MP. Iodine Gauche Effect Induced by an Intramolecular Hydrogen Bond. The Journal of Organic Chemistry. PMID 35984736 DOI: 10.1021/acs.joc.2c01258  0.644
2022 Bickelhaupt FM, Fonseca Guerra C, Mitoraj M, Sagan F, Michalak A, Pan S, Frenking G. Clarifying notes on the bonding analysis adopted by the energy decomposition analysis. Physical Chemistry Chemical Physics : Pccp. PMID 35730200 DOI: 10.1039/d2cp02153f  0.673
2022 Nieuwland C, Fonseca Guerra C. How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides. Chemistry (Weinheim An Der Bergstrasse, Germany). 28: e202201309. PMID 35555944 DOI: 10.1002/chem.202201309  0.331
2022 Ten Brinck S, Nieuwland C, van der Werf A, Veenboer RMP, Linnartz H, Bickelhaupt FM, Fonseca Guerra C. Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts. Acs Earth & Space Chemistry. 6: 766-774. PMID 35330632 DOI: 10.1021/acsearthspacechem.1c00433  0.59
2022 Nieuwland C, Fonseca Guerra C. How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides. Chemistry (Weinheim An Der Bergstrasse, Germany). e202200755. PMID 35322485 DOI: 10.1002/chem.202200755  0.357
2022 Nieuwland C, Hamlin TA, Fonseca Guerra C, Barone G, Bickelhaupt FM. B-DNA Structure and Stability: The Role of Nucleotide Composition and Order. Chemistryopen. 11: e202200013. PMID 35103418 DOI: 10.1002/open.202200013  0.636
2022 Nieuwland C, Hamlin TA, Fonseca Guerra C, Barone G, Bickelhaupt FM. B-DNA Structure and Stability: The Role of Nucleotide Composition and Order. Chemistryopen. 11: e202100231. PMID 35083880 DOI: 10.1002/open.202100231  0.612
2021 de Azevedo Santos L, Cesario D, Vermeeren P, van der Lubbe SCC, Nunzi F, Fonseca Guerra C. σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers. Chempluschem. PMID 34709769 DOI: 10.1002/cplu.202100436  0.395
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Bickelhaupt FM, P Freitas M, Fonseca Guerra C. Dipolar repulsion in α-halocarbonyl compounds revisited. Physical Chemistry Chemical Physics : Pccp. PMID 34528039 DOI: 10.1039/d1cp02502c  0.625
2021 Kozuch S, Hamlin T, Nandi A, Tarannam N, Rodrigues Silva D, Fonseca Guerra C. Boron Tunneling in the "Weak" Bond-Stretch Isomerization of N-B Lewis Adducts. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34245098 DOI: 10.1002/cphc.202100505  0.397
2021 Vermeeren P, Wolters LP, Paragi G, Fonseca Guerra C. Cooperative Self-Assembly in Linear ChainsBased on Halogen Bonds. Chempluschem. PMID 33905182 DOI: 10.1002/cplu.202100093  0.373
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Fonseca Guerra C, Freitas MP, Bickelhaupt FM. The Gauche Effect in XCH2CH2X Revisited. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33555663 DOI: 10.1002/cphc.202100090  0.583
2021 Vermeeren P, van Zeist WJ, Hamlin TA, Fonseca Guerra C, Bickelhaupt FM. Not Carbon s-p Hybridization, but Coordination Number Determines C-H and C-C Bond Length. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33513281 DOI: 10.1002/chem.202004653  0.612
2020 Larrañaga O, Arrieta A, Fonseca Guerra C, Bickelhaupt FM, de Cozar A. Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bonds. Chemistry, An Asian Journal. PMID 33372401 DOI: 10.1002/asia.202001201  0.674
2020 van der Lubbe SCC, Haim A, van Heesch T, Fonseca Guerra C. Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents. The Journal of Physical Chemistry. A. 124: 9451-9463. PMID 33054218 DOI: 10.1021/acs.jpca.0c07815  0.383
2020 van der Lubbe SCC, Vermeeren P, Fonseca Guerra C, Bickelhaupt FM. The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33045113 DOI: 10.1002/chem.202003768  0.616
2020 Rodrigues Silva D, de Azevedo Santos L, de Freitas MP, Fonseca Guerra C, Hamlin TA. Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides. Chemistry, An Asian Journal. PMID 33015969 DOI: 10.1002/asia.202001127  0.351
2020 Stasyuk OA, Solà M, Swart M, Fonseca Guerra C, Krygowski TM, Szatylowicz H. Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32643813 DOI: 10.1002/Cphc.202000434  0.694
2020 Margiotta E, van der Lubbe SCC, de Azevedo Santos L, Paragi G, Moro S, Bickelhaupt FM, Fonseca Guerra C. Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. Journal of Chemical Information and Modeling. PMID 32003997 DOI: 10.1021/Acs.Jcim.9B00946  0.664
2020 Vermeeren P, van der Lubbe SCC, Fonseca Guerra C, Bickelhaupt FM, Hamlin TA. Understanding chemical reactivity using the activation strain model. Nature Protocols. PMID 31925400 DOI: 10.1038/S41596-019-0265-0  0.554
2019 Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Hamlin TA, Lammertsma K, Bickelhaupt FM. Distortion-Controlled Red-Shift of Organic Dye Molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31815315 DOI: 10.1002/Chem.201905355  0.661
2019 Casella G, Fonseca Guerra C, Carlotto S, Sgarbossa P, Bertani R, Casarin M. New light on an old debate: does the RCN-PtCl bond include any back-donation? RCN←PtCl backbonding vs. the IR ν blue-shift dichotomy in organonitriles-platinum(ii) complexes. A thorough density functional theory - energy decomposition analysis study. Dalton Transactions (Cambridge, England : 2003). 48: 12974-12985. PMID 31397469 DOI: 10.1039/c9dt02440a  0.392
2019 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table. The Journal of Physical Chemistry. A. 123: 9137-9148. PMID 31294982 DOI: 10.1021/Acs.Jpca.9B03814  0.609
2019 van der Lubbe SCC, Fonseca Guerra C. The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths. Chemistry, An Asian Journal. 14: 2760-2769. PMID 31241855 DOI: 10.1002/asia.201900717  0.384
2019 Petelski AN, Fonseca Guerra C. Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine. Chemistryopen. 8: 135-142. PMID 30740288 DOI: 10.1002/open.201800210  0.388
2018 Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM. Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. Journal of Computational Chemistry. 39: 2690-2696. PMID 30515900 DOI: 10.1002/Jcc.25731  0.672
2018 Coubrough H, van der Lubbe S, Hetherington K, Minard A, Pask C, Howard M, Fonseca Guerra C, Wilson AJ. Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30379364 DOI: 10.1002/Chem.201804791  0.705
2018 Bortoli M, Zaccaria F, Dalla Tiezza M, Bruschi M, Fonseca Guerra C, Bickelhaupt FM, Orian L. Oxidation of organic diselenides and ditellurides by HO for bioinspired catalyst design. Physical Chemistry Chemical Physics : Pccp. PMID 30066704 DOI: 10.1039/C8Cp02748J  0.576
2018 Zarycz MNC, Fonseca Guerra C. NMR H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle. The Journal of Physical Chemistry Letters. 9: 3720-3724. PMID 29927254 DOI: 10.1021/acs.jpclett.8b01502  0.379
2018 Vengut-Climent E, Peñalver P, Lucas R, Gómez-Pinto I, Aviñó A, Muro-Pastor AM, Galbis E, de Paz MV, Fonseca Guerra C, Bickelhaupt FM, Eritja R, González C, Morales JC. Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies. Chemical Science. 9: 3544-3554. PMID 29780486 DOI: 10.1039/C7Sc04850E  0.568
2018 van Bochove MA, Roos G, Fonseca Guerra C, Hamlin TA, Bickelhaupt FM. How Mgions lower the S2@P barrier in enzymatic triphosphate hydrolysis. Chemical Communications (Cambridge, England). PMID 29537051 DOI: 10.1039/C8Cc00700D  0.568
2018 Grosch AA, van der Lubbe SCC, Fonseca Guerra C. Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue. The Journal of Physical Chemistry. A. 122: 1813-1820. PMID 29357252 DOI: 10.1021/acs.jpca.7b12635  0.382
2017 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table. Chemistry, An Asian Journal. PMID 28779576 DOI: 10.1002/Asia.201700956  0.635
2017 Hamlin TA, Poater J, Fonseca Guerra C, Bickelhaupt FM. B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication. Physical Chemistry Chemical Physics : Pccp. PMID 28497822 DOI: 10.1039/C7Cp01908D  0.614
2017 van der Lubbe SCC, Fonseca Guerra C. Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28485530 DOI: 10.1002/chem.201701821  0.398
2016 Jörn N, Wolters LP, Fonseca Guerra C, Bickelhaupt FM, Steffen A. Enhanced π-Back Donation as a Way to Higher Coordination Numbers in d10-[M(NHC)n] Complexes. A DFT Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27779343 DOI: 10.1002/Chem.201603861  0.595
2016 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism. Chemistryopen. 5: 247-53. PMID 27551660 DOI: 10.1002/Open.201500208  0.654
2016 Durec M, Zaccaria F, Fonseca Guerra C, Marek R. Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27385491 DOI: 10.1002/chem.201601608  0.328
2016 Vengut-Climent E, Gómez-Pinto I, Lucas R, Peñalver P, Aviñó A, Fonseca Guerra C, Bickelhaupt FM, Eritja R, González C, Morales JC. Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA. Angewandte Chemie (International Ed. in English). PMID 27328804 DOI: 10.1002/Anie.201603510  0.618
2016 Sedlak R, Stasyuk OA, Fonseca Guerra C, Řezáč J, Růžička A, Hobza P. New Insight into the Nature of Bonding in the Dimers of Lappert's Stannylene and Its Ge Analogs: A Quantum Mechanical Study. Journal of Chemical Theory and Computation. 12: 1696-704. PMID 26953594 DOI: 10.1021/Acs.Jctc.6B00065  0.345
2016 Dominikowska J, Bickelhaupt FM, Palusiak M, Fonseca Guerra C. Source of Cooperativity in Halogen-Bonded Haloamine Tetramers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26732989 DOI: 10.1002/Cphc.201501130  0.674
2015 Mück FM, Kloß D, Baus JA, Burschka C, Bertermann R, Poater J, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Stable Four-Coordinate Guanidinatosilicon(IV) Complexes with SiN3 El Skeletons (El=S, Se, Te) and SiEl Double Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26284318 DOI: 10.1002/Chem.201501789  0.612
2015 Goesten MG, Fonseca Guerra C, Kapteijn F, Gascon J, Bickelhaupt FM. Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding. Angewandte Chemie (International Ed. in English). PMID 26266966 DOI: 10.1002/Anie.201504864  0.64
2015 Guillaumes L, Simon S, Fonseca Guerra C. The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs and Their Mimics. Chemistryopen. 4: 198. PMID 26246979 DOI: 10.1002/open.201500022  0.386
2015 Roos G, Fonseca Guerra C, Bickelhaupt FM. How the disulfide conformation determines the disulfide/thiol redox potential. Journal of Biomolecular Structure & Dynamics. 33: 93-103. PMID 24256142 DOI: 10.1080/07391102.2013.851034  0.601
2014 Junold K, Sinner K, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Reactions of the donor-stabilized silylene bis[N,N'-diisopropyl-benzamidinato(-)]silicon(II) with Brønsted acids. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 16462-6. PMID 25345754 DOI: 10.1002/Chem.201404667  0.57
2014 Junold K, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): Lewis acid/base reactions with triorganylboranes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12411-5. PMID 25113173 DOI: 10.1002/Chem.201403995  0.605
2014 Ording-Wenker EC, van der Plas M, Siegler MA, Bonnet S, Bickelhaupt FM, Fonseca Guerra C, Bouwman E. Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study. Inorganic Chemistry. 53: 8494-504. PMID 25090284 DOI: 10.1021/Ic501060W  0.53
2014 Fonseca Guerra C, Sanz Miguel PJ, Cebollada A, Bickelhaupt FM, Lippert B. Rationalizing the structural variability of the exocyclic amino groups in nucleobases and their metal complexes: cytosine and adenine. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9494-9. PMID 25043576 DOI: 10.1002/Chem.201403066  0.623
2014 Galembeck SE, Bickelhaupt FM, Fonseca Guerra C, Galembeck E. Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X. Journal of Molecular Modeling. 20: 2332. PMID 24965933 DOI: 10.1007/S00894-014-2332-3  0.629
2014 Junold K, Nutz M, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9319-29. PMID 24903711 DOI: 10.1002/Chem.201402483  0.609
2014 Poater J, Swart M, Bickelhaupt FM, Fonseca Guerra C. B-DNA structure and stability: the role of hydrogen bonding, π-π stacking interactions, twist-angle, and solvation. Organic & Biomolecular Chemistry. 12: 4691-700. PMID 24871817 DOI: 10.1039/C4Ob00427B  0.718
2014 Padial JS, de Gelder R, Fonseca Guerra C, Bickelhaupt FM, Mecinovi? J. Stabilisation of 2,6-diarylpyridinium cation by through-space polar-π interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6268-71. PMID 24737605 DOI: 10.1002/Chem.201304462  0.562
2013 Barone G, Fonseca Guerra C, Bickelhaupt FM. B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands. Chemistryopen. 2: 186-93. PMID 24551565 DOI: 10.1002/Open.201300019  0.588
2013 Zijlstra H, León T, de Cózar A, Fonseca Guerra C, Byrom D, Riera A, Verdaguer X, Bickelhaupt FM. Stereodivergent SN2@P reactions of borane oxazaphospholidines: experimental and theoretical studies. Journal of the American Chemical Society. 135: 4483-91. PMID 23437771 DOI: 10.1021/Ja400208T  0.55
2012 Kobelt C, Burschka C, Bertermann R, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Synthesis and structural characterisation of neutral pentacoordinate silicon(IV) complexes with a tridentate dianionic N,N,S chelate ligand. Dalton Transactions (Cambridge, England : 2003). 41: 2148-62. PMID 22186745 DOI: 10.1039/C1Dt11306B  0.558
2011 Fonseca Guerra C, Zijlstra H, Paragi G, Bickelhaupt FM. Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12612-22. PMID 21997949 DOI: 10.1002/Chem.201102234  0.68
2011 Megger DA, Fonseca Guerra C, Bickelhaupt FM, Müller J. Silver(I)-mediated Hoogsteen-type base pairs. Journal of Inorganic Biochemistry. 105: 1398-404. PMID 21955841 DOI: 10.1016/J.Jinorgbio.2011.07.005  0.649
2011 Fonseca Guerra C, Szekeres Z, Bickelhaupt FM. Remote communication in a DNA-based nanoswitch. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8816-8. PMID 21732453 DOI: 10.1002/Chem.201101335  0.617
2011 Poater J, Swart M, Fonseca Guerra C, Bickelhaupt FM. Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects. Chemical Communications (Cambridge, England). 47: 7326-8. PMID 21611661 DOI: 10.1039/C0Cc04707D  0.705
2011 Ruiz JM, Mulder RJ, Fonseca Guerra C, Bickelhaupt FM. Steric effects on alkyl cation affinities of maingroup-element hydrides. Journal of Computational Chemistry. 32: 681-8. PMID 20882538 DOI: 10.1002/Jcc.21673  0.607
2010 Scheffelaar R, Paravidino M, Znabet A, Schmitz RF, de Kanter FJ, Lutz M, Spek AL, Fonseca Guerra C, Bickelhaupt FM, Groen MB, Ruijter E, Orru RV. Scope and limitations of an efficient four-component reaction for dihydropyridin-2-ones. The Journal of Organic Chemistry. 75: 1723-32. PMID 20121230 DOI: 10.1021/Jo902613J  0.518
2009 Pierrefixe SC, van Stralen SJ, van Stralen JN, Fonseca Guerra C, Bickelhaupt FM. Hypervalent carbon atom: "freezing" the S(N)2 transition state. Angewandte Chemie (International Ed. in English). 48: 6469-71. PMID 19623591 DOI: 10.1002/Anie.200902125  0.54
2009 Hugas D, Simon S, Duran M, Fonseca Guerra C, Bickelhaupt FM. Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X). Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5814-22. PMID 19388032 DOI: 10.1002/Chem.200802641  0.626
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. A ditopic ion-pair receptor based on stacked nucleobase quartets. Angewandte Chemie (International Ed. in English). 48: 3285-7. PMID 19338009 DOI: 10.1002/Anie.200900057  0.653
2009 Gomez-Sandoval Z, Peña E, Fonseca Guerra C, Bickelhaupt FM, Mendez-Rojas MA, Merino G. A helicoid ferrocene. Inorganic Chemistry. 48: 2714-6. PMID 19275216 DOI: 10.1021/Ic8024638  0.57
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 209-18. PMID 19058265 DOI: 10.1002/Chem.200801476  0.672
2008 Pierrefixe SC, Fonseca Guerra C, Bickelhaupt FM. Hypervalent silicon versus carbon: ball-in-a-box model. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 819-28. PMID 18058957 DOI: 10.1002/Chem.200701252  0.602
2007 Swart M, van der Wijst T, Fonseca Guerra C, Bickelhaupt FM. Pi-pi stacking tackled with density functional theory. Journal of Molecular Modeling. 13: 1245-57. PMID 17874150 DOI: 10.1007/S00894-007-0239-Y  0.681
2006 Bickelhaupt FM, Solà M, Fonseca Guerra C. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li-Rb; n = 1, 4). Journal of Chemical Theory and Computation. 2: 965-80. PMID 26633056 DOI: 10.1021/Ct050333S  0.726
2006 Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Nanoswitches based on DNA base pairs: why adenine-thymine is less suitable than guanine-cytosine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1971-9. PMID 16888742 DOI: 10.1002/Cphc.200600216  0.663
2006 Fonseca Guerra C, Bickelhaupt FM, Saha S, Wang F. Adenine tautomers: relative stabilities, ionization energies, and mismatch with cytosine. The Journal of Physical Chemistry. A. 110: 4012-20. PMID 16539424 DOI: 10.1021/Jp057275R  0.576
2006 Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 3032-42. PMID 16453355 DOI: 10.1002/Chem.200501301  0.693
2006 Bickelhaupt FM, Solà M, Fonseca Guerra C. Structure and bonding of methyl alkali metal molecules. Journal of Molecular Modeling. 12: 563-8. PMID 16411079 DOI: 10.1007/S00894-005-0056-0  0.696
2004 Swart M, Fonseca Guerra C, Bickelhaupt FM. Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine. Journal of the American Chemical Society. 126: 16718-9. PMID 15612698 DOI: 10.1021/Ja045276B  0.733
2004 Fonseca Guerra C, Handgraaf JW, Baerends EJ, Bickelhaupt FM. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. Journal of Computational Chemistry. 25: 189-210. PMID 14648618 DOI: 10.1002/Jcc.10351  0.71
1998 Fonseca Guerra C, Snijders JG, Te Velde G, Baerends EJ. Towards an order-N DFT method Theoretical Chemistry Accounts. 99: 391-403. DOI: 10.1007/S002140050353  0.676
1997 de Groot MJ, Bijloo GJ, van Acker FA, Fonseca Guerra C, Snijders JG, Vermeulen NP. Extension of a predictive substrate model for human cytochrome P4502D6. Xenobiotica; the Fate of Foreign Compounds in Biological Systems. 27: 357-68. PMID 9149375 DOI: 10.1080/004982597240514  0.477
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