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Célia Fonseca Guerra
Célia Fonseca Guerra
Professor of Applied Theoretical Chemistry, Universiteit Leiden and VU Amsterdam
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Chemistry with ADF
G Te Velde, FM Bickelhaupt, EJ Baerends, C Fonseca Guerra, ...
Journal of Computational Chemistry 22 (9), 931-967, 2001
93592001
Amsterdam density functional
EJ Baerends, J Autschbach, A Bérces, C Bo, PM Boerrigter, L Cavallo, ...
Theoretical Chemistry, Vrije Universiteit, Amsterdam, URL http://www. scm …, 2006
5237*2006
Towards an order-N DFT method
C Fonseca Guerra, JG Snijders, G Te Velde, EJ Baerends
Theoretical Chemistry Accounts 99 (6), 391-403, 1998
44781998
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
C Fonseca Guerra, JW Handgraaf, EJ Baerends, FM Bickelhaupt
Journal of computational chemistry 25 (2), 189-210, 2004
10122004
ADF 2009
EJ Baerends, A Berces, C Bo, PM Boerrigter, L Cavallo, L Deng, ...
SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam, 2009), 2000
514*2000
Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment
C Fonseca Guerra, FM Bickelhaupt, JG Snijders, EJ Baerends
Journal of the American Chemical Society 122 (17), 4117-4128, 2000
4742000
Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies
K Senthilkumar, FC Grozema, FM Bickelhaupt, LDA Siebbeles
The Journal of chemical physics 119 (18), 9809-9817, 2003
4202003
The nature of the hydrogen bond in DNA base pairs: the role of charge transfer and resonance assistance
C Fonseca Guerra, FM Bickelhaupt, JG Snijders, EJ Baerends
Chemistry–A European Journal 5 (12), 3581-3594, 1999
4011999
Absolute rates of hole transfer in DNA
K Senthilkumar, FC Grozema, CF Guerra, FM Bickelhaupt, FD Lewis, ...
Journal of the American Chemical Society 127 (42), 14894-14903, 2005
3652005
The Carbon−Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4)
FM Bickelhaupt, NJR van Eikema Hommes, C Fonseca Guerra, ...
Organometallics 15 (13), 2923-2931, 1996
3241996
Performance of various density functionals for the hydrogen bonds in DNA base pairs
T van der Wijst, CF Guerra, M Swart, FM Bickelhaupt
Chemical Physics Letters 426 (4-6), 415-421, 2006
1742006
Charge transfer and environment effects responsible for characteristics of DNA base pairing
C Fonseca Guerra, FM Bickelhaupt
Angewandte Chemie International Edition 38 (19), 2942-2945, 1999
159*1999
Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes
J Dommerholt, O Van Rooijen, A Borrmann, CF Guerra, FM Bickelhaupt, ...
Nature Communications 5 (1), 1-7, 2014
1432014
Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets
C Fonseca Guerra, H Zijlstra, G Paragi, FM Bickelhaupt
Chemistry–A European Journal 17 (45), 12612-12622, 2011
1422011
Adenine tautomers: relative stabilities, ionization energies, and mismatch with cytosine
C Fonseca Guerra, FM Bickelhaupt, S Saha, F Wang
The Journal of Physical Chemistry A 110 (11), 4012-4020, 2006
1422006
π-π stacking tackled with density functional theory
M Swart, T van der Wijst, C Fonseca Guerra, FM Bickelhaupt
Journal of molecular modeling 13 (12), 1245-1257, 2007
1382007
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior
C Fonseca Guerra, T van der Wijst, J Poater, M Swart, FM Bickelhaupt
Theoretical Chemistry Accounts 125 (3), 245-252, 2010
1362010
Normal-to-abnormal rearrangement and NHC activation in three-coordinate iron (II) carbene complexes
BM Day, T Pugh, D Hendriks, CF Guerra, DJ Evans, FM Bickelhaupt, ...
Journal of the American Chemical Society 135 (36), 13338-13341, 2013
1252013
G. t. Velde and EJ Baerends
CF Guerra, JG Snijders
Theor. Chem. Acc 99, 391-403, 1998
1091998
Understanding chemical reactivity using the activation strain model
P Vermeeren, SCC van der Lubbe, C Fonseca Guerra, FM Bickelhaupt, ...
Nature protocols 15 (2), 649-667, 2020
1082020
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