For more recent publications see our new website
––––––––––––––––––––– 2021 –––––––––––––––––––––
164. J. Dominikowsky, A. Rybarczyk-Pirek, C. Fonseca Guerra
Lack of cooperativity in the triangular X3 halogen-bonded synthon?
Crys. Growth Des. 2021, accepted
––––––––––––––––––––– 2020 –––––––––––––––––––––
162. H. M. de Bruijn, C. Fonseca Guerra, E. Bouwman, F. M. Bickelhaupt
The Hydrogenation Problem in Cobalt‑based Catalytic Hydroaminomethylation
Chemistry Select 2020, 5, 13981-13994
161. S. C. C. van der Lubbe, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt
The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory
Chem. Eur. J. 2020, 26, 15690-15699
160. S. C. C. van der Lubbe, A. Haim, T. van Heesch, C. Fonseca Guerra
Tuning the binding strength of even and uneven hydrogen-bonded arrays with remote substituents
J. Phys. Chem. A 2020, 124, 9451-9463 (Cover)
159. D. Rodrigues Silva, L. de Azevedo Santos, M. Puggina de Freitas, C. Fonseca Guerra, T. A. Hamlin
Nature and Strength of Lewis Acid/Base Interaction in Boron and
Nitrogen Trihalides
Chem. Asian. J. 2020, 15, 4043-4054 (VIP and Cover)
158. C. Nieuwland, F. Zaccaria, C. Fonseca Guerra
Understanding Alkali Metal Cation Affinities of Multi-Layer Guanine Quadruplex DNA
Phys. Chem. Chem. Phys. 2020, 22, 21108-21118 (Themed collection: 2020 PCCP Hot Articles)
157. O. A. Stasyuk, M. Solà, M. Swart, C. Fonseca Guerra, T. M. Krygowski, H. Szatylowicz
Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
ChemPhysChem 2020, 21, 2112-2126
156. J. Chen, J. Wang, S. C. C. van der Lubbe, M. Cheng, D. Qiu, D. Monchaud, J.-L. Mergny, C.Fonseca Guerra, H. Ju, J. Zhou
A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts
CCS Chemistry 2020, 2, 2183-2193
155. A. K. Narsaria, J. D. Ruijter, T. A. Hamlin, A. W. Ehlers, C. Fonseca Guerra, K. Lammertsma, F. M. Bickelhaupt
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides.
J. Comput. Chem. 2020, 41, 1448-1455
154. J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos
Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron Gaussian
basis-set
Chem. Phys. Lett. 2020, 745, 137279
153. E. Margiotta, S. C. C. van der Lubbe, L. Santos, G. Paragi, S. Moro, F. M. Bickelhaupt, C Fonseca Guerra
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design
J. Chem. Inf. Model. 2020, 60, 1317-1328
152. D. Rodrigues Silva, L. A. Zeoly, R. A. Cormanich, C. Fonseca Guerra, M. P. Freitas
Evaluation of the Alicyclic Gauche Effect in 2–Fluorocyclohexanone Analogs: a Combined NMR and DFT Study
Eur. J. Org. Chem. 2020, 884-890
151. A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, T. A. Hamlin,K. Lammertsma, F. M. Bickelhaupt
Distortion-Controlled Red-Shift of Organic Dye Molecules
Chem. Eur. J. 2020, 26, 2080-2093
150. A. N. Petelski, C. Fonseca Guerra
Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition
J. Phys. Chem. C 2020, 124, 3352-3363 (Cover)
149. A. Moro, J. Avó, J. M. Malfois, F. Zaccaria, C. Fonseca Guerra, F. Caparrós,L. Rodríguez, J. Lima
Aggregation Induced Emission from a new Naphthyridine-ethynyl-Gold(I) Complex as a potential tool for sensing
Guanosine Nucleotides in Aqueous Media
Dalton Trans. 2020, 49, 171-178
148. P. Vermeeren, S. C. C. van der Lubbe, C. Fonseca Guerra, F. M. Bickelhaupt, T. A. Hamlin
Understanding Chemical Reactivity Using the Activation Strain Model
Nature Protoc. 2020, 15, 649-667
––––––––––––––––––––– 2019 –––––––––––––––––––––
147. K. M. van Vliet, L. H. Polak, M. A. Siegler, J. I. van der Vlugt, C. Fonseca Guerra, B. de Bruin
Efficient Copper Catalyzed Multicomponent Synthesis of N-acyl amidines via Acyl Nitrene
J. Am. Chem. Soc. 2019, 141, 15240-15249
146. G. Casella, C. Fonseca Guerra, S. Carlottoe, P. Sgarbossaf, R. Bertanif, M. Casarin
New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the
IR νCN blue-shift dichotomy in organonitriles–platinum(II) complexes. A thorough density functional theory –
energy decomposition analysis study
Dalton Trans. 2019, 48, 12974-12985
145. S. C. C. van der Lubbe, C. Fonseca Guerra
The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths
and Lengths
Chem. Asian J. 2019, 14, 2760-2769 (Cover)
144. Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides Across the Periodic Table
J. Phys. Chem. A 2019, 123, 9137-9148 (Cover)
143. S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra
Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation
in Hydrogen-Bonded Monomers
J. Am. Chem. Soc. 2019 141, 4878-4885 (Cover)
142. A. N. Petelski, C. Fonseca Guerra
Designing self-assembling rosettes: Why ammeline is a superior building block than melamine
ChemistryOpen 2019, 8, 135-142 (Cover and Cover profile)
141. H. Coubrough, S. C. C van der Lubbe, K. Parashiv, A. Minard, C. Pask, M. Howard, C. Fonseca Guerra, A. J. Wilson
Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs
Chem. Eur. J. 2019, 25, 785-795 (Cover)
140. Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
Cation Affinities throughout The Periodic Table
Advances in Inorganic Chemistry; R. van Eldik, R. Puchta, Eds.; Academic Press: San Diego, Vol. 73,
Chapter 6, in press (Thematic volume devoted to ‘Computational Chemistry’)
––––––––––––––––––––– 2018 –––––––––––––––––––––
139. F. Zaccaria, C. Fonseca Guerra
RNA vs DNA G-Quadruplex: the origin of increased stability
Chem. Eur. J. 2018, 24, 16315-16322 (Cover)
138. A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt
Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory
J. Comput. Chem. 2018, 39, 2690-2696
137. M. Bortoli, F. Zaccaria, M. Dalla Tiezza, M. Bruschi, C. Fonseca Guerra, F. M. Bickelhaupt, L. Orian
Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design
Phys. Chem. Chem. Phys. 2018, 20, 20874-20885.
136. F. Jiang, M. Siegler, X. Sun, C. Fonseca Guerra, E. Bouwman
Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds
Inorg. Chem. 2018, 57, 8796-8805.
135. M. N. C. Zarycz, C. Fonseca Guerra
NMR 1H-Shielding Constants of hydrogen-bond donor reflect manifestation of the Pauli principle
J. Phys. Chem. Lett. 2018, 9, 3720-3724.
134. O. A. Stasyuk, R. Sedlak, C. Fonseca Guerra, P. Hobza
Comparison of the DFT-SAPT and canonical EDA schemes for the energy decomposition of various types of noncovalent
interactions
J. Chem. Theor. Comput. 2018, 14 , 3440-3450
133. C. Montoro-García, N. Bilbao, I. M. Tsagri, F. Zaccaria, M. J. Mayoral, C. Fonseca Guerra, D. Gonzalez-Rodriguez
Impact of Conformational Effects on the Ring-Chain Equilibrium of Hydrogen-bonded Dinucleosides
Chem. Eur. J. 2018, 24, 11983-11991 (Special Issue: 7th EuCheMS)
132. M. A. van Bochove, T. A. Hamlin, C. Fonseca Guerra, G. Roos, F. M. Bickelhaupt
How Mg2+ Ions Lower the SN2@P Barrier in Enzymatic Triphosphate Hydrolysis
Chem. Commun. 2018, 54, 3448-3451
131. E. Vengut-Climent, P. Peñalver, Ricardo Lucas, I. Gómez-Pinto, A. Aviñó, A. M. Muro-Pastor, E. Galbis, M. Violante de Paz,
C. Fonseca Guerra, F. M. Bickelhaupt,R. Eritja, Carlos González, J. C. Morales
Glucose-Nucleobase Pairs within DNA: Impact of Hydrophobicity, Alternative Linking Unit and DNA Polymerase Nucleotide
Insertion Studies.
130. M. B. Brands, J. Nitsch, C. Fonseca Guerra
Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals
Inorg. Chem 2018, 57, 2603-2608
129. A. A. Grosch, S. C. C. van der Lubbe, C. Fonseca Guerra
Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue
J. Phys. Chem. A 2018, 122, 1813-1820 (Manuel Yáñez and Otilia Mó Festschrift)
128. D. A. Megger, P. M. Lax, J. Paauwe, C. Fonseca Guerra, B. Lippert
Mixed guanine, adenine base quartets: Possible roles of protons and metal ions in their stabilization
J. Biol. Inorg. Chem. 2018, 23, 41-49 (Special issue to celebrate the 80th birthday of Helmut Sigel)
127. E. Aguiló, A. Moro, R. Gavara, I. Alfonso, Y. Pérez, F. Zaccaria, C. Fonseca Guerra, M. Malfois, C. Baucells, M. Ferrer,
J. C. Lima, L. Rodríguez
Reversible self-assembly of water soluble gold(I) complexes
Inorg, Chem. 2018, 57, 1017-1028 (ACS Editor’s Choice and Cover)
126. A. Kruithof, J. R. Mulder, J. M. Ruiz, E. Janssen, M. Mooijman, E. Ruijter, C. Fonseca Guerra, F. M. Bickelhaupt, R. V. A. Orru
Integrative Theory-Experiment Driven Multicomponent Reaction Development
Eur. J. Org. Chem. 2018, 1, 104-112
––––––––––––––––––––– 2017 –––––––––––––––––––––
125. Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table
Chem. Asian J. 2017, 12, 2604-2611 (Cover)
124. J. Wu, S. Thiyagarajan, C. Fonseca Guerra, P. Eduard, M. Lutz, B. A. J. Noordover, C. E. Koning, D. S. van Es
Isohexide Dinitriles: a versatile family of renewable platform chemicals
ChemSusChem 2017, 10, 3202-3211 (Cover)
123. J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca Guerra, F. M. Bickelhaupt
Kekulene: Structure, Stability and Nature of H•••H Interactions in Large PAHs
122. S. C. C. van der Lubbe, C. Fonseca Guerra
Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled
Chem. Eur. J. 2017, 23, 10249-10253 (Hot paper, Cover and cover profile)
121. A. C. Castro, M. Swart, C. Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and
A–U Base Pairs
Phys. Chem. Chem. Phys. 2017, 19, 13496-13502 (Cover)
120. T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt
B-DNA Model Systems in Non-Terran Bio-Solvents: Implications for Structure, Stability and Replication
Phys. Chem. Chem. Phys. 2017, 19, 16969-16978 (Cover)
119. G. Paragi, Z. Kupihar, G. Endre, C. Fonseca Guerra, L. Kovacs
The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents
Org. Biomol. Chem. 2017, 15, 2125-2270 (Cover)
118. G. Paragi, C. Fonseca Guerra
Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces
Chem. Eur. J. 2017, 23, 3042-3050 (Cover)
117. J. Biswarup, P. Scharf, N. Sandmann, C. Fonseca Guerra, D. Megger, J. Müller
A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases
116. J. Nitsch, L. P. Wolters, C. Fonseca Guerra, F. M. Bickelhaupt, A. Steffen
Enhanced π-Back Donation as a Way to Higher Coordination Numbers in d10-[M(NHC)n] Complexes. A DFT Study
Chem. Eur. J. 2017, 23, 614-622
115. M. V. J. Rocha, N. W. G. Smits, L. P. Wolters, A. de Cozar C. Fonseca Guerra, T. C. Ramalho, F. M. Bickelhaupt
Asymmetric Identity SN2 Transition States: Nucleophilic Substitution at a-Substituted Carbon and Silicon Centers
Int. J. Mass. Spectrom. 2017, 413, 85-91
––––––––––––––––––––– 2016 –––––––––––––––––––––
114. J. Heinen, N. Burtch, K. Walton, C. Fonseca Guerra, D. Dubbeldam
Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials using Force Field Calculations based on
Energy Decomposed Density Functional Theory
Chem. Eur. J. 2016, 22, 18045-18050
113. J. Zhou, B. T. Roembke, G. Paragi, A. Laguerre, H. O. Sintim, C. Fonseca Guerra, D. Monchaud
Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors
of bacterial nucleotide second messengers
112. D. Paschoal, C. Fonseca Guerra, M. A. L. de Oliveira, T. C. Ramalho, H. F. dos Santos
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set
J. Comput. Chem. 2016, 37, 2360-2373
111. M. Durec, F. Zaccaria, C. Fonseca Guerra, R. Marek
Modified guanines as constituents of smart ligands for nucleic acid quadruplexes
Chem. Eur. J. 2016, 22, 10912-10922
110. F. Zaccaria, G. Paragi, C. Fonseca Guerra
The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best
Phys. Chem. Chem. Phys. 2016, 18, 20895-20904 (Cover of the DFT Developments Themed Issue)
109. E. Vengut-Climent, I. Gómez-Pinto, R. Lucas, P. Peñalver, A. Aviñó, C. Fonseca Guerra, F. M. Bickelhaupt, R. Eritja,
C. González, J. C. Morales
Glucose-nucleobase pseudo base pairs as a new binding motif in a DNA context
Angew. Chen. Int. Ed. 2016, 55, 8643-8647
108. F. Zaccaria, L. P. Wolters, C. Fonseca Guerra, L. Orian
Insights on Selenium and Tellurium Diaryldichalcogenides: a benchmark DFT study
J. Comput. Chem. 2016, 37, 1672-1680
107. R. Sedlak, O. A. Stasyuk, C. Fonseca Guerra, J. Řezáč, A. Růžička, P. Hobza
A new insight into the nature of bonding in the d imers of Lappert’s stannylene and its Ge analogs. A quantum mechanical study
J. Chem. Theor. Comput. 2016, 12, 1696-1704
106. H. Szatylowicz, O. A. Stasyuk, C. Fonseca Guerra, T. M. Krygowski
Effect of the intra- and intermolecular interactions on properties of the para-substituted nitrobenzene derivatives
Crystals 2016, 6, 29 (Special Issue "Analysis of hydrogen bonds in crystals”)
105. O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra
How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham
molecular orbital theory and Voronoi deformation density analysis
Phys. Chem. Chem. Phys. 2016, 18, 11624-11633 (Cover of the Kekulé Themed Issue: Electron Delocalization
and Aromaticity)
104. J. Dominikowska, F. M. Bickelhaupt, M. Palusiak, C. Fonseca Guerra
Source of Cooperativity in Halogen-Bonded Haloamine Tetramers
ChemPhysChem 2016, 17, 474-480 (Cover)
103. Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt
Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.
ChemistryOpen 2016, 5, 247-253
102. J. R. Mulder, C. Fonseca Guerra, J. C. Slootweg, K. Lammertsma, F. M. Bickelhaupt
Substituent Effects on the Optical Properties of Naphthalene Diimides. A Frontier Orbital Analysis Across the Periodic Table
J. Comput. Chem. 2016, 37, 304-313 (Cover for Paul Schleyer memorial issue)
––––––––––––––––––––– 2015 –––––––––––––––––––––
101. A. Vellé, A. Cebollada, S. Ruiz, C. Fonseca Guerra, P. J. Sanz Miguel
Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic
Stabilization
Cryst. Growth. Des. 2015, 15, 5873-5878
100. R. Gavara , E. Aguiló, C. Fonseca Guerra, Laura Rodríguez, J. C. Lima
Thermodynamic Aspects of Aurophilic Hydrogelators
Inorg. Chem. 2015, 54, 5195-5203
99. L. Guillaumes, S. Simon, C. Fonseca Guerra
The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair
and Mimics
ChemistryOpen 2015, 4, 318-327 (Cover and author profile; spotlight in Angew. Chem. Int. Ed. and Chem. Eur. J).
98. O. A. Stasyuk, H. Szatylowicz, C. Fonseca Guerra, T. M. Krygowski
Theoretical study of electron-attracting ability of the nitro group. Classical and reverse substituent effects
Struct. Chem. 2015, 26, 905-913
97. I. Sinha, C. Fonseca Guerra, J. Müller
A highly stabilizing silver(I)-mediated base pair in parallel-stranded DNA
Angew. Chem. Int. Ed. 2015, 54, 3603-3606
96. E. Dumont, T. Dršata, C. Fonseca Guerra, F. Lankaš
Insights into the Structure of Intrastrand Cross-Links DNA lesions-containing oligonucleotides: G[8-5m]T and G[8-5]C from
Molecular Dynamics Simulations
Biochemistry 2015, 54, 1259-1267
95. L.P. Wolters, N. W. G. Smits, C. Fonseca Guerra
Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets
Phys. Chem. Chem. Phys., 2015, 17, 1585-1592 (Cover)
94. M. G. Goesten, C. Fonseca Guerra, F. Kapteijn, J. Gascon, F. M. Bickelhaupt
Six-coordinate Group-13 Complexes: Role of d Orbitals and Electron-Rich Multi-center Bonding
Angew. Chem. Int. Ed. 2015, 54, 12034-12038 (Cover)
93. F. M. Mück, D. Kloß, J. A. Baus, C. Burschka, R. Bertermann, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Stable Four-Coordinate Guanidinatosilicon(iv) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds
Chem. Eur. J. 2015, 21, 14011-14021
92. B. J. A. van Weerdenburg, A. H. J. Engwerda, N. Eshuis, A. Longo, D. Banerjee, M. Tessari, C. Fonseca Guerra,
F. P.J.T. Rutjes, F. M. Bickelhaupt, M. C. Feiters
Computational (DFT) and experimental (EXAFS) study of the interaction of [Ir(IMes)(H)2(L)3] with substrates and
co-substrates relevant for SABRE in dilute systems
Chem. Eur. J. 2015, 21, 10482-10489
91. T. Dairaku, K. Furuita, H. Sato, J. Šebera, D. Yamanaka,H. Otaki, S. Kikkawa, Y. Kondo, R. Katahira, F. M. Bickelhaupt,
C. Fonseca Guerra, A. Ono, V. Sychrovský, C. Kojima, Y. Tanaka
Direct Detection of the Mercury–Nitrogen Bond in the Thymine–HgII–Thymine Base-pair with 199Hg NMR Spectroscopy
Chem. Commun. 2015, 51, 8488-8491
90. G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt
How the Disulfide Conformation Determines the Disulfide/Thiol Redox Potential
J. Biomol. Struct. Dyn. 2015, 33, 93-103
––––––––––––––––––––– 2014 –––––––––––––––––––––
89. J. Dommerholt, O. van Rooijen, C. Fonseca Guerra, F. M. Bickelhaupt, F. L. van Delft
Highly Accelerated Inverse Electron-Demand Cycloaddition of Electron-Deficient Azides with Aliphatic Cyclooctynes
88. E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, C. Fonseca Guerra, E. Bouwman
Protonation of the biologically relevant CuII µ-thiolate complex: ligand dissociation or formation of a protonated CuI
disulfide species?
Chem. Eur. J. 2014, 20, 16913-16921 (Hot Paper and Cover)
87. K. Junold, K. Sinner, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Reactions of the Donor-Stabilized Silylene Bis[N,N'-diisopropyl-benzamidinato(—)]silicon(II) with Brønsted Acids
Chem. Eur. J. 2014, 20, 16462-16466
86. K. Junold, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Bis[N,N´-diisopropylbenzamidinato(–)]silicon(ii): Lewis-Acid/Lewis-Base Reactions with Triorganylboranes
Chem. Eur. J. 2014, 20, 12411-12415 (communication)
85. C. Fonseca Guerra, P. J. Sans Miguel, A. Cebollada, F. M. Bickelhaupt, B. Lippert
Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and their Metal Complexes: Cytosine
and Adenine
Chem. Eur. J. 2014, 20, 9494-9499 (communication, cover; spotlight in Angew. Chem. Int. Ed.)
84. G. V. Janssen, P. Slobbe. M. Mooijman, A. Kruithof, A. W. Ehlers, C. Fonseca Guerra, F. M. Bickelhaupt, J. C. Slootweg,
E. Ruijter, K. Lammertsma, R. V. A. Orru
Diastereoselective One-pot Synthesis of Tetra-Functionalized 2-Imidazolines
J. Org. Chem. 2014, 79, 5219-5226
83. E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, S. Bonnet, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman
Insight into the Thermodynamics of the CuII µ-Thiolate and CuI Disulfide Equilibrium
Inorg. Chem. 2014, 53, 8494-8504
82. S. E. Galembeck, F. M. Bickelhaupt, C. Fonseca Guerra, E. Galembeck
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
J. Mol. Model. 2014, 20, 2332/1-11
81. J. Poater, M. Swart, F. M. Bickelhaupt, C. Fonseca Guerra
B-DNA Structure and Stability: The Role of Hydrogen Bonding, π–π Stacking Interactions, Twist-Angle, and Solvation
Org. Biomol. Chem. 2014, 12, 4691-4700 (Themed issue “Supramolecular Chemistry in Water)
80. K. Junold, M. Nutz, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
The Donor-Stabilized Silylene Bis[N,N´-diisopropylbenzamidinato(–)]silicon(ii): Synthesis, Electronic Structure, and Reactivity
Chem. Eur. J. 2014, 20, 9319-9329
79. A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. Daiss, J. Stohrer, F. M. Bickelhaupt, R. Tacke
Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized
Alkoxytriorganyl silanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)
Organometallics 2014, 33, 2721-2737
78. J. Simo Padial, R. de Gelder, C. Fonseca Guerra, F. M. Bickelhaupt, J. Mecinovic
Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar–π Interactions
Chem. Eur. J. 2014, 20, 6268-6271 (communication)
––––––– 2013 –––––––
77. J. A. Baus, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(iv) Complexes with Two Bidentate Monoanionic N,S-Pyridine-
2-thiolato(–) Ligands
Inorg. Chem. 2013, 52, 10664-10676
76. B. M. Day, T. Pugh, D. Hendriks, C. Fonseca Guerra, D. J. Evans, F. M. Bickelhaupt, R. A. Layfield
Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes
J. Am. Chem. Soc. 2013, 135, 13338-13341 (communication)
75. G. Barone, C. Fonseca Guerra, F. M. Bickelhaupt
B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Mono-
phosphate Single and Double Strands.
ChemistryOpen 2013, 2, 186-193 (Spotlight in Angew. Chem. Int. Ed.)
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, 12442-12446 (communication)
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
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
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., 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. 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 protein plasticity in computational rationalization studies on regioselectivity in testosterone hydroxylation by
Cytochrome P450 BM3 mutants.
Curr. Drug Metab. 2012, 13, 155-166
64. 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
––––––– 2011 –––––––
63. C. Fonseca Guerra, Zsolt Szekeres, F. Matthias Bickelhaupt
Remote Communication in DNA-Based Nanoswitch
Chem. Eur. J. 2011, 17, 8816-8818 (communication)
62. 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 (cover)
61. K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller.
Chimeric GNA/DNA metal-mediated base pairs.
Chem. Commun. 2011, 47, 11041-11043
60. J. M. Ruiz, C. Fonseca Guerra, 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
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. Inorg. Biochem. 2011, 105, 1398-1404
57. J. Wu, P. Eduard, J. van Haveren, D. S. van Es, C. E.Koning, M. Lutz, C. Fonseca Guerra
Isohexide Derivatives from Renewable Resources as Chiral Building Blocks
56. 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
55. 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
54. 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 (Hot Article)
53. 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
––––––– 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. 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
50. F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
C(CN)5–: Transition State or Intermediate?
Mendeleev Commun. 2010, 20, 72-73
49. 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
48. 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
––––––– 2009 –––––––
47. 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. Int. Ed. 2009, 48, 6469-6471
46. T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
A Ditopic Ion-Pair Receptors Based on Stacked Nucleobase Quartets
Angew. Chem. Int. Ed. 2009, 48, 3285-3287
45. F. Zuliani, A. W. Götz, C. Fonseca Guerra, E. J. Baerends
Suitability of III-V [XH4][YH4] materials for hydrogen storage? – A density functional study
44. Z. Gomez-Sandoval, E. Pena, C. Fonseca Guerra, F. M. Bickelhaupt, M. A. Mendez-Rojas, G. Merino
A Helicoid Ferrocene
Inorg. Chem. 2009, 48, 2714-2716 (communication)
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. 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
41. 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
––––––– 2008 –––––––
40. 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
39. 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
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. 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 (Cover)
36. 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.
35. W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt
PyFrag – Streamlining your reaction path analysis
J. Comput. Chem. 2008, 29, 312-315
––––––– 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
Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding
Inorg. Chem. 2007, 46, 5411-5418
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
Highly Polar Bonds and the Meaning of Covalency and Ionicity - Structure and Bonding of Alkalimetal Hydride Oligomers
Faraday Discuss. 2007, 135, 451-468
––––––– 2006 –––––––
30. 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
29. 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
28. 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
27. 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
26. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalency in Highly Polar Bonds. Structure and Bonding of Methyl Alkalimetal Oligomers (CH3M)n (M = Li-Rb; n = 1, 4)
J. Chem. Theor. Comput. 2006, 2, 965-980
25. 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.
24. F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Structure and Bonding of Methyl Alkali Metal Molecules
J. Mol. Model. 2006, 11, 563-568
23. 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
22. 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
21. 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
––––––– 2005 –––––––
20. 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
19. 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
––––––– 2004 –––––––
18. 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. 2004, 126, 16718-16719 (communication)
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.
16. 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
––––––– 2003 –––––––
15. 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 (communication)
14. 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
––––––– 2002 –––––––
13. C. Fonseca Guerra, F. M. Bickelhaupt
Orbital interactions in strong and weak hydrogen bonds are essential for DNA replication.
Angew. Chem. Int. Ed. 2002, 41, 2092
12. V. P. Osinga, B. C. Oostenbrink, E. van Lenthe, C. Fonseca Guerra, E. J. Baerends
A Least Squares Multicenter Approach to Continuum wave Functions
11. 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
10. 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.
––––––– 2001 –––––––
9. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler
Chemistry with ADF
J. Comput. Chem. 2001, 22, 931
––––––– 2000 –––––––
8. C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. 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, 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, F. M. Bickelhaupt, J. G. Snijders, 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
5. C. Fonseca Guerra, F. M. Bickelhaupt
Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing
Angew. Chem. Int. Ed. 1999, 38, 2942
––––––– 1995 – 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
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
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
1. C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, E. J. Baerends
Parallelisation of the Amsterdam Density Functional Program
Methods and Techniques for Computational Chemistry 1995, E. Clementi and C. Corongiu, Eds, p. 303-395https://pubs.acs.org/doi/abs/10.1021/acs.cgd.0c01410