The following is a personal and subjective selection of references to the use of Hyperquad, HypSpec (pHab) and HypNMR, exctracted from a list of some 350 papers which mention the use of the programs. I have tried to provide a varied and interesting selection, with representative papers from most of the major research centres in the field. The selection is not in the least exhaustive and topics of specialized interest were not included. Straightforward studies of metal-ligand complexes are also not included.

Anion-selective complexation

Tight and Selective Caging of Chloride Ions by a Pseudopeptidic Host
Inés Martí, Michael Bolte, M. Isabel Burguete, Cristian Vicent, Ignacio Alfonso and Santiago V. Luis, Chem. Eur. J. 2014, 20, 7458 – 7464.

Fluorescent ‘Twist-on’ Sensing by Induced-Fit Anion Stabilisation of a Planar Chromophore
A. N. Swinburne, M. J. Paterson, A. Beeby and J. W. Steed, Chem. Eur. J., 2010, 16, 2714–2718.

IA dimetallic cage with a long ellipsoidal cavity for the fluorescent detection of dicarboxylate anions in water
Boiocchi, M; Bonizzoni, M; Fabbrizzi, L; Piovani, G; Taglietti, A; Angew. Chem.-Int. Edit. (2004) 43, 3847-3852.
doi: 10.1002/anie.200460036

Thermodynamics of sulfate anion binding by macrocyclic polyammonium receptors
Arranz, P; Bencini, A; Bianchi, A; Diaz, P; Garcia-Espana, E; Giorgi, C; Luis, SV; Querol, M; Valtancoli, B; J. Chem. Soc.-Perkin Trans. 2 (2001) 1765-1770.
doi: 10.1039/b104445c

Design of a neutral macrocyclic ionophore: Synthesis and binding properties for nitrate and bromide anions
Herges, R; Dikmans, A; Jana, U; Kohler, F; Jones, PG; Dix, I; Fricke, T; König, B; Eur. J. Org. Chem. (2002) 3004 - 3014.
doi: 10.1002/1099-0690(200209)2002:17<3004

Bio-Inorganic chemistry

Harnessing the Flexibility of Peptidic Scaffolds to Control their Copper(II)- Coordination Properties: A Potentiometric and Spectroscopic Study
Ana Fragoso, Pedro Lamosa, Rita Delgado, and Olga Iranzo, Chem. Eur. J. 2013, 19, 2076 – 2088

Leucine Complexes with Cerium: Stability Constants and Thermodynamic Parameters
Sismanoglu, Tuba; Teksoz, Serap; Ichedef, Cigdem, Journal of Chemical and Engineering Data, 2011, 56, 978-983
doi: 10.1021/je1009416

Determination of the pKa value of the hydroxyl group in the a-hydroxycarboxylates citrate, malate and lactate by 13C NMR: implications for metal coordination in biological systems
Andre M. N. Silva, XiaoLe Kong and Robert C. Hider, Biometals (2009) 22:771–778
doi: 10.1007/s10534-009-9224-5

Titanium(IV) Complexes with N,N'-Dialkyl-2,3-dihydroxyterephthalamides and 1-Hydroxy-2(1H)-pyridinone as Siderophore and Tunichrome Analogues
Ritika Uppal, Hayley P. Israel, Christopher D. Incarvito and Ann M. Valentine, Inorg. Chem., 2009, 48 (22), pp 10769–10779.
doi: 10.1021/ic901177c

Glutathione and N-acetylcysteinylglycine: Protonation and Zn2+ complexation
Ferretti, L; Elviri, L; Pellinghelli, M; Predieri, G; Tegoni, M, J. Inorg. Biochem., (2007), 101, 1442–1456.
doi: j.jinorgbio.2007.06.020

Potentiometric, FTIR and NMR studies of the complexation of metals with theaflavin
O'Coinceanainn, M; Astill, C; Schumm, S; Dalton Trans., (2003) 801 - 807.
DOI: 10.1039/b211102k

An iron reservoir model based on ferrichrome: Iron(III)-binding and metal(III)-exchange properties of tripodal monotopic and ditopic hydroxamate ligands with an L-alanyl-L-alanyl-N-hydroxy-beta-alanyl sequence
Hara, Y; Akiyama, M; J. Am. Chem. Soc. (2001) 123, 7247 - 7256.
doi: 10.1021%2Fja003251g

Thermodynamic parameters for the binding of inorganic and organic anions by biogenic polyammonium cations
De Robertis, A; De Stefano, C; Foti, C; Giuffre, O; Sammartano, S; Talanta, (2001), 54, 1135 - 1152.
doi: 10.1016/S0039-9140(01)00380-0

La3+-catalyzed methanolysis of N-aryl-beta-lactams and nitrocefin
Montoya-Pelaez, PJ; Gibson, GTT; Neverov, AA; Brown, RS; Inorg. Chem., (2003) 42, 8624 - 8632.
doi: 10.1021%2Fic0302736

Complex formation equilibria of phosphocreatine with sodium, potassium and magnesium ions
Cecconi, F: Frassineti, C; Gans, P; Iotti, S; Midollini, S; Sabatini, A; Vacca, A; Polyhedron, (2002), 21, 1481 - 1484.
doi: 10.1016/S0277-5387(02)00951-8

Interaction between quinolones antibiotics and bacterial outer membrane porin OmpF
Neves, P; Berkane, E; Gameiro, P; Winterhalter, M; de Castro, B; Biophysical Chemistry, (2005) 113, 123– 128.
doi: 10.1016/j.bpc.2004.08.004

Stability of Ferric Complexes with 3-Hydroxyflavone (Flavonol), 5,7-Dihydroxyflavone (Chrysin), and 3',4'-Dihydroxyflavone
Engelmann, MD; Hutcheson, R; Cheng, IF; J. Agric. Food Chem., (2005) 53, 2953 -2960.
doi: 10.1021%2Fjf048298q


Molecular design of an acid-base cooperative catalyst for RNA cleavage based on a dizinc complex
Yashiro, M; Kawahara, R;  Biol. Inorg. Chem. (2004) 9, 914-921.
doi: 10.1007/s00775-004-0596-2

Zn2+-catalyzed methanolysis of phosphate triesters: A process for catalytic degradation of the organophosphorus pesticides paraoxon and fenitrothion
Desloges, W; Neverov, AA; Brown, RS; Inorg. Chem., (2004) 43, 6752 - 6761.
doi: 10.1021%2Fic030325r

Cation-selective complexation

Synthesis and metal complexation properties of bisbenzospiropyran chelators in water
Satish Kumar, Cindy Chau, Gordon Chau and Alison McCurdy, Tetrahedron, 2008(4), 64, 7097-7105 .
doi: 10.1016/j.tet.2008.05.083

Selective complexation of soft Pb2+ and Hg2+ by a novel allyl functionalized thioamide calix[4]arene in 1,3-alternate conformation: a UV-visible and H-1 NMR spectroscopic investigation, Arena, G; Contino, A; Longo, E; Sciotto, D; Spoto, G; J. Chem. Soc.-Perkin Trans. 2, (2001) 2287 - 2291.
doi: 10.1039/b107025h

Selective lithium complexation by photoactive aza-cages bearing the anthracene function
Ciampolini, M; Formica, M; Fusi, V; Saint-Mauricec, A; Micheloni, M; Nardi, N; Pontellini, R; Pina, F; Romani, P; Sabatini, A; Valtancoli, B; Eur. J. Inorg. Chem. (1999) 2261 - 2268.

Designer ligands for beryllium
Keizer, TS; Sauer, NN; McCleskey, TM; J. Am. Chem. Soc., (2004), 126, 9484 - 9485.
doi: 10.1021%2Fja047637t

Clinical applications

Synthesis and Activity of Biomimetic Biofilm Disruptors
Thomas Boettcher, Ilana Kolodkin-Gal, Roberto Kolter, Richard Losick, and Jon Clardy, J. Am. Chem. Soc. 2013, 135, 2927-2930

In vitro studies of lanthanide complexes for the treatment of osteoporosis
Yasmin Mawani , Jacqueline F Cawthray , Stanley Chang , Kristina Sachs-Barrable , David M Weekes , Kishor M Wasan and Chris Orvig, J. Chem. Soc. Dalton Trans., Dalton Trans., 2013,42, 5999-6011.
DOI: 10.1039/C2DT32373G

Determination of the thermodynamic dissociation constant of capecitabine using spectrophotometric and potentiometric titration data
Milan Meloun , Zuzana Ferenciková , Aleš Vrána, J. Chem. Thermodynamics 43 (2011) 930–937.

Analysis of the factors that significantly influence the stability of fluoroquinolone–metal complexes
Bartosz Urbaniak, Zenon J. Kokot, Analytica Chimica Acta, 647 (2009) 54–59.

Alkylaryl-amino derivatives of 3-hydroxy-4-pyridinones as aluminium chelating agents with potential clinical application
Chaves, S; Gil, M; Marques, S; Gano, L; Santos, MA; J. Inorg. Biochem., (2003)97, 161 - 172.
doi: 10.1016/S0162-0134(03)00238-1

Characterization and metal affinity of Tirofiban, a pharmaceutical compound used in acute coronary syndromes
Ferrari, E; Menabue, L; Saladini, M; Biometals, (2004) 17, 145 - 155.
doi: 10.1023/B:BIOM.0000018376.52169.40

Glycosyl-curcuminoids as potential new chelating agents in iron overload chelation therapy
Arezzini, B' Ferrali, M; Ferrari, E; Grandi, R; Monti, S; Saladini, M; Eur. J. Inorg. Chem., (2004) 646 - 652.
doi: 10.1002/ejic.200300463

Synthesis, molecular structure, solution equilibrium, and antiproliferative activity of thioxotriazoline and thioxotriazole complexes of copper(II) and palladium(II)
Dallavalle, F; Gaccioli, F; Franchi-Gazzola, R; Lanfranchi, M; Marchio, L; Pellinghelli, MA; Tegoni, M; J. Inorg. Biochem.(2002) 92, 95 - 104.
doi: 10.1016/S0162-0134(02)00545-7

Complexation and kinetics

Speciation of Ferric Phenoxide Intermediates during the Reduction of Iron(III)-µ-Oxo Dimers by Hydroquinone
William D. Kerber , Kaitlyn A. Perez , Chuqiao Ren , and Maxime A. Siegler, Inorg. Chem., 2014, 53 (21) 11507–11516.
doi: 10.1021/ic5014347


A study of the complex formation between trivalent ions (Al3+ , Fe3+ ) and 2-phosphonobutane-1,2,4-tricarboxylic acid and their industrial applications
Victoria Salvado, M Lluisa Escoda, Florencio de la Torre, Polyhedron 18 (1999) 3275-3280
doi: 10.1016/S0277-5387(99)00264-8

Potentiometric and Multinuclear Magnetic Resonance Study of the Solution Equilibria Between Aluminium(III) Ion and L-Aspartic Acid
Predrag Djurdjevic, Ratomir Jelic, Ljubinka Joksovic, and Mirjana Cvijovic, Monatshefte f€ur Chemie 137, 717–735 (2006).
doi: 10.1007/s00706-005-0470-0

Enthalpy determination

Complexation of Lanthanides with Glutaroimide-dioxime: Binding Strength and Coordination Modes
Seraj A. Ansari, Yanqiu Yang, Zhicheng Zhang, Kevin J. Gagnon, Simon J. Teat, Shunzhong Luo, and Linfeng Rao, Inorg. Chem., (2016), 55, 1315-1323.
DOI: 10.1021/acs.inorgchem.5b02653

Isothermal Titration Calorimetry Study of a Bistable Supramolecular System: Reversible Complexation of Cryptand[2.2.2] with Potassium Ions
Maria G. del Rosso, Artur Ciesielski, Silvia Colella, Jack M. Harrowfield and Paolo Samorì, ChemPhysChem. 2014, 15(13), 2743–2748.
DOI: 10.1002/cphc.201402296

Kojic acid derivatives as powerful chelators for iron(III) and aluminium(III)
Nurchi, V.M , Lachowicz, J.I., Crisponi, G , Murgia, S, Arca, M., Pintus, A. , Gans, P., Niclos-Gutierrez, J., Domínguez-Martín, A, Castineiras, A, Remelli, M, Szewczuk, Z, Lis, T., Dalton Transactions, 2011, 40(22),5984-5998 .
doi: 10.1039/c1dt00005e

Co(II) complexes with tripodal N-donor ligands: Thermodynamics of formation in anaerobic conditions and oxygen binding
Melchior, A., Tolazzi, M., Inorganica Chimica Acta, 2011, 367(1), 20-126.
doi: 10.1016/j.ica.2010.12.012

External and internal guest binding of a highly charged supramolecular host in water: Deconvoluting the very different thermodynamics
Sgarlata, C., Mugridge, J.S., Pluth, M.D., Tiedemann, B.E.F., Zito, V., Arena, G., Raymond, K.N., J. Amer. Chem. Soc., 2010, 132 (3), 1005-1009.
doi: 10.1021/ja9056739

Application of isothermal titration calorimetry in bioinorganic chemistry (Review)
Grossoehme, N.E., Spuches, A.M, Wilcox, D.E., J. Biol. Inorg. Chem., 2010, 15 (8), 1183-1191.
doi: 10.1007/s00775-010-0693-3

Host-guest interactions and molecular recognition

A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ
Paramjit Kaur, Sandeep Kaur, Yoganjaneyulu Kasettic, Prasad. V. Bharatam and Kamaljit Singh, Talanta, (2010) 83(2), 644-650.
DOI: 10.1016/j.talanta.2010.10.019

Phenanthroline-Derived Ratiometric Chemosensor for Ureas
Engel, Y; Dahan, A; Rozenshine-Kemelmakher, E; Gozin, M; J. Org. Chem., (2007) 72, 2318 -2328.
doi: 10.1021%2Fjo062130h

A sleeping host awoken by its guest: Recognition and sensing of imidazole-containing molecules based on double Cu2+ translocation inside a polyaza macrocycle
Fabbrizzi, L; Foti, F; Patroni, S; Pallavicini, P; Taglietti, A; Angew. Chem.-Int. Edit. (2004) 43, 5073 - 5077.

Transition-metal-based chemosensing ensembles: ATP sensing in physiological conditions
Marcotte, N; Taglietti, A; Supramol. Chem.(2003) 15, 617 -  717.
DOI: 10.1080/10610270310001605205

Open-chain polyamine ligands bearing an anthracene unit - Chemosensors for logic operations at the molecular level
Alves, S; Pina, F; Albelda, MT; Garcia-Espana, E; Soriano, C; Luis, SV; Eur. J. Inorg. Chem (2001) 405 - 412.
doi: 10.1002/1099-0682(200102)2001:2<405::AID-EJIC405>3.0.CO;2-M

Binding of acetylcholine to a cyclophane host. Influence of water and reliability of NMR measurements of small association constants
Roelens, S; Torriti, R; Supramol. Chem., (1999) 10, 225 -232.
DOI: 10.1080/10610279908048710

A New Tripodal Receptor for Molecular Recognition of Monosaccharides. A Paradigm for Assessing Glycoside Binding Affinities and Selectivities by 1H NMR Spectroscopy
Vacca, A; Nativi, C; Cacciarini, M; Pergoli, R; Roelens, S; J. Am. Chem. Soc., (2004) 126, 16456 -16465.
doi: 10.1021%2Fja045813s

Lanthanides and actinides

Aqueous complexation of citrate with neodymium(III) and americium(III): a study by potentiometry, absorption spectrophotometry, microcalorimetry, and XAFS
M. Alex Brown, A. Jeremy Kropf, Alena Paulenova and Artem V. Gelis , Dalton Trans., 2014, 43, 6446-6454
DOI: 10.1039/C4DT00343H

Complexation of Lactate with Neodymium(III) and Europium(III) at Variable Temperatures: Studies by Potentiometry, Microcalorimetry, Optical Absorption, and Luminescence Spectroscopy
Guoxin Tian, Leigh R. Martin, and Linfeng Rao, Inorg. Chem., 2010, 49 (22), pp 10598–10605
DOI: 10.1021/ic101592h

Hydrolytic Behavior of Th4+, UO22+, and Ce3+ Ions at Various Temperatures
Serap Teksoz, Cigdem Acar and Perihan Unak , J. Chem. Eng. Data, 2009, 54 (4),1183–1188.

Thermodynamic studies of actinide complexes. 1. A reappraisal of the solution equilibria between plutonium(IV) and ethylenediaminetetraacetic acid (EDTAH4) in nitric media
Michel Meyer, Romain Burgat, Sébastien Faure, Béatrice Batifol, Jean-Charles Hubinois, Hervé Chollet and Roger Guilard, Comptes Rendus Chimie, (2007) 10 (10-11),929-947.
doi: 10.1016/j.crci.2007.04.006

An Outer-Sphere Ligand for Uranyl Carbonate
Prudden, A. R., Lien, N. R., Telford, J. R., Chem. Comm., (2004)172-173.
DOI: 10.1039/b309733a

Macrocyclic complexes

Kinetics of Zn2+ complexation by a ditopic phenanthroline-azamacrocyclic scorpiand-like receptor
Jorge Gonzalez , Raquel Gavara , Oscar Gadea , Salvador Blasco , Enrique García-España and Fernando Pina, Chem. Commun., 2012,48, 1994-1996.
doi: 10.1039/C2CC16831F

FerriCast: A Macrocyclic Photocage for Fe3+
Daniel P. Kennedy, Christopher D. Incarvito and Shawn C. Burdette, Inorg. Chem., 2010, 49 (3), pp 916–923.
doi: 10.1021/ic901182c

Synthesis, characterization and X-ray crystal structures of cyclam derivatives. 7. Hydrogen-bond induced allosteric effects and protonation cooperativity in a macrotricyclic bisdioxocyclam receptor
Michel Meyer, Laurent Frémond, Enrique Espinosa, Stéphane Brandès, Guy Yves Vollmer and Roger Guilard, New J. Chem. (2005) 29, 1121-1124.
doi: 10.1039/B508076B

Structure comparison of early and late lanthanide(III) homodinuclear macrocyclic complexes with the polyamine polycarboxylic ligand  H8OHEC
Bottger, UA; O'Sullivan, B; Ziemer, B; Schumann, H; Mugge, C; Weisshoff, H; Eur. J. Inorg. Chem. (2004) 3852 - 3864.
doi: 10.1002/ejic.200400124

Bis- and tris-(methylphosphonic) acid derivatives of a 14- membered tetraazamacrocycle containing pyridine: synthesis, protonation and complexation studies
Guerra, KP; Delgado, R; Lima, LSMP; Drew, MGB; Felix, VT; J. Chem Soc. Dalton Trans.,(2004) 1812 - 1822.
DOI: 10.1039/b403977g

Effect of mixed pendant groups on the solution properties of 12-membered azapyridinomacrocycles: Evaluation of the protonation constants and the stability constants of the europium(III) complexes
Siaugue, JM; Favre-Reguillon, A; Dioury, F; Plancque, G; Foos, J; Madic, C; Moulin, C; Guy, A; Eur. J. Inorg. Chem., (2003) 2834 - 2838.
doi: 10.1002/ejic.200300016

Unexpected formation of a copper(II) 12-metallacrown-4 with (S)-glutamic- -hydroxamic acid: a thermodynamic and spectroscopic study in aqueous solution
Tegoni, M; Dallavalle F; Belosi, B; Remelli, M; Dalton Trans., (2004) 1329-1333.
DOI: 10.1039/b316607d

Metallomics (including peptides)

Copper(II) Coordination properties of decapeptides containing three His residues: the impact of cyclization and Asp residue coordination
Ana Fragoso, Rita Delgado and Olga Iranzo, Dalton Trans., 2013, 42, 6182-6192

Design of a Peptidic Turn with High Affinity for HgII
Sara Pires, Jelena Habjaniè, Murat Sezer, Claudio M. Soares, Lars Hemmingsen, and Olga Iranzo, Inorg. Chem., 2012, 51 (21), 11339–11348

Thermodynamic and spectroscopic studies of Cu(II) and Ni(II) complexes with a new proline-threonine dipeptide ligand.
S. Boudesocque, Z. Damaj, L. Dupont, J. B. Behr, E. Guillon, J. Inorg. Biochem. (2008) 102, 1514-1522.

Metal complexation by the peptide-bound Maillard reaction products N-epsilon-fructoselysine and N-epsilon- carboxymethyllysine
Seifert, ST; Krause, R; Gloe, K; Henle, T; J. Agric. Food Chem. (2004) 52, 2347 - 2350.
doi: 10.1021%2Fjf035223y

Nickel(II) binding to Cap43 protein fragments
Zoroddu, MA; Peana, M; Kowalik-Jankowska, T; Kozlowski, H; Costa, M; J. Inorg. Biochem. (2004) 98, 931 - 939.
doi: j.jinorgbio.2004.03.005

Succinylhydroxamic derivatives of alpha-amino acids as MMP inhibitors. Study of complex-formation equilibria with Cu2+
Tegoni, M; Dallavalle, F; Santos, MA; J. Inorg. Biochem., (2004) 98, 209 - 218.
doi: 10.1016/j.jinorgbio.2003.10.010

Designing the selectivity of the fluorescent detection of amino acids: A chemosensing ensemble for histidine
Hortala, MA; Fabbrizzi, L; Marcotte, N; Stomeo, F; Taglietti, A; J. Am. Chem. Soc., (2003) 125, 20 - 21.
doi: 10.1021%2Fja027110l

Mixed-ligand (ternary) complexes

Mixed nitrogen/oxygen ligand affinities for bipositive metal ions and dioxygen binding to cobalt(II) complexes
Del Piero, S; Melchior, A; Polese, P; Portanova, R; Tolazzi, M; Dalton Trans., (2004) 1358 - 1365.
doi: 10.1039/b402394c

The thermodynamics of the formation of Sm(III) mixed-ligand complexes carrying alpha-amino acids
Torres, J; Kremer, C; Kremer, E; Dominguez, S; Mederos, A; Arrieta, JM; Inorg. Chim. Acta,  (2003) 355, 175 - 182.
doi: 10.1016/S0020-1693(03)00374-8

Iron(III) chelation: Tuning of the pH dependence by mixed ligands
Albrecht-Gary, AM; Blanc, S; Biaso, F; Thomas, F; Baret, P; Gellon, G; Pierre, JL; Serratrice, G; Eur. J. Inorg. Chem., (2003) 2596 - 2605.
doi: 10.1002/ejic.200200643

The formation of mixed ligand complexes of Fe(III) with phosphoric and citric acids in 0.5 M NaNO3 aqueous solutions
Escoda, L; de la Torre, F; Salvado, V; Polyhedron, (1999) 18, 3269 - 3274.
doi: 10.1016/S0277-5387(99)00263-6

Investigation of the ternary D-myo-inositol 1,2,6- tris(phosphate)-spermine-Zn2+ system in solution
Felemez, M; Spiess, B; J. Inorg. Biochem.(2001) 84, 107 - 111.
doi: 10.1016/S0162-0134(00)00220-8

Study on guanidino-carboxylate interactions in copper(II) ternary complexes of guanidinoacetic acid with glutamic and aspartic acids
Jussara Lopes de Miranda, Judith Felcman, Polyhedron (2003) 22, 225 - 233.
doi: 10.1016/S0277-5387(02)01304-9


Analytical determination of apparent stability constants using a copper ion- selective electrode
L.A. Byrne, M.J. Hynes, C.D. Connolly , R.A. Murphy, Journal of Inorganic Biochemistry 105 (2011) 1656–1661.

Determination of pKa values of tenoxicam from 1H NMR chemical shifts and of oxicams from electrophoretic mobilities (CZE) with the aid of programs SQUAD and HYPNMR
Damaris Rodríguez-Barrientos, Alberto Rojas-Hernándeza, Atilano Gutiérrez, Rosario Moya-Hernández, Rodolfo Gómez-Balderas, María Teresa Ramírez-Silva, Talanta 80 (2009) 754–762.

Complexation of Cu(II) by Original Tartaric Acid-Based Ligands in Nonionic Micellar Media: Thermodynamic Study and Applications
Laurence Dupont-Leclercq, Sbastien Giroux*, Stephane Parant, Lela Khoudour, Bernard Henry and Patrice Rubini, Langmuir, 2009, 25 (6),3450–3458.

Potentiometric titration of metal ions in methanol
Gibson, G; Neverov, AA; Brown, RS; Can. J. Chem. (2003) 81, 495 - 504.
doi: 10.1139/v03-035

Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation
Alderighi, L; Gans, P; Midollini, S; Vacca, A; Inorg. Chim. Acta, (2003) 356, 8-18.
doi: 10.1016/S0020-1693(03)00317-7

Evaluation of a fibre optic device in solution equilibria studies. Application to 3-hydroxybenzoic acid ionization
Crisponi, G; Caredda, A; Cristiani, F; Diaz, A; Nurchi, VM; Pinna, R; Pivetta, T; Silvagni, R; Ann. Chim., (2004) 94, 147 -153.
doi: 10.1002/adic.200490018

Molecular recognition

Molecular Recognition of N-Acetylneuraminic Acid with Acyclic Benzimidazolium- and Aminopyridine/guanidinium-Based Receptors
Mazik, M; Cavga, H; J. Org. Chem. (2007) 72, 831-838.
doi: 10.1021%2Fjo061901e

MRI contrast agents

Toward optimized high-relaxivity MRI agents: The effect of ligand basicity on the thermodynamic stability of hexadentate hydroxypyridonate/catecholate gadolinium(III) complexes
Doble, DMJ; Melchior, M; O'Sullivan, B; Siering, C; Xu, JD; Pierre, VC; Raymond, KN; Inorg. Chem., (2003) 42, 4930 - 4937.
doi: 10.1021%2Fic026240s

Interaction of ATP with a Gd3+ complex employed as paramagnetic contrast agent in NMR imaging
Bianchi, A; Calabi, L; Foresti, M; Losi, P; Paleari, L; Rodriguez, A; Valtancoli, B; Inorg. Chim. Acta,(1999) 288, 244 - 248.
doi: 10.1016/S0020-1693(99)00106-1

NMR applications

Encapsulation of sodium alkyl sulfates by the cyclotriveratrylene-based, [Pd6L8]12+ stella octangula cage
Nikki J. Cookson, James J. Henkelis, Richard J. Ansell, Colin W. G. Fishwick, Michaele J. Hardie nd Julie Fisher, Dalton Trans., 2014, 43, 5657-5661.
doi: 10.1039/C4DT00237G

A Simple Chemical Model of Clathrate Hydrate Inhibition by Polyvinylcaprolactam
J. Davenport, Osama M. Musa, M. J. Paterson, M. Piepenbrock, K. Fucke and J. W. Steed, Chem. Commun., 2011, 47, 9891-9893.
doi: 10.1039/C1CC13556B

Imprinted polymers for chiral resolution of (±)-ephedrine. Part 2: probing pre-polymerisation equilibria in different solvents by NMR
Richard J. Ansell, Dongyao Wangx and Janice K. L. Kuah, Analyst (2008) 133, 1673–1683.

Cu(I) Dinuclear Complexes with Tripodal Ligands vs Monodentate Donors: Triphenylphosphine, Thiourea, and Pyridine. A 1H NMR Titration Study
Gennari, M; Lanfranchi, M; Marchio ,L; Pellinghelli, M.A.; Tegoni, M. Cammi, R. Inorg. Chem., (2006) 45, 3456-3466.
doi: 10.1021%2Fic052129l

Accurate determination of low pK values by H-1 NMR titration
Szakacs, Z; Hägele, G;Talanta, (2004) 62, 819 - 825.
doi: 10.1016/j.talanta.2003.10.007

Rapid NMR screening of chloride receptors: uncovering catechol as a useful anion binding motif
Smith, DK; Org. Biomol. Chem., (2003) 1, 3874 -3877.
DOI: 10.1039/b310455a

Determination of protonation constants of some fluorinated polyamines by means of C-13 NMR data processed by the new computer program HypNMR2000. Protonation sequence in polyamines
Frassineti, C; Alderighi, L; Gans, P; Sabatini, A; Vacca, A; Ghelli, S; Anal. Bioanal. Chem., (2003) 376, 1041 - 1052.
doi: 10.1007/s00216-003-2020-0

Determination of second-order association constants by global analysis of H-1 and C-13 NMR chemical shifts. Application to the complexation of sodium fusidate and potassium helvolate by beta- and gamma-cyclodextrin
Al-Soufi, A; Cabrer, PR; Jover, A; Budal, RM; Tato, JV; Steroids, (2003) 68, 43 - 53.
doi: 10.1016/S0039-128X(02)00114-9

NMR-controlled titrations: characterising aminophosphonates and related structures
Hägele, G.; Szakacs, Z.; Ollig, J.; Hermens, S.; Pfaff, C. Heteroatom Chemistry, (2000) 11, 562-582.
doi: 10.1002/1098-1071(2000)11:7<562


Prediction of Stability Constants. I. Protonation Constants of Carboxylates and Formation Constants of their Complexes with Class A Metal Ions
Robert M. Smith, Arthur E. Martell and Ramunas J. Motekaitis, Inorganica Chimica Acta, 99 (1985) 207-216.

Prediction of Stability Constants. II. Metal Chelates of Natural Alkyl Amino Acids and their Synthetic Analogs
Robert M. Smith, Arthur E. Martell and Ramunas J. Motekaitis, Inorganica Chimica Acta, IO3 (1985) 73-82.

A fully automated pH-NMR titration set-up for protonation studies
Peters, M., Siegfried, L., Kaden, T.A., Dalton Transactions, 1999(10) 1603-1607.
doi: 10.1039/A900841A


H4octapa: An Acyclic Chelator for 111In Radiopharmaceuticals
Eric W. Price, Jacqueline F. Cawthray, Gwendolyn A. Bailey, Cara L. Ferreira, Eszter Boros, Michael J. Adam, and Chris Orvig, J. Am. Chem. Soc., 2012, 134 (20) 8670–8683

Acyclic Chelate with Ideal Properties for 68Ga PET Imaging Agent Elaboration
Eszter Boros, Cara L. Ferreira, Jacqueline F. Cawthray, Eric W. Price, Brian O. Patrick, Dennis W. Wester, Michael J. Adam and Chris Orvig, J. Am. Chem. Soc., (2010), 132 (44),15726-15733.
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153Sm and 166Ho complexes with tetraaza macrocycles containing pyridine and methylcarboxylate or methylphosphonate pendant arms
Marques, F; Guerra, KP; Gano, L; Costa, J; Campello, MP; Lima, LMP; Delgado, R; Santos, I; J. Biol. Inorg. Chem. (2004) 9, 859  - 872.
doi: 10.1007/s00775-004-0587-3

Supramolecular complexes

A New Tripodal Receptor for Molecular Recognition of Monosaccharides. A Paradigm for Assessing Glycoside Binding Affinities and Selectivities by 1H NMR Spectroscopy
Vacca, A; Nativi, C; Cacciarini, M; Pergoli, R; Roelens, S; J. Am. Chem. Soc. (2004), 126, 16456-16465.
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