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A world of knowledge

Each year the CMC and its collaborators publish more than 100 research articles in peer reviewed journals. You can search for specific articles on this page, or see a full list of articles published from CMC researchers. Furthermore, articles within specific research areas are collated. To read popular science papers in Danish about CMC research, open access articles published in Aktuel Naturvidenskab are also available in the tabs below.

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Bio oil


High pressure synthesis

Hydrogen storage



Particle formation


Partner publications - Dietmar Stalke, CMC-Göttingen


Stalke, D., "Charge density and chemical bonding", The Chemical Bond I: 100 Years Old and Getting Stronger, 57-88, 2016

Mohapatra, C., Samuel, P. P., Li, B., Niepötter, B., Schürmann, C. J., Herbst-Irmer, R., Stalke, D., Maity, B., Koley, D. and Roesky, H. W., "Insertion of Cyclic Alkyl (amino) Carbene into the Si–H Bonds of Hydrochlorosilanes", Inorganic chemistry, 55(5), 2016, 1953-1955

Visscher, A., Bachmann, S., Schnegelsberg, C., Teuteberg, T., Mata, R. A. and Stalke, D., "Highly selective and sensitive fluorescence detection of Zn2+ and Cd2+ ions by using an acridine sensor", Dalton Transactions,, 45(13), 2016, 5689-5699

Dauer, D. R., Flügge, M., Herbst-Irmer, R. and Stalke, D., "Bis-(benzothiazol-2-yl)-amines and their metal amides: a structural comparison in the solid state", Dalton Transactions, 45(14), 2016, 6136-6148

Dauer, D. R., Flügge, M., Herbst-Irmer, R. and Stalke, D., "Group 13 metal complexes containing the bis-(4-methylbenzoxazol-2-yl)-methanide ligand", Dalton Transactions, 45(14), 2016, 6149-6158

Finkelmeier, N., Visscher, A., Wandtke, S., Herbst-Irmer, R. and Stalke, D., "CH3-deprotonation of 9-methylanthracene under mild conditions", Chemical Communications, 52(31), 2016, 5440-5442

Neufeld, R., Teuteberg, T. L., Herbst-Irmer, R., Mata, R. A. and Stalke, D., "Solution Structures of Hauser Base iPr2NMgCl and Turbo-Hauser Base iPr2NMgCl· LiCl in THF and the Influence of LiCl on the Schlenk-Equilibrium", Journal of the American Chemical Society, 138(14), 2016, 4796-4806

Schnegelsberg, C., Bachmann, S., Kolter, M., Auth, T., John, M., Stalke, D. and Koszinowski, K., "Association and Dissociation of Grignard Reagents RMgCl and Their Turbo Variant RMgCl⋅ LiCl", Chemistry-A European Journal, 22(23), 2016, 7752-7762

Bachmann, S., Neufeld, R., Dzemski, M. and Stalke, D., "New External Calibration Curves (ECCs) for the Estimation of Molecular Weights in Various Common NMR Solvent", Chemistry-A European Journal, 22(25), 2016, 8462-8465

Neufeld, R., Michel, R., Herbst‐Irmer, R., Schöne, R. and Stalke, D., "Introducing a Hydrogen‐Bond Donor into a Weakly Nucleophilic Brønsted Base: Alkali Metal Hexamethyldisilazides (MHMDS, M= Li, Na, K, Rb and Cs) with Ammonia", Chemistry-A European Journal, 22(35), 2016, 12340-12346

Neufeld, R. and Stalke, D., "Solution Structure of Turbo‐Hauser Base TMPMgCl⋅ LiCl in [D8] THF", Chemistry-A European Journal, 22(36), 2016, 12624-12628

Roy, S., Schürmann, C. J., Mondal, T., Koley, D., Herbst‐Irmer, R., Stalke, D. and Roesky, H. W., "Activation of Elemental Sulfur at a Two‐Coordinate Platinum (0) Center", Chemistry-A European Journal, 22(36), 2016, 12629-12633

Mohapatra, C., Kundu, S., Paesch, A. N., Herbst-Irmer, R., Stalke, D., Andrada, D. M., Frenking, G. and Roesky, H. W., "The Structure of the Carbene Stabilized Si2H2 May Be Equally Well Described with Coordinate Bonds as with Classical Double Bonds", Journal of the American Chemical Society, 138(33), 2016, 10429-10432

Bachmann, S., Gernert, B. and Stalke, D., "Solution structures of alkali metal cyclopentadienides in THF estimated by ECC-DOSY NMR-spectroscopy (incl. software)", Chemical Communications, 52(87), 2016, 12861-12864


"A Stable Dimer of SiS2 Arranged between Two Carbene Molecules", Mohapatra, C.; Mondal, K. C.; Samuel, P. P.; Keil, H.; Niepötter, B.; Herbst-Irmer, R.; Stalke, D.; Dutta, S.; Koley, D.; Roesky, H. W., Chem. Eur. J., 2015, 21, 12572-12576

"An Empirical Correction for the Low Energy Contamination of Mirror Focused X-ray Data", Krause, L.; Herbst-Irmer, R.; Stalke, D., J. Appl. Crystallogr., 2015, 48, 1907-1913

"Accurate molecular weight determination of small molecules via DOSY-NMR by using external calibration curves with normalized diffusion coefficients", Neufeld, R.; Stalke, D., Chem. Sci., 2015, 6, 3354-3364

"Anagostic Interactions under Pressure: Attractive or Repulsive?", Scherer, W.; Dunbar, A. C.; Barquera-Lozada, J. E.; Schmitz, D.; Eickerling, G.; Kratzert, D.; Stalke, D.; Lanza, A.; Macchi, P.; Casati, N. P. M.; Ebad-Allah, J.; Kuntscher, C., Angew. Chem., 2015, 127, 2535-2539

"Carbene-Dichlorosilylene Stabilized Phosphinidenes Exhibiting Strong Intramolecular Charge Transfer Transition", Roy, S.; Stollberg, P.; Herbst-Irmer, R.; Stalke, D.; Andrada, D. M.; Frenking, G.; Roesky, H., W., J. Am. Chem. Soc., 2015, 137, 150-153

"Charge density investigations on [2,2]-paracyclophane - in data we trust", Wolf, H.; Jørgensen, M. R. V.; Chen, Y. S.; Herbst-Irmer, R.; Stalke, D., Acta Crys. Sec. B, 2015, 71, 10-19

"Comparison of silver and molybdenum microfocus X-ray sources for single crystal structure determination", Krause, L.; Herbst-Irmer, R.; Sheldrick, G. M.; Stalke, D., J. Appl. Cryst., 2015, 48, 3-10

"Cr(I)Cl as well as Cr+ are stabilised between two cyclic alkyl amino carbenes", Samuel, P. P.; Neufeld, R.; Mondal, K. C.; Roesky, H. W.; Herbst-Irmer, R.; Stalke, D.; Demeshko, S.; Meyer, F.; Rojisha, V. C.; De, S.; Parameswaran, P.; Stückl, A. C.; Kaim, W.; Christian, J. H.; Bindra, J. K.; Dalal, N. S., Chem. Sci., 2015, 6, 3148-3153 

"Determination of the Relative Configuration of β-Amino Acid Esters Based on Residual Dipolar Couplings", Niklas, T.; Steinmetzger, C.; Liu, W.; Zell, D.; Stalke, D.; Ackermann, L.; John, M., Eur. J. Org. Chem., 2015, 6801-6805

"Direct Spectroscopic Evidence of the Mechanism behind the Phase Transition of [2,2]-Paracyclophane", Wolf, H.; Lock, N.; Parker, S. F.; Stalke, D., Chem. Eur. J., 2015, 21, 4556-4560

"Empirical correction for resolution- and temperature-dependent errors caused by factors such as thermal diffuse scattering", Niepötter, B.; Herbst-Irmer, R.; Stalke, D., J. Appl. Cryst., 2015, 48, 1485-1497

"Formal anti-Carbopalladation Reactions of Non-Activated Alkynes: Requirements, Mechanistic Insights, and Applications", Pawliczek, M.; Schneider, T. F.; Maaß, C.; Stalke, D.; Werz, D. B., Angew. Chem. Int. Ed, 2015, 54, 4119-4123

"Four- and Sixfold Tandem-Domino Reactions Leading to Dimeric Tetrasubstituted Alkenes Suitable as Molecular Switches", Tietze, L. F.; Waldecker, B.; Ganapathy, D.; Eichhorst, C.; Lenzer, T.; Oum, K.; Reichmann, S. O.; Stalke, D., Angew. Chem. Int. Ed., 2015, 54, 10317-10321 

"Germanium(II) and Tin(II) Halide Complexes Containing the Triimido Sulfur(VI) Phosphanyl Ligand", Carl, E.; Stalke, D., Eur. J. Inorg. Chem., 2015, 2052-2056

"Lithium Complexes of asymmetric Hydrogen Tetraimido Sulfate", Matussek, J.; Herbst-Irmer, R.; Stalke, D., Eur. J. Inorg. Chem., 2015, 166-170

"Oligoene-Based π-Helicenes or Dispiranes? Winding up Oligoyne Chains by a Multiple Carbopalladation/Stille/(Electrocyclization)", Cascade, Milde, B.; Leibeling, M.; Hecht, A.; Jones, P. G.; Visscher, A.; Stalke, D.; Grunenberg, J.; Werz, D. B., Chem. Eur. J., 2015, 21, 16136-16146

"Organotrifluoroborates as attractive self-assembling systems: the case of bifunctional dipotassium phenylene-1,4-bis (trifluoroborate)", Falcicchio, A.; Lill, S. O. N.; Perna, F. M.; Salomone, A.; Coppi, D. I.; Cuocci, C.; Stalke, D.; Capriati, V., Dalton Trans., 2015, 44, 19447-19450

"Ruthenium(II)-Catalyzed C-H Activation/Alkyne Annulation by Weak Coordination with O2 as the Sole Oxidant", Warratz, S.; Kornhaaß, C.; Cajaraville, A.; Niepötter, B.; Stalke, D.; Ackermann, L., Angew. Angew. Chem. Int. Ed., 2015, 54, 5513-5517

"Single-shot titrations and reaction monitoring by slice-selective NMR spectroscopy", Niklas, T.; Stalke, D.; John, M., Chem. Commun., 2015, 51, 1275-1277

"Synthesis, Characterization, and Theoretical Investigation of Two-Coordinate Palladium(0) and Platinum(0) Complexes Utilizing π-Accepting Carbenes", Roy, S.; Mondal, K. C.; Meyer, J.; Niepötter, B.; Köhler, C.; Herbst-Irmer, R.; Stalke, D.; Dittrich, B.; Andrada, D. M.; Frenking, G.; Roesky, H. W., Chem. Eur. J., 2015, 21, 9312-9318

"The Donor-Base-Free Aggregation of Lithium Diisopropyl Amide in Hydrocarbons Revealed by a DOSY Method", Neufeld, R.; John, M.; Stalke, D., Angew. Chem. Int. Ed., 2015, 54, 694-6998

"Triggered Exchange of Anionic for Neutral Guests inside a Cationic Coordination Cage", Löffler, S.; Lübben, J.; Krause, L.; Stalke, D.; Dittrich, B.; Clever, G. H., J. Am. Chem. Soc., 2015, 137, 1060-1063

"Triimidosulfonates as Acute Bite-Angle Chelates: Slow Relaxation of the Magnetization in Zero Field and Hysteresis Loop of a CoII Complex", Carl, E.; Demeshko, S.; Meyer, F.; Stalke, D., Chem. Eur. J., 2015, 21, 10109-10115

"Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(Dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT", Druzhinin, S. I.; Galievsky, V. A.; Demeter, A.; Kovalenko, S. A.; Senyushkina, T.; Dubbaka, S. R.; Knochel, P.; Mayer, P.; Grosse, C.; Stalke, D.; Zachariasse, K. A., J., Phys. Chem. A, 2015, 119, 11820-11836

Partner publications - Mark Spackman, CMC-Perth/UWA


Shi, M. W., Yu, L. J., Thomas, S. P., Karton, A. and Spackman, M. A., "Geometries, interaction energies and complexation free energies of 18-crown-6 with neutral molecules", CrystEngComm, 18(44), 2016, 8653-8663

Dey, D., Thomas, S. P., Spackman, M. A. and Chopra, D., "‘Quasi-isostructural polymorphism’in molecular crystals: inputs from interaction hierarchy and energy frameworks", Chemical Communications, 52(10), 2141-2144, 2016

Dey, D., Bhandary, S., Thomas, S. P., Spackman, M. A. and Chopra, D., "Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination", Physical Chemistry Chemical Physics, 18(46), 2016, 31811-31820

Roemer, M., Skelton, B. W., Piggott, M. J. and Koutsantonis, G. A., "1, 1′-Diacetyloctamethylferrocene: an overlooked and overdue synthon leading to the facile synthesis of an octamethylferrocenophane", Dalton Transactions, 45(47), 2016, 18817-18821

Fuller, R. O., Goh, B. M., Koutsantonis, G. A., Loedolff, M. J., Saunders, M. and Woodward, R. C., "A simple procedure for the production of large ferromagnetic cobalt nanoparticles", Dalton Transactions, 45(30), 2016, 11983-11989

Bock, S., Mackenzie, C. F., Skelton, B. W., Byrne, L. T., Koutsantonis, G. A. and Low, P. J., "Clusters as ligands: Synthesis, structure and coordination chemistry of ruthenium clusters derived from 4-and 5-ethynyl-2, 2′-bipyridine", Journal of Organometallic Chemistry, 812, 2016, 190-196

Harrowfield, J. M., Koutsantonis, G. A., Ogden, M. I., Sobolev, A. N. and White, A. H., "Deprotonation of Large Calixarenes–Cation Binding and Conformations", Australian Journal of Chemistry, 69(5), 2016, 546-554

Spackman, P. R., Jayatilaka, D. and Karton, A., "Basis set convergence of CCSD (T) equilibrium geometries using a large and diverse set of molecular structures", The Journal of Chemical Physics, 145(10), 2016, 104101

Spackman, P. R., Thomas, S. P. and Jayatilaka, D., "High Throughput Profiling of Molecular Shapes in Crystals", Scientific reports, 6, 2016


"Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c)", Shi, M.W.; Sobolev, A.N.; Schirmeister, T.; Engels, B.; Schmidt, T. C.; Luger, P.; Mebs, S.; Dittrich, B.; Chen, Y.-S.; Bak, J. M.; Jayatilaka, D.; Bond, C. S.; Turner, M. J.; Stewart, S. G.; Spackman, M. A.; Grabowsky, S.,  J. Chem., 2015, 39, 1628-1633

"Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals. Turner, M. J.; Thomas, S. P.; Shi, M.W.; Jayatilaka, D.; Spackman, M. A., Chem. Commun., 2015. 51, 3735-3738

"How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?, Spackman, M. A., Crys. Growth Des., 2015, 15, 5624-5628

"Supramolecular Recognition and Energy Frameworks in Host–Guest Complexes of 18-Crown-6 and Sulfonamides. Shi, M. W. Thomas, S. P.; Koutsantonis, G. A.; and Spackman, M. A., Cryst. Growth Des., 2015, 15, 5892-5900

"Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes, Spackman, P. R.; Karton, A., AIP Advances, 2015, 5, 057148


"Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals, Turner, M.J.; Grabowsky, S.; Jayatilaka, D.; Spackman, M.A., J. Phys. Chem. Lett., 2014, 5, 4249-4255

"Hirshfeld atom refinement for modelling strong hydrogen bonds, Woinska, M.; Jayatilaka, D.; Spackman, M.A.; Edwards, A.J.; Dominiak, P.M.; Wozniak, K.; Nishibori, E.; Sugimoto, K.; Grabowsky, S., Acta Cryst. A, 2014, 70, 483-498


"Simulations of guest transport in clathrates of Dianin's compound and hydroquinone", Nemkevich, A.; Spackman, M. A.; Corry, B. Chem. Eur. J 2013., 19, 8, 2676-2684

"Molecules in crystals", Spackman, M. A. Phys. Scr., 2013, 87, 048103


"Charge densities and crystal engineering, Spackman, M. A.; in "Modern Charge-Density Analysis", eds. C. Gatti & P. Macchi, Springer 2012, 553-572

"Supramolecular interactions between hexabromoethane and cyclopentadienyl ruthenium bromides: Halogen bonding or electrostatic organisation?", Fuller, R. O.; Griffith, C. S.; Koutsantonis, G. A.; Lapere, K. M.; Skelton, B. W.; Spackman, M. A.; White, A. H.; Wild, D. A.; CrystEngComm 2012, 14, 804-811  

"Seemingly simple group 8 cyclopentadienyl dicarbonyl metal halides: From little things, interesting things grow", Fuller, R. O.; Griffith, C. S.; Koutsantonis, G. A.; Lapere, K. M.; Skelton, B. W.; Spackman, M. A.; White, A. H.; Wild, D. A.; CrystEngComm 2012, 14, 812-818

Supramolecular polymorphism of the 1:1 molecular salt (adamantane-1-carboxylate-3,5,7-tricarboxylic acid)•(hexamethylenetetraminium). A "failed" crystal engineering attempt", Lemmerer, A.; Bernstein, J.; Spackman, M. A.; Chem. Commun. 2012, 48, 1883-1885

"Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile", Nemkevich, A.; Corry, B.; Spackman, M. A., Phys. Chem. Chem. Phys. 2012, 14, 1570-1572

"Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation",Grabowsky, S.; Dean P. M.; Skelton, B. W.; Sobolev, A. N.; Spackman, M. A.; White, A. H.; CrystEngComm 2012, 14, 1083-1093

"Properties of atoms under pressure: Bonded interactions of the atoms in three perovskites", Gibbs, G. V.; Wang, D.; Hin, C.; Ross, N. L.; Cox, D. F.; Crawford, T. D.; Spackman, M. A.; Angel, R. J., J. Chem. Phys. 2012, 137, 164313-1 – 164313-11


"Visualisation and characterisation of voids in crystalline materials", Turner M.J.; McKinnon J.J., Jayatilaka D.; Spackman M.A., CrystEngComm 2011, 13, 1804-1813

"Temperature-dependent crystal structure of the isopropanol clathrate of Dianin's compound", Lee J.J.; Fuller R.O.; Sobolev A.N.; Clausen H.F.; Overgaard J.; Koutsantonis G.A.; Iversen B.B.; Spackman M.A., Chem. Commun. 2011, 47, 2029-2031

"Mechanism of Concerted Hydrogen Bond Reorientation in Clathrates of Dianin’s Compound and Hydroquinone", Nemkevich A.; Spackman M.A.; Corry B., J. Am. Chem. Soc. 2011, 133, 18880-18888


"Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E", Dittrich B.; Bond C.S.; Kalinowski R.; Spackman M.A.; Jayatilaka D., Cryst. Eng. Comm. 2010, 12, 2419-2423

"Combined structure-factor phase measurement and theoretical calculations for mapping of chemical bonds in GaN", Jiang B.; Zuo J.M.; Holec D.; Humphreys C.J.; Spackman M.A.; Spence J.C.H., Acta Cryst. 2010, A66, 446-450

"Molecular dynamics simulations of structure and dynamics of organic molecular crystals", Nemkevich A.; Bürgi H.-B.; Spackman M.A.; Corry B., Phys. Chem. Chem. Phys. 2010, 12, 14916-14929

"Physical and crystallographic characterisation of the mGlu5 antagonist MTEP and its monohydrochloride", McIldowie M.J.; Gandy M.N.; Skelton B.W.; Brotchie J.M.; Koutsantonis G.A.; Spackman M.A.; Piggott M.J., J. Pharm. Sci. 2010, 99, 234-245

Partner publications - Carlo Gatti, D. Ceresoli, L. Lo Presti, F. Cargnoni, CMC-Milano


Tomerini, D., Gatti, C. and Frayret, C., "Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?", Physical Chemistry Chemical Physics, 18(4), 2016, 2442-2448

Gatti, C., Saleh, G. and Lo Presti, L., "Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals", Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 72(2), 2016, 180-193

Menichetti, G., Colle, R., Gatti, C. and Grosso, G., "Heterointerface Electronic States and Charge Transport of Crystalline N, N′-1H, 1H′-Perfluorobutil Dicyanoperylene Diimide in Field-Effect Transistor Configuration", The Journal of Physical Chemistry C, 120(22), 2016, 12083-12091

Tomerini, D., Politano, O., Gatti, C. and Frayret, C., "Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of naphtho-, biphenyl-and biphenylene-quinone isomers", Physical Chemistry Chemical Physics, 18(38), 2016, 26651-26660

Macetti, G., Loconte, L., Rizzato, S., Gatti, C. and Lo Presti, L., "Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure", Crystal Growth & Design, 16(10), 2016, 6043-6054

Belmonte, D., Gatti, C., Ottonello, G., Richet, P. and Vetuschi Zuccolini, M., "Ab Initio Thermodynamic and Thermophysical Properties of Sodium Metasilicate, Na2SiO3, and Their Electron-Density and Electron-Pair-Density Counterparts", The Journal of Physical Chemistry A, 120(44), 2016, 8881-8895

Ribeiro, R. A. P., de Lazaro, S. R. and Gatti, C., "The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO 3 (A= Mn, Fe, Ni) case study", RSC Advances, 6(103), 2016, 101216-101225

Kiffner, M., Ceresoli, D., Li, W. and Jaksch, D., "Quantum mechanical calculation of Rydberg–Rydberg autoionization rates", Journal of Physics B: Atomic, Molecular and Optical Physics, 49(20), 2016,204004

Tantardini, C., Ceresoli, D. and Benassi, E., "Source function and plane waves: Toward complete bader analysis", Journal of Computational Chemistry, 37(23), 2016, 2133-2139

del Castillo, E., Achilli, S., Cargnoni, F., Ceresoli, D., Soave, R. and Trioni, M. I., "Spin-filtering in graphene junctions with Ti and Co adsorbates", Chemical Physics, 478, 2016, 91-96

Genova, A., Ceresoli, D. and Pavanello, M., "Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical", The Journal of Chemical Physics, 144(23), 2016, 234105

Giofré, D., Ceresoli, D., Fratesi, G. and Trioni, M. I., "Electronic transport in BN substituted bilayer graphene nanojunctions", Physical Review B, 93(20), 2016, 205420

Agapito, L. A., Fornari, M., Ceresoli, D., Ferretti, A., Curtarolo, S. and Nardelli, M. B., "Accurate tight-binding Hamiltonians for two-dimensional and layered materials", Physical Review B, 93(12), 2016, 125137

Chiarello, G. L., Zuliani, A., Ceresoli, D., Martinazzo, R. and Selli, E.," Exploiting the photonic crystal properties of TiO2 nanotube arrays to enhance photocatalytic hydrogen production", ACS Catalysis, 6(2), 2016, 1345-1353

Kesarkar, S., Mróz, W., Penconi, M., Pasini, M., Destri, S., Cazzaniga, M., Ceresoli, D., Mussini, P. R., Baldoli, C., Giovannella, U. and Bossi, A., "Near‐IR Emitting Iridium (III) Complexes with Heteroaromatic β‐Diketonate Ancillary Ligands for Efficient Solution‐Processed OLEDs: Structure–Property Correlations", Angewandte Chemie, 128(8), 2016, 2764-2768

Gavezzotti, A., Colombo, V. and Lo Presti, L., "Facts and Factors in the Formation and Stability of Binary Crystals", Crystal Growth & Design, 16(10), 2016, 6095-6104

Rainoldi, G., Faltracco, M., Presti, L. L., Silvani, A. and Lesma, G., "Highly diastereoselective entry into chiral spirooxindole-based 4-methyleneazetidines via formal [2+ 2] annulation reaction", Chemical Communications, 52(77), 2016, 11575-11578

Gavezzotti, A. and Presti, L. L., "Building Blocks of Crystal Engineering: A Large-Database Study of the Intermolecular Approach between C–H Donor Groups and O, N, Cl, or F Acceptors in Organic Crystals", Crystal Growth & Design, 16(5), 2016, 2952-2962

Christodoulou, M. S., Zarate, M., Ricci, F., Damia, G., Pieraccini, S., Dapiaggi, F., Dapiaggi, M., Sironi, M., Presti, L. L., Garcia-Argaez, A.N., Dalla Via, L. and Passarella, D., "4-(1, 2-diarylbut-1-en-1-yl) isobutyranilide derivatives as inhibitors of topoisomerase II", European journal of medicinal chemistry, 118, 2016,79-89

Leal, A., Zhang, X., Barranco, M., Cargnoni, F., Hernando, A., Mateo, D., Mella, M., Drabbels, M. and Pi, M., "Dynamics of photoexcited Ba+ cations in 4He nanodroplets", The Journal of chemical physics, 144(9), 2016, 094302

del Castillo, E., Cargnoni, F., Soave, R. and Trioni, M. I., "Spin-polarized charge transfer induced by transition metal adsorption on graphene", Physica Scripta, 91(5), 2016, 53007-53013


"Energetics of Non-Covalent Interactions from Electron and Energy Density Distributions, Saleh, G.; Presti, L. L.; Gatti, C., Comp. Theoretical Chem. Special Issue: Understanding structure and Reactivity from Topology and Beyond, 2015, 1053, 53-59,

"Engineering of unsubstituted quinoid-like frameworks enabling a 2 V vs Li+/Li redox voltage tunability and related derivatives, Tomerini, D.; Gatti, C.; Frayret, C., PCCP, 2015, 17, 8604-8608

"Insights on Spin Polarization through the Spin Density Source Function, Gatti, C.; Orlando, A. M.; Presti, L. L., Chem. Sci., 2015, 6, 3845-3852

"Six questions on Topology in Theoretical Chemistry, Ayers, P. W.; Boyd, R. J.; Bultinck, P.; Caffarel, M.; Carbo-Dorca, R.; Causa, M.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Coppens, P.; Gatti, C.; Grabowski, S.; Lazzeretti, P.; Pendás A. M.; Popelier, P. L.; Ruedenberg, K.; Rzepa, H.; Savin, A.; Sax, A.; Schwarz, W. H. E.; Shahbazian, S.; Silvi; B.; Sola, M.; Tsirelson V., Comp. Theoretical Chem., Special Issue: Understanding structure and Reactivity from Topology and Beyond, 2015, 1053, 2-16

"Spin asymmetric band gap opening in graphene by Fe adsorption, Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G.F.; Trioni, M.I., Surface Science, 2015, 634, 62-67

"Spin diffusion in the low-dimensional molecular quantum Heisenberg antiferromagnet Cu(pyz)(NO3)2 detected with implanted muons, Xiao, F.; Möller, J. S.; Lancaster, T.; Williams, R .C.; Pratt, F. L.; Blundell, S .J.; Ceresoli, D.; Barton, A. M.; Manson, J. L., Phys. Rev. B, 2015, 91, 144417

"Subsystem real-time Time Dependent Density Functional Theory, Kristhal, A.; Ceresoli, D.; Pavanello, M.; J. Chem. Phys., 2015, 142, 154116

"Thermoelastic properties of alpha-iron from first principles", Dragoni, D. ; Ceresoli, D.; Marzari, N., Phys. Rev. B, 2015, 91, 104105