Publications

h-index = 12 (April 2014)

• K. Adhikari, K.M. Flurchick, L. Valenzano*, Mimicking Thermal Effects in Molecular Crystals: A Quantum Chemical Investigation on Aspirin and Paracetamol Most Stable Polymorphs, 2014, submitted
• J. Huang, L. Valenzano, T.V. Singh, R. Pandey, G.N. Sant, The Influence of (Mg, Al, Fe) Impurities on Triclinic Ca₃SiO₅: Interpretations from First Principles Calculations, 2014, Crystal Growth and Design, DOI: 10.1021/cg401647f
•  S. Chavan, F. Bonino, L. Valenzano, B. Civalleri, C. Lamberti, N. Acerbi, J. Cavka, M. Leistner, S. Bordiga, Fundamental Aspects of H₂S Adsorption on CPO-27-Ni, 2013, J. Chem. Phys. C, 117, 15615-15622
• D. Gianolio, J.G. Vitillo, B. Civalleri, S. Bordiga, U. Olsbye, K.P. Lillerud, L. Valenzano, C. Lamberti, Combined Study of Structural Properties on Metal-Organic Frameworks with Same Topology but Different Linkers or Metal, 15^th International Conference on X-ray Absorption Fine Structure (XAFS15), 2013, Journal of Physics: Conference Series, 430, 012134
• S. Zhu, J. Bi, G. Vegesna,  J. Zhang, F.-T. Luo, L. Valenzano*, H. Liu, Functionalization of BODIPY Dyes at 2,6-Positions through Formyl Groups, 2013, RSC Advances, 3, 4793-4800
• J. Zhang, S. Zhu, L. Valenzano, F.-T. Luo, H. Liu, BODIPY-based Ratiometric Fluorescent Probes for Sensitive and Selective Sensing of Cyanide Ion, 2013, RSC Advances 3, 68-74
• A.J. Kennedy, L. Valenzano*, Computational Prediction of the Behavior of MOF-74 under Hydrated Conditions, 2012, Am. Chem. Soc., Div. Fuel Chem., 57 (1), 913-916
• J. C. Tan, B. Civalleri, C.-C. Lin, L. Valenzano, R. Galvelis, P.-F. Chen, T.-D. Bennet, C. Mellot-Draznieks, C. M. Zicovich-Wilson, A. K. Cheetham, Elasticity of Sodalite ZIF-8: a Porous Metal-Organic Framework Material with an Exceptionally Low Shear Modulus, 2012, Phys. Rev. Lett. 108, 095502
• S. Chavan, J. G. Vitillo, D. Gianoglio, O. Zavorotynska, B. Civalleri, S. Jakobsen, M.H. Nilsen, L. Valenzano, C. Lamberti, K. P. Lillerud, S. Bordiga, H₂ storage in isostructural UiO-67 and UiO-66 MOFs, 2012, PCCP, 14, 1614
•  W. F. Perger, W. J. Slough, L. Valenzano,  K. M. Flurchick, Calculation of the vibrational spectra of RDX as a function of pressure using the Grimme DFT potential, 2012, AIP Conf. Proc. 1426, 571
• K. M. Flurchick, W. F. Perger, W. J. Slough, L. Valenzano, Gamma phase RDX: vibrational features providing insight into the alpha-gamma phase transition, 2012, AIP Conf. Proc. 1426, 567
• W. J. Slough, L. Valenzano, W. F. Perger, The terahertz infrared spectrum of cyclotrimethylenetrinitramine: targeting anharmonic modes for the fingerprinting and detection of RDX, 2012, AIP Conf. Proc. 1426, 1219
• J. Criswell, W. F. Perger, K. M. Flurchick, L. Valenzano, W. J. Slough, The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol, 2012, AIP Conf. Proc. 1426, 1179
• L. Valenzano, W. J. Slough, W. F. Perger, Accurate Prediction of Second-Order Elastic Constants from First Principles: PETN and TATB, 2012, AIP Conf. Proc. 1426, 1191
• L. Valenzano, B. Civalleri, K. Sillar, J. Sauer, Heat of adsorption of CO and CO₂ in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn), 2011, J. Phys. Chem. C, 115, 21777
• L. Valenzano, B. Civalleri, W. F. Perger, Ab-initio fully periodic characterization of MOF-74-M (M=Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption, MRS Online Proceedings Library, 1366, mrss11-1366-uu11-04 doi:10.1557/opl.2011.1329
• L. Valenzano, J. G. Vitillo, S. Chavan, B. Civalleri, F. Bonino, S. Bordiga, C. Lamberti, Structure-activity relationships    of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory, 2012, Catal. Today, 182, 67
• F. Bardelli, M. Benvenuti, P. Costagliola, F. Di Benedetto, P. Lattanzi, C. Meneghini, M. Romanelli, L. Valenzano, Arsenic uptake by natural calcite: an XAS study, 2011, Geo. Cosmo. Acta, 75, 3011–3023
• L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga, M. Nilsen, S. Jakobsen, K.P. Lillerud, C. Lamberti, Disclosing the complex structure of UiO-66: a synergic combination of experiment and theory, 2011, Chem. Mater., 23, 1700-1718
• L. Valenzano, B. Civalleri, S. Chavan, G.T. Palomino, C.O. Arean, S. Bordiga, Computational and experimental studies on the adsorption of CO, N₂ and CO₂ on Mg-MOF-74, 2010, J. Phys. Chem. C, 114, 11185-11191
• A. Meyer, M. Ferrero, L. Valenzano, C.M. Zicovich-Wilson, R. Orlando, R. Dovesi, Coupled Perturbed HF/KS calculation of the dielectric constant of crystalline systems. The case of six members of the garnet family, 2010, AIP Conference Proceedings, ICCMSE 2009
• L. Valenzano,  F. Pascale, M. Ferrero, R. Dovesi, Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca₃Cr₂Si₃O₁₂ Uvarovite garnet, 2010, Int. J. Quantum Chem., 117, 416-421
• A.M. Ferrari, L. Valenzano, A. Meyer, R. Orlando, R. Dovesi, Quantum-mechanical Ab initio simulation of the Raman and IR spectra of Fe₃Al₂Si₃O₁₂ Almandine, 2009, J. Phys. Chem. A, 113, 11289-11294
• L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri, R. Dovesi, Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn₃Al₂Si₃O₁₂ Spessartine, 2009, Phys. Chem. Min., 36, 415-420
• R. Dovesi, L. Valenzano, F. Pascale, R. Orlando, The ab initio quantum-mechanical simulation of the RAMAN spectrum of Grossular, 2009, J. Raman Spec., 40, 416-418
• R. Demichelis, Y. Noel, C.M. Zicovich-Wilson, C. Roetti, L. Valenzano, R. Dovesi, Ab initio quantum mechanical study of akdalaite (5 Al₂O₃,H₂O): structure and vibrational spectrum, 2008, J.  Phys. Conference Series, 117, 012013
• C.M. Zicovich-Wilson, F.J. Torres, F. Pascale, L. Valenzano, R. Orlando, R. Dovesi, Ab initio simulation of the IR spectra of Pyrope, Grossular, and Andradite, 2008, J. Comp. Chem., 29, 2268-2278
• B. Civalleri, C.M. Zicovich-Wilson, L. Valenzano, P. Ugliengo, B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals, 2008, CrystEngComm, 10, 405-410
• L. Valenzano, Y. Noel, R. Orlando, C.M. Zicovich-Wilson, M. Ferrero, R. Dovesi, Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite, 2007, Theor. Chem. Acc., 117, 991-1000
• L. Valenzano, F.J. Torres, K. Doll, F. Pascale, C.M. Zicovich-Wilson, R. Dovesi, Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO₃ calcite, 2006, Z. Phys. Chem., 220, 893-912
• L. Valenzano, M.C. van Hemert, G.-J. Kroes, Photodissociation of the water dimer: Three-dimensional quantum dynamics studies on diabatic potential-energy surfaces, 2005, J. Chem. Phys., 123, 034303 - Note: this paper was selected for the August 1^st, 2005 issue of  ''Virtual Journal of Biological Physics Research'' published by the American Physical Society and the American Institute of Physics
• R.E. Moss, L. Valenzano, Relativistic corrections for the vibration-rotation levels of the ground electronic state of the Hydrogen molecular cation H₂⁺, 2003, Mol. Phys., 101, 2635-2646
• R.E. Moss, L. Valenzano, The dipole polarizability of the Hydrogen molecular cation HD⁺ and its isotopomers, 2002, Mol. Phys., 100, 1527-1535
• R.E Moss, L. Valenzano, Adiabatic and non-adiabatic corrections to properties of the Hydrogen molecular cation and its isotopomers: dissociation energies and bond lengths, 2002, Mol. Phys., 100, 649-654