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L. Valenzano · SciRah

Researcher profile · Semantic Scholar

L. Valenzano

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L. Valenzano — researcher profile on SciRah

h-index: 20
Works: 54
Citations: 4,704

Most-cited papers

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga +4 more
20111,704 citations Open access
Semantic Scholar
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
B. Civalleri, C. Zicovich-Wilson, L. Valenzano, P. Ugliengo
2008770 citations
Semantic Scholar
H2 storage in isostructural UiO-67 and UiO-66 MOFs.
S. Chavan, J. G. Vitillo, D. Gianolio, Olena Zavorotynska +7 more
2012Physical Chemistry, Chemical Physics - PCCP376 citations Open access
Semantic Scholar
Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74
L. Valenzano, B. Civalleri, S. Chavan, G. Palomino +3 more
2010341 citations
Semantic Scholar
Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework.
Jin-Chong Tan, B. Civalleri, Chung-cherng Lin, L. Valenzano +6 more
2012Physical Review Letters198 citations Open access
Semantic Scholar
Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite
L. Valenzano, F. J. Torres, K. Doll, F. Pascale +2 more
2006183 citations
Semantic Scholar
Heats of adsorption of CO and CO2 in metal-organic frameworks: Quantum mechanical study of CPO-27-M (M = Mg, Ni, Zn)
L. Valenzano, B. Civalleri, Kaido Sillar, J. Sauer
2011129 citations
Semantic Scholar
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
L. Valenzano, Y. Noël, R. Orlando, C. Zicovich-Wilson +2 more
2007115 citations
Semantic Scholar
Fundamental Aspects of H2S Adsorption on CPO-27-Ni
S. Chavan, F. Bonino, L. Valenzano, B. Civalleri +5 more
201392 citations Open access
Semantic Scholar
Unusual Fluorescent Responses of Morpholine-functionalized Fluorescent Probes to pH via Manipulation of BODIPY’s HOMO and LUMO Energy Orbitals for Intracellular pH Detection
Jingtuo Zhang, Mu Yang, Wafa Mazi, K. Adhikari +6 more
2015ACS Sensors86 citations Open access
Semantic Scholar
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite
C. Zicovich-Wilson, F. J. Torres, F. Pascale, L. Valenzano +2 more
2008Journal of Computational Chemistry86 citations
Semantic Scholar
Arsenic uptake by natural calcite: An XAS study
F. Bardelli, M. Benvenuti, P. Costagliola, F. di Benedetto +4 more
201184 citations
Semantic Scholar
Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory
L. Valenzano, J. G. Vitillo, S. Chavan, B. Civalleri +3 more
201270 citations Open access
Semantic Scholar
A Cyanine-based Fluorescent Cassette with Aggregation-induced Emission for Sensitive Detection of pH Changes in Live Cells
Ming-Xi Fang, S. Xia, Jian-Heng Bi, T. P. Wigstrom +6 more
2018Chemical Communications60 citations Open access
Semantic Scholar
BODIPY-based ratiometric fluorescent probes for the sensitive and selective sensing of cyanide ions
Jingtuo Zhang, Shilei Zhu, L. Valenzano, Fen-Tair Luo +1 more
201355 citations
Semantic Scholar
Framework and Channel Modifications in Mayenite (12CaO·7Al2O3) Nanocages By Cationic Doping
Jian Huang, L. Valenzano, G. Sant
201550 citations
Semantic Scholar
Electronic Origin of Doping-Induced Enhancements of Reactivity: Case Study of Tricalcium Silicate
Jian Huang, Bu Wang, Yingtian Yu, L. Valenzano +2 more
201538 citations
Semantic Scholar
Influence of (Al, Fe, Mg) Impurities on Triclinic Ca3SiO5: Interpretations from DFT Calculations
Jian Huang, L. Valenzano, T. Singh, R. Pandey +1 more
201437 citations
Semantic Scholar
Accurate prediction of second-order elastic constants from first principles: PETN and TATB
L. Valenzano, W. Slough, W. Perger
201234 citations Open access
Semantic Scholar
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Fe3Al2Si3O12 almandine.
A. Ferrari, L. Valenzano, A. Meyer, R. Orlando +1 more
2009Journal of Physical Chemistry A30 citations
Semantic Scholar
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri +1 more
200920 citations
Semantic Scholar
Ab initioquantum-mechanical simulation of the Raman spectrum of grossular
R. Dovesi, L. Valenzano, F. Pascale, C. Zicovich-Wilson +1 more
200919 citations
Semantic Scholar
Ab-initio quantum mechanical study of akdalaite (5Al 2 O 3 · H 2 O): structure and vibrational spectrum
R. Demichelis, Y. Noël, C. Zicovich-Wilson, C. Roetti +2 more
200817 citations Open access
Semantic Scholar
Photodissociation of the water dimer: three-dimensional quantum dynamics studies on diabatic potential-energy surfaces.
L. Valenzano, M. V. van Hemert, G. Kroes
2005Journal of Chemical Physics16 citations
Semantic Scholar
Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 uvarovite garnet
L. Valenzano, F. Pascale, M. Ferrero, R. Dovesi
201015 citations
Semantic Scholar
The dipole polarizability of the hydrogen molecular cation HD+ and other isotopomers
R. E. Moss, L. Valenzano
200215 citations
Semantic Scholar
Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal
D. Gianolio, J. G. Vitillo, B. Civalleri, S. Bordiga +4 more
201313 citations Open access
Semantic Scholar
Adiabatic and non-adiabatic corrections to properties of the hydrogen molecular cation and its isotopomers: dissociation energies and bond lengths
R. E. Moss, L. Valenzano
200213 citations
Semantic Scholar
Relativistic corrections for the vibration-rotation levels of the ground electronic state of the hydrogen molecular cation H+ 2
R. E. Moss, L. Valenzano
200310 citations
Semantic Scholar
A hybrid density functional study on the effects of pressure on paracetamol and aspirin polymorphs
K. Adhikari, K. Flurchick, L. Valenzano
20157 citations
Semantic Scholar
Effects of volumetric expansion in molecular crystals: A quantum mechanical investigation on aspirin and paracetamol most stable polymorphs
K. Adhikari, K. Flurchick, L. Valenzano
20156 citations
Semantic Scholar
Part I: C 2 sbnd C 4 hydrocarbons separation addressed via molecular cluster models carved out from periodic MOF-74-Mg/Zn structures
Gemechis D Degaga, L. Valenzano
20165 citations
Semantic Scholar
Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT
K. Adhikari, K. Flurchick, L. Valenzano
20155 citations
Semantic Scholar
Part II: Quantum mechanical prediction of heats of adsorption for C 2 -C 4 hydrocarbons in MOF-74-Mg/Zn periodic structures
Gemechis D Degaga, L. Valenzano
20173 citations
Semantic Scholar
γ Phase RDX: Initial study of geometry, spectrum and EOS
K. Flurchick, W. Perger, W. Slough, L. Valenzano
20122 citations Open access
Semantic Scholar
Coupled perturbed HF/KS calculation of the dielectric constant of crystalline systems. The case of six members of the garnet family
A. Meyer, M. Ferrero, L. Valenzano, C. Zicovich-Wilson +2 more
20122 citations
Semantic Scholar
Exceptionally Low ShearModulus in a Prototypical Imidazole-BasedMetal-Organic Framework
Jin-Chong Tan, B. Civalleri, Chung-cherng Lin, L. Valenzano +6 more
20122 citations
Semantic Scholar
Ab-initio quantum mechanical study of akdalaite (5Al2O3· H2O): structure and vibrational spectrum
R. Demichelis, Y. Noel, C. Zicovich-Wilson, C. Roetti +2 more
20082 citations Open access
Semantic Scholar
Quantum chemistry as a tool to assess energetic and spectroscopic properties of C1 and C2 hydrocarbons in MOF-74-Mg
Gemechis D Degaga, L. Valenzano
2018Theoretical Chemistry accounts1 citations
Semantic Scholar
Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs
L. Valenzano, J. G. Vitillo, S. Chavan, B. Civalleri +3 more
20141 citations
Semantic Scholar
Calculation of the vibrational spectra of α-rdx using the grimme DFT potential
W. Perger, W. Slough, L. Valenzano, K. Flurchick
20121 citations
Semantic Scholar
The effect of a simulated volumetric expansion: Calculated vibrational properties and elastic constants of pentaerythritol
John Criswell, W. Perger, K. Flurchick, L. Valenzano +1 more
20111 citations
Semantic Scholar
Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption
L. Valenzano, B. Civalleri, W. Perger
20111 citations
Semantic Scholar
Ab-initio quantum mechanical study of akdalaite (5Al2O3*H2O): Structure and vibrational spectrum, Locality: Theoretical structure
R. Demichelis, Y. Noël, M. Zicovich-WilsonC, C. Roetti +2 more
20081 citations
Semantic Scholar
Production and storage of hydrogen; a first principles approach
R. A. Olsen, L. Valenzano, G. K. Krishna Mohan
20021 citations
Semantic Scholar
Molecules, surfaces, crystals: A quantum chemical quest from fundamentals to applications
L. Valenzano
20160 citations
Semantic Scholar
Active Pharmaceutical Ingredients: Prediction of Physical-Chemical Properties from First Principles
L. Valenzano
20130 citations
Semantic Scholar
The terahertz infrared spectrum of cyclotrimethylenetrinitramine: Targeting anharmonic modes for the fingerprinting and detection of RDX
W. Slough, L. Valenzano, W. Perger
20110 citations Open access
Semantic Scholar
Van der Waals materials: what is the origin of the disagreement between ab initio calculations and experiments?
L. Valenzano, W. Perger, John Criswell, W. Slough
20110 citations
Semantic Scholar
Structure-activity relationships of simple molecules adsorbed on MOF materials: in situ experiments vs. theory
C. Lamberti, L. Valenzano, B. Civalleri, J. G. Vitillo +3 more
20110 citations
Semantic Scholar

Frequent co-authors

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B. Civalleri×14
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B. Civalleri — researcher profile on SciRah
R. Dovesi×11
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C. Zicovich-Wilson×10
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