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Journal of Computational Chemistry|May 25, 2024
The interaction of thiocyanate with peptides-A computational studyOrlando Crescenzi, Giuseppe Graziano
Biomimetics (Basel, Switzerland)|May 21, 2019
Kaxiras's Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired PlatformOrlando Crescenzi, Marco D'Ischia, Alessandra Napolitano
Magnetic Resonance in Chemistry : MRC|September 15, 2004
Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theoryCaterina Benzi, Orlando Crescenzi, Michele Pavone, et al.
The Journal of Organic Chemistry|January 26, 1996
Oxidative Polymerization of the Pheomelanin Precursor 5-Hydroxy-1,4-benzothiazinylalanine: A New Hint to the Pigment StructureAlessandra Napolitano, Sofia Memoli, Orlando Crescenzi, et al.
Proteins|April 28, 2006
Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pK(a) calculations and molecular dynamics simulationsEmma Langella, Roberto Improta, Orlando Crescenzi, et al.
The Journal of Chemical Physics|July 8, 2008
Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test caseJulien Bloino, Malgorzata Biczysko, Orlando Crescenzi, et al.
FEBS Letters|March 21, 2002
NMR studies of flexible peptides in cavities mimicking the synaptic cleftLuca Pavone, Orlando Crescenzi, Teodorico Tancredi, et al.
The Journal of Physical Chemistry. B|July 21, 2006
Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approachOrlando Crescenzi, Michele Pavone, Filippo De Angelis, et al.
Physical Chemistry Chemical Physics : PCCP|July 8, 2011
Oxidation mechanism of diethyl ether: a complex process for a simple moleculeStefania Di Tommaso, Patricia Rotureau, Orlando Crescenzi, et al.
Chemical Research in Toxicology|April 22, 2003
Nitrite-induced nitration pathways of retinoic acid, 5,6-epoxyretinoic acid, and their esters under mildly acidic conditions: toward a reappraisal of retinoids as scavengers of reactive nitrogen speciesLucia Panzella, Paola Manini, Orlando Crescenzi, et al.
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