Canna A, Prinster A, Fratello M, Puglia L, Magliulo M, Cantone E, Pirozzi MA, Di Salle F, Esposito F
A low-cost open-architecture taste delivery system for gustatory fMRI and BCI experiments
J Neurosci Methods (ISSN: 0165-0270, 1872-678xelectronic, 0165-0270linking), 2019 Jan 1; 311: 1-12.

Sciacca MFM, Tempra C, Scollo F, Milardi D, La Rosa C
Amyloid growth and membrane damage: Current themes and emerging perspectives from theory and experiments on Abeta and hIAPP
Bba-Gen Subjects (ISSN: 0005-2736print, 0005-2736linking), 2018 Mar 1; N/D: 1625-1638.

Bonaccorso C, Grasso G, Musso N, Barresi V, Condorelli DF, La Mendola D, Rizzarelli E
Water soluble glucose derivative of thiocarbohydrazone acts as ionophore with cytotoxic effects on tumor cells
J Chem Res (ISSN: 0162-0134, 1873-3344, 1873-3344electronic), 2018; 182: 92-102.

Magrì A, Tabbì G, Breglia R, De Gioia L, Fantucci P, Bruschi M, Bonomo RP, La Mendola D
Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.

Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.

Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.

Vayá I, Brazard J, Huix-rotllant M, Thazhathveetil AK, Lewis FD, Gustavsson T, Burghardt I, Improta R, Markovitsi D
High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016; 22(14): 4904-4914.

Granata D, Amato U, Alfano B
MRI denoising by nonlocal means on multi-GPU
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.

Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.

Marasco D, Messori L, Marzo T, Merlino A
Oxaliplatin vs. cisplatin: Competition experiments on their binding to lysozyme
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(22): 10392-10398.

Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.

Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.

Improta R, Ferrer FJ, Stendardo E, Santoro F
Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations
Chemphyschem (ISSN: 1439-4235, 1439-7641), 2014 Oct 20; 15(15): 3320-3333.

Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.

Improta R
Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.

Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.

GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
The Copper (ii) And Zinc (ii) Coordination Mode Of Hexxh And Hxxeh Motif In Small Peptides: The Role Of Carboxylate Location And Hydrogen Bonding Network
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.

Alcides Petruk A, Vergara A, Estrin D, Merlino A
Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.

Galdiero S, Falanga A, Cantisani M, Vitiello M, Morelli G, Galdiero M
Peptide-Lipid Interactions: Experiments and Applications
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067electronic), 2013 Sep; 14(9): 18758-18789.

Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
UV-light-induced hydrogen transfer in guanosine-guanosine aggregates
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.

Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.

Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.

Improta R
Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.

Faiella M, Maglio O, Nastri F, Lombardi A, Lista L, Hagen WR, Pavone V
De Novo Design, Synthesis and Characterisation of MP3, A New Catalytic Four-Helix Bundle Hemeprotein
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2012 Dec 7; 18(50): 15960-15971.

Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.

Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
Copper(II) complexes of rat amylin fragments
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.

Improta R, Vitagliano L, Esposito L
Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.

BETOCCHI S, PACE L, VILLARI B, ALFANO B, CIARMIELLO A, SALVATORE M, CHIARIELLO M
The T2K experiment
Nucl Instrum Meth A (ISSN: 0168-9002), 2011; 659(1): 106-135.

Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.

Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.

Grasso G, D'Agata R, Zanoli L, Spoto G
Microfluidic networks for surface plasmon resonance imaging real-time kinetics experiments
Microchemical Journal (ISSN: 0026-265x), 2009 Sep; 93(1): 82-86.

Santoro F, Improta R, Barone V
Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.

Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.

Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.

Milardi D, Pappalardo M, Pannuzzo M, Grasso DM, Rosa CL
The role of the Cys2-Cys7 disulfide bridge in the early steps of Islet amyloid polypeptide aggregation: A molecular dynamics study
Chem Phys Lett (ISSN: 0009-2614), 2008 Oct 1; 463(4-6): 396-399.

Dalla Serra M, Cirioni O, Vitale RM, Renzone G, Coraiola M, Giacometti A, Potrich C, Baroni E, Guella G, Sanseverino M, De Luca S, Scalise G, Amodeo P, Scaloni A
Structural features of distinctin affecting peptide biological and biochemical properties
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 29; 47(30): 7888-7899.

Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.

Improta R, Berisio R, Vitagliano L
Contribution of dipole-dipole interactions to the stability of the collagen triple helix
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2008 May; 17(5): 955-961.

Santoro F, Barone V, Improta R
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.

Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.

Improta R, Scalmani G, Frisch MJ, Barone V
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.

Santoro F, Lami A, Improta R, Barone V
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.

Santoro F, Barone V, Benzi C, Improta R
Excited state properties of sizable molecules in solution: From structure to reactivity
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.

Santoro F, Barone V, Improta R
Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.

Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.

Santoro F, Barone V, Gustavsson T, Improta R
Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.

Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.

Improta R, Barone V, Scalmani G, Frisch MJ
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.

Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.

Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.

Improta R, Barone V
Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.

Arena G, Bonomo RP, Contino A, Sgarlata C, Spoto G, Tabbì G
Influence of the coordination geometry on the physicochemical properties of a copper(II) complex with a tailor-made calixarene-based ligand bearing dipyridyl pendants. An ESR, UV-Vis and CV study
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.

Berisio R, Granata V, Vitagliano L, Zagari A
Imino acids and collagen triple helix stability: Characterization of collagen-like polypeptides containing Hyp-Hyp-Gly sequence repeats
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Sep 22; 126(37): 11402-11403.

Barone V, Improta R, Rega N
Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.

Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.

Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.

Saracino GA, Improta R, Scalmani G, Barone V
Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.

Saviano M, Rossi F, Filizola M, Di Blasio B, Pedone C
[Aib5, 6-D-Ala8]-cyclolinopeptide A, grown from a benzene/acetonitrile mixture
Acta Crystallogr Sect C Cryst Struct Commun (ISSN: 0108-2701), 1995 Apr 15; 51: Pt-Pt.

Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.

Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.

Tancredi T, Benedetti E, Grimaldi M, Pedone C, Rossi F, Saviano M, Temussi PA, Zanotti G
Ion binding of cyclolinopeptide A: An NMR and CD conformational study
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1991 May; 31(6): 761-767.