Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (187 views visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 7.458, 5-year impact factor Impact factor a 5 anni: 7.536
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075875&partnerID=40&md5=66826b56424b94b8aef5f5b1de95dba0
Keywords Parole chiave: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,
Affiliations Affiliazioni:
*** IBB - CNR ***
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy
References Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gustavsson, T., Improta, R., Markovitsi, D., DNA/RNA: Building Blocks of Life under UV Irradiation (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030
Gonzáles, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andrés, L., Merchán, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Matsika, S., Krause, P., Nonadiabatic Events and Conical Intersections (2011) Annu. Rev. Phys. Chem., 62, pp. 621-643
Szalay, P., Watson, T., Perera, A., Lotrich, V., Bartlett, R., Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Fleig, T., Knecht, S., Hättig, C., Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level (2007) J. Phys. Chem. A, 111, pp. 5482-5491
Silva-Junior, M.R., Schreiber, M., Sauer, S.P.A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Altoè, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Picconi, D., Avila Ferrer, F.J., Improta, R., Lami, A., Santoro, F., Quantum-Classical Effective-Modes Dynamics of the ππ* nπ* Decay in 9H-Adenine. A Quadratic Vibronic Coupling Model (2013) Faraday Discuss., 163, p. 223
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M., Markovitsi, D., Improta, R., A Joint Experimental/Theoretical Study of the Ultrafast Excited State Deactivation of Deoxyadenosine and 9-Methyladenine in Water and Acetonitrile (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Bisgaard, C., Satzger, H., Ullrich, S., Stolow, A., Excited-State Dynamics of Isolated DNA Bases: A Case Study of Adenine (2009) ChemPhysChem, 10, pp. 101-110
Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J., Lischka, H., Thiel, W., Critical Appraisal of Excited State Nonadiabatic Dynamics Simulations of 9H-Adenine (2012) J. Chem. Phys., 137, pp. 22A503
Kwok, W.-M., Ma, C., Phillips, D.L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Santoro, F., Barone, V., Improta, R., Excited States Decay of the A-T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-Methyl-thymine) 2 Stacked Tetramer (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Improta, R., Barone, V., Interplay between "neutral" and "charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Kohler, B., Nonradiative Decay Mechanisms in DNA Model Systems (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Lu, Y., Lan, Z., Thiel, W., Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867
Mason, W.R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Solheim, H., Ruud, K., Coriani, S., Norman, P., Complex Polarization Propagator Calculations of Magnetic Circular Dichroism Spectra (2008) J. Chem. Phys., 128, p. 094103
Kjærgaard, T., Jørgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kjærgaard, T., Kristensen, K., Kauczor, J., Jørgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kjærgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Fahleson, T., Kauczor, J., Norman, P., Coriani, S., The Magnetic Circular Dichroism Spectrum of the C60 Fullerene (2013) Mol. Phys., pp. 1401-1404
Djerassi, C., Bunnenberg, E., Elder, D.L., Organic Chemical Applications of Magnetic Circular Dichroism (1971) Pure Appl. Chem., 25, pp. 57-90
Sutherland, J.C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Tomasi, J., Mennucci, B., Cammi, R., Quantum Mechanical Continuum Solvation Models (2005) Chem. Rev., 105, pp. 2999-3093
Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density (1988) Phys. Rev. B, 37, pp. 785-789
Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Petersson, G.A., (2009) Gaussian 09, , revision C.3
Gaussian Inc. Wallingford, CT
Yanai, T., Tew, D.P., Handy, N.C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M.J.G., Helgaker, T., Sałek, P., Keal, T.W., Lutnaes, O.B., Tozer, D.J., Handy, N.C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D.E., Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http://daltonprogram.org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
Aidas, K., Angeli, C., Bak, K., Bakken, V., Bast, R., Boman, L., Christiansen, O., Dahle, P., The DALTON Quantum Chemistry Program System (2014) WIREs Comput. Mol. Sci., 4, pp. 269-284
Voelter, W., Records, R., Bunnenberg, E., Djerassi, C., Magnetic Circular Dichroism Studies. VI. Investigation of Some Purines, Pyrimidines, and Nucleosides (1968) J. Am. Chem. Soc., 90, pp. 6163-6170
Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C., Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules (2009) J. Chem. Theory Comput., 5, pp. 2420-2435
Ferrer, F., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (2013) J. Chem. Theory Comput., 9, pp. 2072-2082
Lan, Z., Lu, Y., Fabiano, E., Thiel, W., QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution (2011) ChemPhysChem, 12, pp. 1989-1998
Ludwig, V., Da Costa, Z., Do Amaral, M., Borin, A., Canuto, S., Serrano-Andrés, L., Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study (2010) Chem. Phys. Lett., 492, pp. 164-169
Mennucci, B., Toniolo, A., Tomasi, J., Theoretical Study of the Photophysics of Adenine in Aolution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) J. Phys. Chem. A, 105, pp. 4749-4757
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 (2013) Chem.-Eur. J., 19, pp. 3762-3774
Santoro, F., Improta, R., Avila, F., Segado, M., Lami, A., The Interplay between Neutral Exciton and Charge Transfer States in Single-Strand Polyadenine: A Quantum Dynamical Investigation (2013) Photochem. Photobiol. Sci., 12, pp. 1527-1543
Olaso-Gonzalez, G., Merchàn, M., Serrano-Andrés, L., The Role of Adenine Excimers in the Photophysics of Oligonucleotides (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Yamazaki, S., Domcke, W., Sobolewski, A.L., Nonradiative Decay Mechanisms of the Biologically Relevant Tautomer of Guanine (2008) J. Phys. Chem. A, 112, pp. 11965-11968
Fülscher, M., Serrano-Andrés, L., Roos, B., A Theoretical Study of the Electronic Spectra of Adenine and Guanine (1997) J. Am. Chem. Soc., 119, pp. 6168-6176
Sutherland, J.C., Griffin, K., Magnetic Circular Dichroism of Adenine, Hypoxanthine, and Guanosine 5'-Diphosphate to 180 nm (1984) Biopolymers, 23, pp. 2715-2724
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hern ndez, C. E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gonz les, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andr s, L., Merch n, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Silva-Junior, M. R., Schreiber, M., Sauer, S. P. A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Alto, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Kwok, W. -M., Ma, C., Phillips, D. L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Mason, W. R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Kj rgaard, T., J rgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kj rgaard, T., Kristensen, K., Kauczor, J., J rgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kj rgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Sutherland, J. C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Becke, A. D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Petersson, G. A., (2009) Gaussian 09, , revision C. 3
Yanai, T., Tew, D. P., Handy, N. C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M. J. G., Helgaker, T., Sa ek, P., Keal, T. W., Lutnaes, O. B., Tozer, D. J., Handy, N. C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D. E., Dunning, T. H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http: //daltonprogram. org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
F lscher, M., Serrano-Andr s, L., Roos, B., A Theoretical Study of the Electronic Spectra of Adenine and Guanine (1997) J. Am. Chem. Soc., 119, pp. 6168-6176
Sutherland, J. C., Griffin, K., Magnetic Circular Dichroism of Adenine, Hypoxanthine, and Guanosine 5'-Diphosphate to 180 nm (1984) Biopolymers, 23, pp. 2715-2724
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 7.458, 5-year impact factor Impact factor a 5 anni: 7.536
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902075875&partnerID=40&md5=66826b56424b94b8aef5f5b1de95dba0
Keywords Parole chiave: Complex Polarization Propagator, Dna Bases, Hidden Transitions, Magnetic Circular Dichroism, Photostability, Solvent Effect, Continuum Mechanics, Density Functional Theory, Spectroscopy, Photo-Stability, Positive Ions,
Affiliations Affiliazioni:
*** IBB - CNR ***
Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
Dipartimento di Scienze Chimiche e Farmaceutiche, Università Degli Studi di Trieste, via L. Giorgieri 1, I-34127 Trieste, Italy
References Riferimenti:
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., Ultrafast Excited-State Dynamics in Nucleic Acids (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., DNA Excited-State Dynamics: From Single Bases to the Double Helix (2009) Annu. Rev. Phys. Chem., 60, pp. 217-239
Gustavsson, T., Improta, R., Markovitsi, D., DNA/RNA: Building Blocks of Life under UV Irradiation (2010) J. Phys. Chem. Lett., 1, pp. 2025-2030
Gonzáles, L., Escudero, D., Serrano-Andres, L., Progress and Challenges in the Calculation of Electronic Excited States (2012) ChemPhysChem, 13, pp. 28-51
Serrano-Andrés, L., Merchán, M., Are the Five Natural DNA/RNA Base Monomers a Good Choice from Natural Selection?: A Photochemical Perspective (2009) J. Photochem. Photobiol., C, 10, pp. 21-32
Matsika, S., Krause, P., Nonadiabatic Events and Conical Intersections (2011) Annu. Rev. Phys. Chem., 62, pp. 621-643
Szalay, P., Watson, T., Perera, A., Lotrich, V., Bartlett, R., Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck-Condon Region (2012) J. Phys. Chem. A, 116, pp. 6702-6710
Fleig, T., Knecht, S., Hättig, C., Quantum-Chemical Investigation of the Structures and Electronic Spectra of the Nucleic Acid Bases at the Coupled Cluster CC2 Level (2007) J. Phys. Chem. A, 111, pp. 5482-5491
Silva-Junior, M.R., Schreiber, M., Sauer, S.P.A., Thiel, W., Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction (2008) J. Chem. Phys., 129, pp. 104103/1-104103/14
Conti, I., Altoè, P., Stenta, M., Garavelli, M., Orlandi, G., Adenine Deactivation in DNA Resolved at the CASPT2//CASSCF/AMBER Level (2010) Phys. Chem. Chem. Phys., 12, pp. 5016-5023
Picconi, D., Avila Ferrer, F.J., Improta, R., Lami, A., Santoro, F., Quantum-Classical Effective-Modes Dynamics of the ππ* nπ* Decay in 9H-Adenine. A Quadratic Vibronic Coupling Model (2013) Faraday Discuss., 163, p. 223
Gustavsson, T., Sarkar, N., Vaya, I., Jimenez, M., Markovitsi, D., Improta, R., A Joint Experimental/Theoretical Study of the Ultrafast Excited State Deactivation of Deoxyadenosine and 9-Methyladenine in Water and Acetonitrile (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386
Bisgaard, C., Satzger, H., Ullrich, S., Stolow, A., Excited-State Dynamics of Isolated DNA Bases: A Case Study of Adenine (2009) ChemPhysChem, 10, pp. 101-110
Barbatti, M., Lan, Z., Crespo-Otero, R., Szymczak, J., Lischka, H., Thiel, W., Critical Appraisal of Excited State Nonadiabatic Dynamics Simulations of 9H-Adenine (2012) J. Chem. Phys., 137, pp. 22A503
Kwok, W.-M., Ma, C., Phillips, D.L., Femtosecond Time- and Wavelength-Resolved Fluorescence and Absorption Spectroscopic Study of the Excited States of Adenosine and an Adenine Oligomer (2006) J. Am. Chem. Soc., 62, pp. 11894-11905
Santoro, F., Barone, V., Improta, R., Excited States Decay of the A-T DNA: A PCM/TD-DFT Study in Aqueous Solution of the (9-Methyl-adenine)2·(1-Methyl-thymine) 2 Stacked Tetramer (2009) J. Am. Chem. Soc., 131, pp. 15232-15245
Improta, R., Barone, V., Interplay between "neutral" and "charge-Transfer" Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides (2011) Angew. Chem., Int. Ed., 50, pp. 12016-12019
Kohler, B., Nonradiative Decay Mechanisms in DNA Model Systems (2010) J. Phys. Chem. Lett., 1, pp. 2047-2053
Lu, Y., Lan, Z., Thiel, W., Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands (2011) Angew. Chem., Int. Ed., 50, pp. 6864-6867
Mason, W.R., (2007) A Practical Guide to Magnetic Circular Dichroism Spectroscopy, , Wiley: New York
Solheim, H., Ruud, K., Coriani, S., Norman, P., Complex Polarization Propagator Calculations of Magnetic Circular Dichroism Spectra (2008) J. Chem. Phys., 128, p. 094103
Kjærgaard, T., Jørgensen, P., Thorvaldsen, A., Salek, P., Coriani, S., Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories (2009) J. Chem. Theory Comput., 5, pp. 1997-2020
Kjærgaard, T., Kristensen, K., Kauczor, J., Jørgensen, P., Coriani, S., Thorvaldsen, A., Comparison of Standard and Damped Response Formulations of Magnetic Circular Dichroism (2011) J. Chem. Phys., 135, p. 024112
Kjærgaard, T., Coriani, S., Ruud, K., Ab Initio Calculation of Magnetic Circular Dichroism (2012) WIREs Comput. Mol. Sci., 2, pp. 443-455
Fahleson, T., Kauczor, J., Norman, P., Coriani, S., The Magnetic Circular Dichroism Spectrum of the C60 Fullerene (2013) Mol. Phys., pp. 1401-1404
Djerassi, C., Bunnenberg, E., Elder, D.L., Organic Chemical Applications of Magnetic Circular Dichroism (1971) Pure Appl. Chem., 25, pp. 57-90
Sutherland, J.C., Holmquist, B., Magnetic Circular Dichroism of Biological Molecules (1980) Annu. Rev. Biophys. Bioeng., 9, pp. 293-326
Tomasi, J., Mennucci, B., Cammi, R., Quantum Mechanical Continuum Solvation Models (2005) Chem. Rev., 105, pp. 2999-3093
Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior (1988) Phys. Rev. A, 38, pp. 3098-3100
Lee, C., Yang, W., Parr, R., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density (1988) Phys. Rev. B, 37, pp. 785-789
Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen (1989) J. Chem. Phys., 90, pp. 1007-1023
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Petersson, G.A., (2009) Gaussian 09, , revision C.3
Gaussian Inc. Wallingford, CT
Yanai, T., Tew, D.P., Handy, N.C., A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) (2004) Chem. Phys. Lett., 393, pp. 51-57
Peach, M.J.G., Helgaker, T., Sałek, P., Keal, T.W., Lutnaes, O.B., Tozer, D.J., Handy, N.C., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional (2006) Phys. Chem. Chem. Phys., 8, pp. 558-562
Woon, D.E., Dunning, T.H., Gaussian Basis Sets for Use in Correlated Molecular Calculations. IV. Calculation of Static Electrical Response Properties (1994) J. Chem. Phys., 100, pp. 2975-2988
(2013) DALTON, , http://daltonprogram.org/, a molecular electronic structure program, Release Dalton 2013 and LSDalton 2013
Aidas, K., Angeli, C., Bak, K., Bakken, V., Bast, R., Boman, L., Christiansen, O., Dahle, P., The DALTON Quantum Chemistry Program System (2014) WIREs Comput. Mol. Sci., 4, pp. 269-284
Voelter, W., Records, R., Bunnenberg, E., Djerassi, C., Magnetic Circular Dichroism Studies. VI. Investigation of Some Purines, Pyrimidines, and Nucleosides (1968) J. Am. Chem. Soc., 90, pp. 6163-6170
Jacquemin, D., Wathelet, V., Perpète, E.A., Adamo, C., Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules (2009) J. Chem. Theory Comput., 5, pp. 2420-2435
Ferrer, F., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (2013) J. Chem. Theory Comput., 9, pp. 2072-2082
Lan, Z., Lu, Y., Fabiano, E., Thiel, W., QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution (2011) ChemPhysChem, 12, pp. 1989-1998
Ludwig, V., Da Costa, Z., Do Amaral, M., Borin, A., Canuto, S., Serrano-Andrés, L., Photophysics and Photostability of Adenine in Aqueous Solution: A Theoretical Study (2010) Chem. Phys. Lett., 492, pp. 164-169
Mennucci, B., Toniolo, A., Tomasi, J., Theoretical Study of the Photophysics of Adenine in Aolution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer (2001) J. Phys. Chem. A, 105, pp. 4749-4757
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Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0 La transition from the weak S 0Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < L b, is the correct one. © 2014 American Chemical Society.
The relative position of La and Lb ππ* electronic states in purine nucleobases is a much debated topic, since it can strongly affect our understanding of their photoexcited dynamics. To assess this point, we calculated the absorption and magnetic circular dichroism (MCD) spectra of adenine, guanine, and their nucleosides in gas-phase and aqueous solution, exploiting recent developments in MCD computational technology within time-dependent density functional theory. MCD spectroscopy allows us to resolve the intense S0 La transition from the weak S 0Lb transition. The spectra obtained in water solution, by using B3LYP and CAM-B3LYP functionals and describing solvent effect by cluster models and by the polarizable continuum model (PCM), are in very good agreement with the experimental counterparts, thus providing direct and unambiguous evidence that the energy ordering predicted by TD-DFT, La < L b, is the correct one. © 2014 American Chemical Society.
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra
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Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (256 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (223 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Vai a fine pagina Versione per copia e incolla facile Esporta tutto in BibTeX Esporta tutto in EndNote
Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (5 visite)
Molecules (ISSN: 1420-3049linking), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (116 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Prampolini G, Cerezo J, Liu Y, Santoro F, Improta R
* Solvent effect on the energetics of proton coupled electron transfer in guanine-cytosine pair in chloroform by mixed explicit and implicit solvation models (82 visite)
Chem Phys (ISSN: 0301-0104), 2018; 515: 493-501.
Impact Factor: 2.843
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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 (197 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 1873-3344electronic), 2018; 182: 92-102.
Impact Factor: 3.317
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (154 visite)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Sep 13; 16(9): 1415-1423.
Impact Factor: 2.902
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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 (282 visite) (PDF 158 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
Dettagli Esporta in BibTeX Esporta in EndNote
Muñoz-Losa A, Markovitsi D, Improta R
* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (184 visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
Dettagli Esporta in BibTeX Esporta in EndNote
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 (335 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (260 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
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 (265 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (212 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli Esporta in BibTeX Esporta in EndNote
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 (386 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.
Impact Factor: 3.444
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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 (272 visite)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.
Impact Factor: 3.341
Dettagli Esporta in BibTeX Esporta in EndNote
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 (225 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (246 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli Esporta in BibTeX Esporta in EndNote
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (297 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
Dettagli Esporta in BibTeX Esporta in EndNote
Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (258 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
Dettagli Esporta in BibTeX Esporta in EndNote
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 (189 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli Esporta in BibTeX Esporta in EndNote
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 (279 visite)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (327 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (214 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (228 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
Dettagli Esporta in BibTeX Esporta in EndNote
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 (182 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (229 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (313 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
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 (233 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
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 (281 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Improta R, Morelli G, Santoro F
* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (311 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
Impact Factor: 2.537
Dettagli Esporta in BibTeX Esporta in EndNote
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 (256 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (206 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (293 visite)
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Impact Factor: 2.172
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (224 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (371 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
Dettagli Esporta in BibTeX Esporta in EndNote
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 (198 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
Dettagli Esporta in BibTeX Esporta in EndNote
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 (187 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
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 (231 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
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 (265 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
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 (287 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
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 (272 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (205 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in EndNote
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 (303 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (320 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (229 visite)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
Dettagli Esporta in BibTeX Esporta in EndNote
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 (366 visite)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli Esporta in BibTeX Esporta in EndNote
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 (292 visite)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (233 visite)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (300 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (256 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (223 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
Dettagli Esporta in BibTeX Esporta in EndNote
49 Records (43 escludendo Abstract e Conferenze).
Impact factor totale: 203.536 (183.98 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 224.502 (204.552 escludendo Abstract e Conferenze).
Impact factor totale: 203.536 (183.98 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 224.502 (204.552 escludendo Abstract e Conferenze).
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