C. Petrongolo

发表

Quantum dynamics of the C(1D)+HD and C(1D)+n-D2 reactions on the ã 1A' and b 1A" surfaces.

P. Gamallo, S. Akpinar, B. Bussery-Honvault, 2010, The Journal of chemical physics.

Renner-Teller quantum dynamics of the N(2D) + H2-->NH + H reaction.

P. Defazio, C. Petrongolo, 2006, The Journal of chemical physics.

Coriolis coupling effects on the initial-state-resolved dynamics of the N(2D)+H2-->NH+H reaction.

P. Defazio, C. Petrongolo, 2007, The Journal of chemical physics.

Renner-Teller coupled-channel dynamics of the N(2D)+H2 reaction and the role of the NH2 A2A1 electronic state.

P. Gamallo, Miguel A González, P. Defazio, 2008, The Journal of chemical physics.

Born-Oppenheimer quantum dynamics of the C((1)D)+H(2) reaction on the CH(2) ã (1)A(1) and b (1)B(1) surfaces.

B. Bussery-Honvault, P. Honvault, P. Defazio, 2009, The Journal of chemical physics.

Nonadiabatic quantum dynamics of C(1D)+H2→CH+H: coupled-channel calculations including Renner-Teller and Coriolis terms.

B. Bussery-Honvault, P. Honvault, P. Defazio, 2011, The Journal of chemical physics.

Non-adiabatic Quantum Dynamics of the Dissociative Charge Transfer He++H2 → He+H+H+

A. Aguado, D. De Fazio, C. Petrongolo, 2019, Front. Chem..

SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN−, HCN, N3−, HN3, NCO−, and HNCO

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

Quantum mechanical and quasiclassical Born–Oppenheimer dynamics of the reaction N2X1Σg++O3P→N(4S)+NOX2Π on the N2O a∼3A″ and b∼3A′ surfaces

P. Gamallo, S. Akpinar, R. Sayós, 2012 .

AB‐INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS *

P. C. Hariharan, C. Petrongolo, J. J. Kaufman, 1981 .

Ab initio study of β-lactam antibiotics. I. Potential energy surface for the amidic CN bond breaking in the β-lactam + OH− reaction

R. Scordamaglia, C. Petrongolo, G. Ranghino, 1980 .

C 2 Quantum and semiclassical formulations based on overlap integrals for nonadiabatic dynamics : “ Rigorous ” surface hopping

P. Gamallo, M. Paniagua, Miguel A González, 2013 .

Quantum wave packet dynamics of the 1 3A″ N(4S)+NO(X̃ 2Π)→N2(X̃ 1Σg+)+O(3P) reaction

P. Gamallo, R. Sayós, Miguel A González, 2003 .

Ab initio study of the internal rotation in peroxyformic acid

C. Petrongolo, 1977 .

Conical-intersection quantum dynamics of OH(A2Σ+) + H(2S) collisions.

P. Gamallo, S. Akpinar, P. Defazio, 2013, The Journal of chemical physics.

Born-Oppenheimer and Renner-Teller coupled-channel quantum reaction dynamics of O((3)P) + H2(+)(X(2)Σg(+)) collisions.

P. Gamallo, M. Paniagua, Miguel A González, 2015, Physical chemistry chemical physics : PCCP.

Time- and frequency-resolved spontaneous emission: Theory and application to the NO2 X̃ 2A′/Ã 2A′ conical intersection

C. Petrongolo, F. Santoro, A. Lami, 2000 .

Quantum calculations of nonadiabatic 2A1–2B2 conical-intersection effects in the reactions N(4S)+O2(X3Σg-) and N(4S) + O2(A3Δu)

S. Akpinar, P. Defazio, C. Petrongolo, 2010 .

On the nature of the reaction path from the 2B2 stationary point to the [Xtilde]2A1 minimum on the lowest 2A′ potential energy surface of NO2

R. Buenker, C. Petrongolo, G. Hirsch, 1992 .

Potential surfaces and vibronic coupling for the conical intersection of the Ã2A1 and B̃2B2 states of NH2

S. Peyerimhoff, R. Buenker, C. Petrongolo, 1985 .

Configuration-interaction calculations for the ground state of OF2, NO2−, CN−: Canonical orbitals and exclusive orbitals

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

On the energy dependence of the hyperfine interaction in excited states of NO2

J. Xin, C. Petrongolo, S. Reid, 2001 .

Quantum Dynamics of Nonadiabatic Renner-Teller Effects in Atom + Diatom Collisions.

P. Gamallo, Miguel A González, C. Petrongolo, 2021, The journal of physical chemistry. A.

Born-Oppenheimer and Renner-Teller Quantum Dynamics of CH(X(2)Π) + D((2)S) Reactions on Three CHD Potential Surfaces.

P. Gamallo, S. Akpinar, P. Defazio, 2015, The journal of physical chemistry. A.

Product distributions, rate constants, and mechanisms of LiH+H reactions.

P. Gamallo, Miguel A González, P. Defazio, 2005, The Journal of chemical physics.

Wave packet dynamics of the N(4S)+O2(X 3Σg−)→NO(X 2Π)+O(3P) reaction on the X 2A′ potential energy surface

S. Gray, P. Defazio, C. Petrongolo, 2001 .

Quantum dynamics of the reaction H((2)S) + HeH(+)(X(1)Σ(+)) → H2(+)(X(2)Σg(+)) + He((1)S) from cold to hyperthermal energies: time-dependent wavepacket study and comparison with time-independent calculations.

P. Gamallo, S. Akpinar, P. Defazio, 2014, The journal of physical chemistry. A.

Adiabatic quantum dynamics of CH(X2Π) + H(2S) reactions on the CH2(X̃3A″) surface and role of the excited electronic states.

P. Gamallo, S. Akpinar, P. Defazio, 2012, The journal of physical chemistry. A.

Nonadiabatic dynamics of O(1D) + N2(X1Σg+) → O(3P) + N2(X1Σg+) on three coupled potential surfaces: symmetry, Coriolis, spin-orbit, and Renner-Teller effects.

P. Gamallo, P. Defazio, C. Petrongolo, 2012, The Journal of chemical physics.

Quantum dynamics of Renner-Teller and isotopic effects in NH(a1Δ) + D(2S) reactions.

P. Gamallo, S. Akpinar, P. Defazio, 2011, Physical chemistry chemical physics : PCCP.

Quantum dynamics of NH(a(1)Delta)+H reactions on the NH(2) A (2)A(1) surface.

P. Gamallo, S. Akpinar, P. Defazio, 2008, The Journal of chemical physics.

Searching for resonances in the reaction Cl+CH4-->HCl+CH3: quantum versus quasiclassical dynamics and comparison with experiments.

Miguel A González, P. Defazio, C. Petrongolo, 2007, The Journal of chemical physics.

AB Initio Quantum Chemical Approach to the Antibiotic Activity of β-Lactams

R. Scordamaglia, C. Petrongolo, G. Ranghino, 1981 .

Electric and magnetic properties of LiH molecule according to Hartree-Fock perturbation theory

J. Tomasi, C. Petrongolo, G. Arrighini, 1970 .

Double‐ζ LCAO SCF MO Calculations for NO2 and OF2

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1968 .

Ab initio study of β-lactam antibiotics. II. Potential energy surface for the amidic CN bond breaking in the 3-cephem + OH− reaction and comparison with the β-lactam + OH− reaction

R. Scordamaglia, C. Petrongolo, G. Ranghino, 1980 .

Configuration interaction study of the lowest π and σ states in the succinimidyl radical

S. Peyerimhoff, C. Petrongolo, 1986 .

Lanczos calculation of the X˜2A1/A˜2B2 nonadiabatic Franck-Condon absorption spectrum of NO2

C. Petrongolo, F. Santoro, 2000 .

The use of the electrostatic molecular potential in quantum pharmacology. I. Ab initio results

J. Tomasi, C. Petrongolo, 2009 .

Basis set superposition effect on difference electrostatic molecular potential contour maps

P. C. Hariharan, C. Petrongolo, W. Sokalski, 1980 .

Ab initioLCAO-MO-SCF calculation of the electrostatic molecular potential of chlorpromazine and promazine

C. Petrongolo, H. Preston, J. J. Kaufman, 1978 .

AB initio study of the internal rotation in 2-furancarboxaldehyde

C. Petrongolo, 1976 .

Quantum scattering study of collisional energy transfer in He+NO2: The importance of the vibronic mixing

G. Schatz, C. Petrongolo, 2000 .

Nonadiabatic investigation of the V–N spectrum of ethylene in a new diabatic representation

S. Peyerimhoff, R. Buenker, C. Petrongolo, 1983 .

SCF wavefunction for the ground state of CN− and the change of the correlation energy in some simple protonation processes

R. Bonaccorsi, J. Tomasi, E. Scrocco, 1969 .

Ab initiostudy of NO2: Part II: Non-adiabatic coupling between the two lowest2A′ states and the construction of a diabatic representation

R. Buenker, C. Petrongolo, G. Hirsch, 1990 .

Diabatic representation of the A1[Btilde]B2 conical intersection in NH2

R. Buenker, C. Petrongolo, G. Hirsch, 1990 .

Theoretical investigations on the solvation process

Jacopo Tomasi, Carlo Petrongolo, R. Bonaccorsi, 1971 .

Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods

J. Tomasi, P. Palla, C. Petrongolo, 1980 .

Structure-activity relationships of phenethylamine. a comparison of quantum mechanical SCF "Ab initio" and semiempirical calculations.

J. Tomasi, R. Carbó, C. Petrongolo, 1975, Journal of the American Chemical Society.

Analytical potentials from ab initio computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions

E. Clementi, C. Petrongolo, G. Corongiu, 1978 .

Theoretical prediction of the potential curves for the lowest‐lying states of the CSi+ and Si2+ molecular ions

S. Peyerimhoff, P. Bruna, R. Buenker, 1981 .

Molecular orbital studies on the mechanism of drug-receptor interaction. 1. Adrenergic drugs. Conformation and reactivity of isoproterenol and 1-(p-nitrophenyl)-2-isopropylaminoethanol.

J. Tomasi, C. Petrongolo, 1974, Journal of medicinal chemistry.

MOLECULAR ORBITAL STUDIES ON THE MECHANISM OF DRUG-RECEPTOR INTERACTION PART 1, ADRENERGIC DRUGS, CONFORMATION AND REACTIVITY OF ISPROTERENOL AND 1-(P-NITROPHENYL)-2-ISOPROPYLAMINOETHANOL

J. Tomasi, C. Petrongolo, F. Macchia, 1974 .

Ab initio study of the internal rotation and of the electrostatic molecular potential of a model compound of tazolol and comparison with similar compounds

A. Martinelli, C. Petrongolo, 1980 .

Molecular orbital studies on the mechanism of drug-receptor interaction. 2. beta-Adrenergic drugs. An approach to explain the role of the aromatic moiety.

A. Martinelli, C. Petrongolo, F. Macchia, 1977, Journal of medicinal chemistry.

The protonation of organic molecules: electrostatic versus SCF CNDO calculations for three-membered ring molecules

Jacopo Tomasi, Carlo Petrongolo, J. Tomasi, 1973 .

Quantum dynamics of the N(4S)+O2 reaction on the X 2A′ and a 4A′ surfaces: Reaction probabilities, cross sections, rate constants, and product distributions

Miguel González, Carlo Petrongolo, R. Sayós, 2002 .

Nonadiabatic radiative lifetimes and fluorescence spectra of NO2

C. Petrongolo, F. Santoro, 1999 .

Ab initio study of NO2. VI. Vibrational and vibronic coupling in the X̃2A1/Ã2B2 conical intersection up to 16 000 cm−1

C. Petrongolo, E. Leonardi, 1997 .

Ab initio study of NO2

R. Buenker, C. Petrongolo, G. Hirsch, 1994 .

Ab initio Study of β-lactam antibiotics

C. Petrongolo, G. Ranghino, 1979 .

Trajectory-surface-hopping study of the Renner-Teller effect in the N(2D) + H2 reaction

G. Schatz, C. Petrongolo, F. Santoro, 2002 .

DYNAMICS OF THE N(2D)+H2 REACTION ON THE $\tilde{X}^2 A^{\prime\prime}$ SURFACE, PROPAGATING REAL WAVE PACKETS WITH AN ARCCOS MAPPING OF THE HAMILTONIAN

P. Defazio, C. Petrongolo, 2003 .

Nonadiabatic theory of triatomics: General formalism and application to Renner–Teller and conical‐intersection effects

C. Petrongolo, 1988 .

Minimal‐Basis‐Set LCAO–SCF–MO Calculations for the Ground State of O3, NO2–, NOF, and OF2 Molecules

J. Tomasi, E. Scrocco, C. Petrongolo, 1968 .

Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene

S. Peyerimhoff, R. Buenker, C. Petrongolo, 1982 .

Non-adiabatic quantum dynamics of the electronic quenching OH(A2Σ+) + Kr.

P. Gamallo, F. J. Aoiz, A. Zanchet, 2020, Physical chemistry chemical physics : PCCP.

Quantum real wave-packet dynamics of the N(S4)+NO(X̃Π2)→N2(X̃Σg+1)+O(P3) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions

Pablo Gamallo, Miguel González, Carlo Petrongolo, 2006 .

Quantum real wave-packet dynamics of the N(4S)+NO(X2Pi)-->N2(X1Sigma(g)+)+O(3P) reaction on the ground and first excited triplet potential energy surfaces: rate constants, cross sections, and product distributions.

P. Gamallo, R. Sayós, Miguel A González, 2006, Journal of Chemical Physics.

Ab initiostudy of NO2: Part III. Potential energy functions for the two lowest2A′ states in both the diabatic and adiabatic representations

R. Buenker, C. Petrongolo, G. Hirsch, 1991 .

Nonadiabatic wave packet dynamics of NO2 on the X̃ 2A′/Ã 2A′ conical intersection

C. Petrongolo, F. Santoro, 1999 .

Fluorescence spectra of NH2 X̃ 2B1←Ã 2A1 Σ bands: Experiment and theory

H. Fan, C. Petrongolo, S. Reid, 2003 .

Ab initio study of NO2. V. Nonadiabatic vibronic states and levels of the X̃ 2A1/Ã 2B2 conical intersection

R. Buenker, C. Petrongolo, G. Hirsch, 1996 .

Ab initio study of NO2. VII. Ã 2B2←X̃ 2A1 nonadiabatic Franck–Condon absorption spectrum

C. Petrongolo, F. Santoro, R. Brandi, 1997 .

Conformation and Reactivity of Two ß-Adrenergic Drugs: INPEA and Isoproterenol

J. Tomasi, C. Petrongolo, 1974 .

Absorption cross sections and correlation functions of the NH2 A 2A1-X2B1 Renner-Teller system.

C. Petrongolo, 2005, The Journal of chemical physics.

An iterative extended Hückel calculation for some amino acids containing sulphur and selenium

C. Petrongolo, G. Colombetti, 1971 .

Absorption, Emission, and Photoelectron Continuous-Wave Spectra

C. Petrongolo, F. Santoro, A. Lami, 2004 .

Nonadiabatic theory of triatomics: Formalism for 1Πu/1Φg interaction, for electronic spin, and for 2Λ Renner–Teller effect

C. Petrongolo, 1992 .

Recent Theoretical Developments in Conical-Intersection Effects in Triatomic Spectra

C. Petrongolo, 1998 .

Nonadiabatic Renner-Teller quantum dynamics of OH(X2Π) + H+ reactive collisions.

P. Gamallo, S. Akpinar, P. Defazio, 2017, Physical chemistry chemical physics : PCCP.

MRD-CI quartet potential surfaces for the collinear reactions N(4Su)+N2(X1Σg+, A3Σu+, and B3Πg)

Carlo Petrongolo, C. Petrongolo, 1989 .

MRD-CI ground state geometry and vertical spectrum of N3

Carlo Petrongolo, C. Petrongolo, 1988 .

Rotational, steric, and coriolis effects on the F + HCl --> HF + Cl reaction on the 1(2)A' ground-state surface.

P. Defazio, C. Petrongolo, 2009, The journal of physical chemistry. A.

Conformational studies of molecules partially oriented in nematic phase: nuclear magnetic resonance and theoretical investigation of 2,2′-bifuryl

C. Petrongolo, C. Veracini, L. Bellitto, 1977 .

P. Gamallo, S. Akpinar, P. Defazio, 2014, The journal of physical chemistry. A.