R. Cimiraglia

发表

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

DALTON2013 { Dalton Program Manual

Kristian O. Sylvester-Hvid, Jógvan Magnus Haugaard Olsen, J. Olsen, 2013 .

n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

R. Cimiraglia, J. Malrieu, C. Angeli, 2002 .

New perspectives in multireference perturbation theory: the n-electron valence state approach

R. Cimiraglia, C. Angeli, M. Pastore, 2007 .

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be 2 , Mg 2 , and Ca 2

Renzo Cimiraglia, Emmanuel Fromager, R. Cimiraglia, 2010 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

DALTON2011 Program Manual

J. Olsen, P. Jørgensen, R. Cimiraglia, 2011 .

Charge-displacement analysis for excited states.

Celestino Angeli, Renzo Cimiraglia, Leonardo Belpassi, 2014, The Journal of chemical physics.

Theoretical investigations on the solvation process

G. Alagona, R. Cimiraglia, J. Tomasi, 1972 .

On the free energy changes of a solution in light absorption or emission processes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

The low-lying states of the scandium dimer.

R. Cimiraglia, H. Witek, C. Camacho, 2010, The Journal of chemical physics.

On the conformational structure of amrinone and milrinone

R. Cimiraglia, H. Hofmann, 1987 .

Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.

R. Cimiraglia, L. Ferrighi, S. Borini, 2005, The Journal of chemical physics.

A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states

R. Cimiraglia, L. Ferrighi, S. Borini, 2005 .

Mechanism of Thermal Z/E Isomerization of Substituted N-Benzylideneanilines. Nature of the Activated Complex with an sp-Hybridized Nitrogen Atom

R. Cimiraglia, M. Fujio, H. Furuta, 1993 .

Calibration of the n-electron valence state perturbation theory approach.

R. Cimiraglia, K. Ruud, P. Taylor, 2004, The Journal of chemical physics.

Assessment of multireference perturbation methods for chemical reaction barrier heights.

R. Cimiraglia, F. Fracchia, C. Angeli, 2015, The journal of physical chemistry. A.

Proton and lithium cation interactions with hydrogen sulfide and hydrogen persulfide

R. Cimiraglia, J. Tomasi, R. Cammi, 1989 .

A priori complete active space self consistent field localized orbitals: an application on linear polyenes

R. Cimiraglia, C. Angeli, M. Sparta, 2006 .

An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan

R. Cimiraglia, C. Angeli, M. Pastore, 2006 .

The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study

R. Cimiraglia, C. Angeli, M. Pastore, 2006 .

On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule

R. Cimiraglia, J. Malrieu, C. Angeli, 2008 .

An Ab initio Study of the Lowest 1,3Σ+ States of BH. Quasi Diabatic Curves and Vibronic Couplings

R. Cimiraglia, M. Persico, F. Spiegelmann, 1996 .

An application of second-order n-electron valence state perturbation theory to the calculation of excited states

R. Cimiraglia, S. Borini, C. Angeli, 2004 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

R. Cimiraglia, J. Malrieu, Wissam Helal, 2008, The Journal of chemical physics.

On the conformation of bipyridine dications and cation radicals

R. Cimiraglia, J. Tomasi, H. Hofmann, 1986 .

Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposal

R. Cimiraglia, M. Persico, J. Malrieu, 1985 .

A multireference perturbation theory study on the vertical electronic spectrum of thiophene

R. Cimiraglia, C. Angeli, M. Pastore, 2007 .

Simplified treatment of organic substituents in SCF‐CI calculations. The methyl group

R. Cimiraglia, M. Persico, D. Maynau, 1987 .

Photoionization of furan from the ground and excited electronic states.

R. Cimiraglia, P. Decleva, C. Angeli, 2016, The Journal of chemical physics.

Dynamical photoionization observables of the CS molecule: the role of electron correlation.

R. Cimiraglia, P. Decleva, S. Coriani, 2014, The Journal of chemical physics.

A theoretical study of Be(N) linear chains: variational and perturbative approaches.

R. Cimiraglia, C. Angeli, A. Monari, 2009, The Journal of chemical physics.

A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine

R. Cimiraglia, C. Angeli, M. Cestari, 2009 .

Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study.

R. Cimiraglia, C. Angeli, A. Cavallini, 2007, The Journal of chemical physics.

A convenient decontraction procedure of internally contracted state-specific multireference algorithms.

R. Cimiraglia, J. Malrieu, C. Calzado, 2006, The Journal of chemical physics.

Nonempirical investigations on the azomethine group. 1. The effect of the conjugation with a phenyl ring. A comparison of the electronic structure of the ground and lowest excited states in benzaldimine and N-phenylformaldimine

R. Cimiraglia, J. Tomasi, 1977 .

A conformational basis for the description of the thermal E/Z isomerization of aromatic azo and azomethine compounds

R. Cimiraglia, J. Tomasi, H. Hofmann, 1987 .

A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule

R. Cimiraglia, J. Tomasi, S. Miertus, 1980 .

Torsional barriers and the electronic spectrum of nitrosomethane

R. Cimiraglia, J. Tomasi, M. Persico, 1979 .

Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement

R. Cimiraglia, J. Tomasi, M. Persico, 1978 .

The cis—trans thermal and photochemical interconversion mechanism in the dimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques

R. Cimiraglia, J. Tomasi, M. Persico, 1977 .

Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines

R. Cimiraglia, J. Tomasi, M. Persico, 1985 .

Adiabatic and Diabatic Basis Sets in Molecular Calculations

R. Cimiraglia, 1992 .

Molecular trapping of nuclei produced in neutrino capture reactions

R. Cimiraglia, B. Ricci, G. Fiorentini, 1992 .

Electron correlation and relative energetic characteristics of complex hydrides of light elements. I. Beryllohydrides

R. Cimiraglia, J. Tomasi, M. Persico, 1984 .

Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces

R. Cimiraglia, M. Persico, A. Toniolo, 1997 .

On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes

Celestino Angeli, Coen de Graaf, Renzo Cimiraglia, 2008, J. Comput. Chem..

On the tautomerism of maleimide and phthalimide derivatives

R. Cimiraglia, H. Hofmann, Andrea Ackera, 1994 .

Conformation of 1,4‐dihydropyridine — planar or boat‐like?

R. Cimiraglia, H. Hofmann, 1988, FEBS letters.

Reference conformations for calcium antagonists and agonists of dihydropyridine type

R. Cimiraglia, H. Hofmann, 1990 .

Electronic structure investigation of the evanescent AtO(+) ion.

R. Cimiraglia, C. Angeli, F. Réal, 2013, Physical chemistry chemical physics : PCCP.

Theoretical investigations on the solvation process

G. Alagona, R. Cimiraglia, U. Lamanna, 1973 .

Introduction of n-electron valence states for multireference perturbation theory

Celestino Angeli, Stefano Evangelisti, Thierry Leininger, 2001 .

Ground and singlet excited state configurations and dynamics of the oligothiophenes. Theoretical and experimental studies

R. Cimiraglia, A. Carpita, J. Houben, 1994 .

On the direct calculation of the time evolution of excited molecular states in the presence of nonadiabatic interactions

R. Cimiraglia, J. Tomasi, M. Persico, 1978 .

Revival of an old structure problem : trithiapentalene-real or time-averaged C2v symmetry ?

R. Cimiraglia, H. Hofmann, 1991 .

A theoretical study on the dissociation reaction of dioxirane H2CO2 → H2 + CO2

R. Cimiraglia, H. Günthard, T.‐K. Ha, 1982 .

The mechanism of carbonyl reduction by LiBH4: An ab initio investigation with inclusion of solvent effects

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Base-induced reactions of isothiazolium salts with active 5-methyl or 5-methylene groups

R. Cimiraglia, H. Hofmann, B. Schulze, 1995 .

On the use of a MO polarized basis for the analysis of the interaction energy in molecular interactions: Application to amine complexes

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1983 .

Bonding in the CuCH4+ and FeCO+ cations

R. Cimiraglia, H. Mestdagh, G. Berthier, 1992 .

The determination of radial non-adiabatic coupling: HeNe2+ as a case study

R. Cimiraglia, M. Persico, M. Montabonel, 1984 .

Determination of the radial coupling between molecular states.

R. Cimiraglia, M. Persico, M. Bacchus-Montabonel, 1985 .

Non-adiabatic interactions in the symmetric ring opening process of dioxirane

R. Cimiraglia, R. Meyer, H. Günthard, 1982 .

The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X—A 1Σ+

R. Cimiraglia, J. Tomasi, M. Persico, 1980 .

Comments on the diabatic representation

R. Cimiraglia, M. Persico, 1979 .

On the competition between the inversion and rotation mechanisms in the cis-trans thermal isomerization of diazene

R. Cimiraglia, C. Angeli, H. Hofmann, 1996 .

Rotation and inversion states in thermal E/Z isomerization of aromatic azo compounds

R. Cimiraglia, H. Hofmann, 1994 .

On the ab initio evaluation of the solvent shift of electronic absorption spectra

R. Cimiraglia, J. Tomasi, S. Miertus, 1981 .

Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation

R. Cimiraglia, J. Tomasi, M. Persico, 1980 .

A Simple Approximate Perturbation Approach to Quasi-degenerate Systems

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2006 .

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach.

Celestino Angeli, Renzo Cimiraglia, Stefano Borini, 2004, The Journal of chemical physics.

Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view

R. Cimiraglia, J. Malrieu, C. Angeli, 2013 .

Constant-atomic-final-state filtering of dissociative states in the O1s→σ* core excitation in O2

K. Wiesner, R. Cimiraglia, O. Björneholm, 2005 .

Structure and tautomerism of maleic hydrazide

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1991 .

Energy and radiative properties of the low-lying NaRb states

A. Zaitsevskii, R. Cimiraglia, M. Auzinsh, 2001 .

Permanent electric dipoles in B 1Π and D 1Π states of NaRb: Experiment and theory

A. Zaitsevskii, R. Cimiraglia, M. Auzinsh, 2000 .

A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state

R. Cimiraglia, C. Angeli, 2011 .

FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

Celestino Angeli, Renzo Cimiraglia, R. Cimiraglia, 2005, Comput. Phys. Commun..

Geometry optimization within a localized CAS-SCF approach

Celestino Angeli, Stefano Evangelisti, Thierry Leininger, 2003 .

Many‐body multireference Møller—Plesset and Epstein—Nesbet perturbation theory: Fast evaluation of second‐order energy contributions

Renzo Cimiraglia, R. Cimiraglia, 1996 .

Study of correlation holes. II. CI calculations on model polyatomic systems

R. Cimiraglia, R. Resta, 1981 .

N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2001 .

On the A1Π-X1Σ+ transition in BH: Λ-doubling and vibrational structure Ab initio calculations

R. Cimiraglia, M. Persico, 1981 .

Recent advances in multireference second order perturbation CI: The CIPSI method revisited

Renzo Cimiraglia, Maurizio Persico, R. Cimiraglia, 1987 .

Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

Celestino Angeli, Renzo Cimiraglia, R. Cimiraglia, 2005, Comput. Phys. Commun..

A novel perturbation-based complete active space-self-consistent-field algorithm: Application to the direct calculation of localized orbitals

Celestino Angeli, Stefano Evangelisti, Daniel Maynau, 2002 .

X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s-->sigma* resonance: experiment and theory.

R. Cimiraglia, H. Tanaka, R. Feifel, 2008, The Journal of chemical physics.

O 1s --> sigma* resonance in O2: inadequacy of only two exchange-split components.

R. Cimiraglia, I. Cacelli, K. Prince, 2002, Physical Review Letters.

Effect of the increase of molecular complexity on statistical properties of vibrational spectra

R. Cimiraglia, A. Ferretti, N. Rahman, 1988 .

MECHANISM OF THERMAL Z/E ISOMERIZATIONS OF AROMATIC AZO COMPOUNDS. RELATION BETWEEN ROTATION AND INVERSION STATES

R. Cimiraglia, H. Hofmann, T. Asano, 1996 .

The theoretical study of predissociation in diatomics. the case of the O2 B' 3Σ−u state

R. Cimiraglia, J. Tomasi, M. Persico, 1979 .

An ab initio study of the structure and electronic spectrum of 1,2-dithiete and 1,2-dithiin

R. Cimiraglia, B. A. Hess, J. Fabian, 1991 .

Quantum wavepacket dynamics on the BH 1 Sigma + states

R. Cimiraglia, J. Broeckhove, M. Persico, 1993 .

Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm

R. Cimiraglia, 1985 .

Some useful odds and ends from the n-electron valence state perturbation theory.

R. Cimiraglia, C. Angeli, 2014, The journal of physical chemistry. A.

Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

Celestino Angeli, Wissam Helal, Stefano Evangelisti, 2009 .

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Kim K. Baldridge, Sergio Rampino, Attila Tajti, 2014, J. Comput. Chem..

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Attila Tajti, Celestino Angeli, Andrew Emerson, 2007, J. Chem. Inf. Model..

Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach.

Celestino Angeli, Benoît Bories, Renzo Cimiraglia, 2006, The Journal of chemical physics.

Dependence of the electrostatic molecular potential upon the basis set and the method of calculation of the wave function. Case of the ground 3A1(π π*) and 1A1(π π*) states of formaldehyde

R. Cimiraglia, J. Tomasi, H. L. Rouzo, 1978 .

Multireference perturbation configuration interaction V. Third-order energy contributions in the Møller–Plesset and Epstein–Nesbet partitions

R. Cimiraglia, C. Angeli, 2002 .

The use of local orbitals in multireference calculations

José-Vicente Pitarch Ruiz, R. Cimiraglia, J. Malrieu, 2003 .

Multipole expansions of the electrostatic molecular potential

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1974 .

Multireference perturbation theory can predict a false ground state.

R. Cimiraglia, H. Witek, C. Camacho, 2010, Physical chemistry chemical physics : PCCP.

A theoretical description of thetrans-cis conversion in the lowest excited states of diimide

R. Cimiraglia, J. Tomasi, J. M. Riera, 1977 .

A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case

Celestino Angeli, Renzo Cimiraglia, Mariachiara Pastore, 2012 .

Quantum wavepacket dynamics for the 1Σ+ states of boron hydride

R. Cimiraglia, J. Broeckhove, M. Persico, 1993 .

Contracted and supercontracted basis sets in the theoretical treatment of coordination compounds: The cyclopentadienyl anion and ferrocene

R. Cimiraglia, M. Persico, D. Maynau, 1988 .

The effect of the solvent in electronic transitions: some recent developments in the continuum model

R. Bonaccorsi, R. Cimiraglia, J. Tomasi, 1984 .

On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction

Celestino Angeli, Renzo Cimiraglia, Jean-Paul Malrieu, 2000 .

Multiple complete active space self-consistent field solutions

R. Cimiraglia, C. Calzado, C. Angeli, 2003 .

Developments in the n‐electron valence state perturbation theory

Celestino Angeli, Renzo Cimiraglia, Manuel Sparta, 2006 .