☰

Celestino Angeli, Ph.D. - Publications

Affiliations: 
1998- Chemical and Pharmaceutical Sciences University of Ferrara, Ferrara, Emilia-Romagna, Italy 
Area:
Theoretical Chemistry, Physical Chemistry
Tree Info Similar researchers PubMed Report error

94 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532  0.361
2019 Kollmar C, Sivalingam K, Helmich-Paris B, Angeli C, Neese F. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry. PMID 30801743 DOI: 10.1002/Jcc.25801  0.427
2019 Ponzi A, Quadri N, Angeli C, Decleva P. Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules. Physical Chemistry Chemical Physics. 21: 1937-1951. PMID 30632573 DOI: 10.1039/C8Cp06103C  0.414
2017 Giner E, Angeli C, Garniron Y, Scemama A, Malrieu JP. A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves. The Journal of Chemical Physics. 146: 224108. PMID 29166052 DOI: 10.1063/1.4984616  0.494
2017 Freitag L, Knecht S, Angeli C, Reiher M. Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. 13: 451-459. PMID 28094988 DOI: 10.1021/Acs.Jctc.6B00778  0.424
2017 Giner E, Tenti L, Angeli C, Ferré N. Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory. Journal of Chemical Theory and Computation. PMID 28094936 DOI: 10.1021/Acs.Jctc.6B00827  0.362
2017 Giner E, Angeli C, Scemama A, Malrieu J. Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects Computational and Theoretical Chemistry. 1116: 134-140. DOI: 10.1016/J.Comptc.2017.03.001  0.388
2017 Tenti L, Giner E, Malrieu J, Angeli C. Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes Computational and Theoretical Chemistry. 1116: 102-111. DOI: 10.1016/J.Comptc.2017.01.021  0.466
2016 Giner E, Tenti L, Angeli C, Malrieu JP. The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function. The Journal of Chemical Physics. 145: 124114. PMID 27782651 DOI: 10.1063/1.4963018  0.39
2016 Tenti L, Maynau D, Angeli C, Calzado CJ. Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases. Physical Chemistry Chemical Physics. 18: 18365-18380. PMID 27336417 DOI: 10.1039/C6Cp03234F  0.436
2016 Brea O, El Khatib M, Bendazzoli GL, Evangelisti S, Leininger T, Angeli C. The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules. The Journal of Physical Chemistry. A. PMID 27014834 DOI: 10.1021/Acs.Jpca.6B01043  0.344
2016 Giner E, Angeli C. Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal. The Journal of Chemical Physics. 144: 104104. PMID 26979678 DOI: 10.1063/1.4943187  0.323
2016 Ponzi A, Sapunar M, Angeli C, Cimiraglia R, Došlić N, Decleva P. Photoionization of furan from the ground and excited electronic states. The Journal of Chemical Physics. 144: 084307. PMID 26931702 DOI: 10.1063/1.4941608  0.347
2016 Ponzi A, Sapunar M, Angeli C, Cimiraglia R, Došlić N, Decleva P. Photoionization of furan from the ground and excited electronic states. The Journal of Chemical Physics. 144: 084307. PMID 26931702 DOI: 10.1063/1.4941608  0.347
2016 Pastore M, De Angelis F, Angeli C. Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1868-Y  0.446
2015 Giner E, Angeli C. Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory. The Journal of Chemical Physics. 143: 124305. PMID 26429009 DOI: 10.1063/1.4931639  0.354
2015 Domingo A, Angeli C, de Graaf C, Robert V. Electronic reorganization triggered by electron transfer: the intervalence charge transfer of a Fe³⁺/Fe²⁺ bimetallic complex. Journal of Computational Chemistry. 36: 861-9. PMID 25739890 DOI: 10.1002/Jcc.23871  0.359
2015 Fracchia F, Cimiraglia R, Angeli C. Assessment of multireference perturbation methods for chemical reaction barrier heights. The Journal of Physical Chemistry. A. 119: 5490-5. PMID 25662748 DOI: 10.1021/Jp512669Z  0.403
2014 Ronca E, Angeli C, Belpassi L, De Angelis F, Tarantelli F, Pastore M. Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States. Journal of Chemical Theory and Computation. 10: 4014-24. PMID 26588545 DOI: 10.1021/Ct5004675  0.449
2014 Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation. 10: 3074-84. PMID 26588278 DOI: 10.1021/Ct500154K  0.417
2014 Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172  0.389
2014 Spivak M, Angeli C, Calzado CJ, de Graaf C. Improving the calculation of magnetic coupling constants in MRPT methods. Journal of Computational Chemistry. 35: 1665-71. PMID 24992654 DOI: 10.1002/Jcc.23672  0.37
2014 Ponzi A, Angeli C, Cimiraglia R, Coriani S, Decleva P. Dynamical photoionization observables of the CS molecule: the role of electron correlation. The Journal of Chemical Physics. 140: 204304. PMID 24880277 DOI: 10.1063/1.4876495  0.44
2014 El Khatib M, Bendazzoli GL, Evangelisti S, Helal W, Leininger T, Tenti L, Angeli C. Beryllium dimer: a bond based on non-dynamical correlation. The Journal of Physical Chemistry. A. 118: 6664-73. PMID 24866399 DOI: 10.1021/Jp503145U  0.419
2014 Angeli C, Cimiraglia R. Some useful odds and ends from the n-electron valence state perturbation theory. The Journal of Physical Chemistry. A. 118: 6435-9. PMID 24784926 DOI: 10.1021/Jp5019263  0.45
2014 Pereira Gomes AS, Réal F, Galland N, Angeli C, Cimiraglia R, Vallet V. Electronic structure investigation of the evanescent AtO(+) ion. Physical Chemistry Chemical Physics : Pccp. 16: 9238-48. PMID 24618746 DOI: 10.1039/C3Cp55294B  0.485
2014 Ronca E, Pastore M, Belpassi L, De Angelis F, Angeli C, Cimiraglia R, Tarantelli F. Charge-displacement analysis for excited states. The Journal of Chemical Physics. 140: 054110. PMID 24511925 DOI: 10.1063/1.4863411  0.319
2013 Brea O, El Khatib M, Angeli C, Bendazzoli GL, Evangelisti S, Leininger T. Behavior of the Position-Spread Tensor in Diatomic Systems. Journal of Chemical Theory and Computation. 9: 5286-95. PMID 26592266 DOI: 10.1021/Ct400453B  0.353
2013 Gozem S, Melaccio F, Lindh R, Krylov AI, Granovsky AA, Angeli C, Olivucci M. Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods. Journal of Chemical Theory and Computation. 9: 4495-506. PMID 26589167 DOI: 10.1021/Ct400460H  0.414
2013 Angeli C, Bendazzoli GL, Evangelisti S. The localization tensor for the H2 molecule: closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction. The Journal of Chemical Physics. 138: 054314. PMID 23406126 DOI: 10.1063/1.4789493  0.39
2013 Malrieu JP, Angeli C. The Møller-Plesset perturbation revisited: Origin of high-order divergences Molecular Physics. 111: 1092-1099. DOI: 10.1080/00268976.2013.788745  0.383
2013 Angeli C, Cimiraglia R, Malrieu JP. Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: The diabatic view Molecular Physics. 111: 1069-1077. DOI: 10.1080/00268976.2013.771803  0.369
2013 Angeli C, Cimiraglia R, Dallo F, Guareschi R, Tenti L. Dependence of the population on the temperature in the Boltzmann distribution: A simple relation involving the average energy Journal of Chemical Education. 90: 1639-1644. DOI: 10.1021/Ed300886J  0.319
2013 Angeli C, Cimiraglia R. Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program Computer Physics Communications. 184: 443-444. DOI: 10.1016/J.Cpc.2012.09.034  0.324
2012 Gozem S, Huntress M, Schapiro I, Lindh R, Granovsky AA, Angeli C, Olivucci M. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 8: 4069-4080. PMID 26605574 DOI: 10.1021/Ct3003139  0.393
2012 Angeli C, Calzado CJ. The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods. The Journal of Chemical Physics. 137: 034104. PMID 22830680 DOI: 10.1063/1.4735018  0.419
2012 Valsson O, Angeli C, Filippi C. Excitation energies of retinal chromophores: critical role of the structural model. Physical Chemistry Chemical Physics : Pccp. 14: 11015-20. PMID 22782521 DOI: 10.1039/C2Cp41387F  0.449
2012 Angeli C, Cimiraglia R, Pastore M. A comparison of various approaches in internally contracted multireference configuration interaction: The carbon dimer as a test case Molecular Physics. 110: 2963-2968. DOI: 10.1080/00268976.2012.689872  0.37
2012 Domingo A, Carvajal MA, de Graaf C, Sivalingam K, Neese F, Angeli C. Metal-to-metal charge-transfer transitions: Reliable excitation energies from ab initio calculations Theoretical Chemistry Accounts. 131: 1-13. DOI: 10.1007/S00214-012-1264-1  0.435
2011 Angeli C, Calzado CJ, de Graaf C, Caballol R. The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation. Physical Chemistry Chemical Physics : Pccp. 13: 14617-28. PMID 21743922 DOI: 10.1039/C1Cp20887J  0.409
2011 Angeli C, Pastore M. The lowest singlet states of octatetraene revisited. The Journal of Chemical Physics. 134: 184302. PMID 21568501 DOI: 10.1063/1.3585607  0.392
2011 Angeli C, Cimiraglia R. A multireference perturbation theory study on the Fe2 molecule: In quest of the ground state Molecular Physics. 109: 1503-1509. DOI: 10.1080/00268976.2011.566586  0.417
2011 Calzado CJ, Angeli C, de Graaf C, Caballol R. Analysis of the magnetic coupling in nitroxide organic biradicals Theoretical Chemistry Accounts. 128: 505-519. DOI: 10.1007/S00214-010-0831-6  0.322
2010 Calzado CJ, Angeli C, Caballol R, Malrieu JP. Extending the active space in multireference configuration interaction calculations of magnetic coupling constants Theoretical Chemistry Accounts. 126: 185-196. DOI: 10.1007/S00214-009-0642-9  0.401
2010 Angeli C. An analysis of the dynamic σ polarization in the v state of ethene International Journal of Quantum Chemistry. 110: 2436-2447. DOI: 10.1002/Qua.22597  0.392
2009 Calzado CJ, Angeli C, Taratiel D, Caballol R, Malrieu JP. Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited. The Journal of Chemical Physics. 131: 044327. PMID 19655887 DOI: 10.1063/1.3185506  0.352
2009 Pastore M, Monari A, Angeli C, Bendazzoli GL, Cimiraglia R, Evangelisti S. A theoretical study of Be(N) linear chains: variational and perturbative approaches. The Journal of Chemical Physics. 131: 034309. PMID 19624199 DOI: 10.1063/1.3185351  0.427
2009 Angeli C, Improta R, Santoro F. On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach. The Journal of Chemical Physics. 130: 174307. PMID 19425776 DOI: 10.1063/1.3131263  0.491
2009 Angeli C. On the nature of the pi --> pi* ionic excited states: the V state of ethene as a prototype. Journal of Computational Chemistry. 30: 1319-33. PMID 19009592 DOI: 10.1002/Jcc.21155  0.462
2009 Pastore M, Helal W, Angeli C, Evangelisti S, Leininger T, Cimiraglia R. Application of a "charge-averaged" second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound Journal of Molecular Structure: Theochem. 896: 12-17. DOI: 10.1016/J.Theochem.2008.10.042  0.442
2009 Angeli C, Cimiraglia R, Cestari M. A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine Theoretical Chemistry Accounts. 123: 287-298. DOI: 10.1007/S00214-009-0560-X  0.49
2008 Angeli C, Malrieu JP. Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene. The Journal of Physical Chemistry. A. 112: 11481-6. PMID 18925730 DOI: 10.1021/Jp805870R  0.418
2008 Angeli C, Cavallini A, Cimiraglia R. An ab initio multireference perturbation theory study on the manganese dimer. The Journal of Chemical Physics. 128: 244317. PMID 18601342 DOI: 10.1063/1.2949100  0.485
2008 Pastore M, Helal W, Evangelisti S, Leininger T, Malrieu JP, Maynau D, Angeli C, Cimiraglia R. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? The Journal of Chemical Physics. 128: 174102. PMID 18465905 DOI: 10.1063/1.2911699  0.467
2008 Feifel R, Velkov Y, Carravetta V, Angeli C, Cimiraglia R, Sa?ek P, Gel'mukhanov F, Sorensen SL, Pianca?telli MN, De Fanis A, Okada K, Kitajima M, Tanaka T, Tanaka H, Ueda K. X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s-->sigma* resonance: experiment and theory. The Journal of Chemical Physics. 128: 064304. PMID 18282035 DOI: 10.1063/1.2831920  0.373
2008 Leonardi E, D'Aguanno B, Angeli C. Influence of the interaction potential and of the temperature on the thermodiffusion (Soret) coefficient in a model system. The Journal of Chemical Physics. 128: 054507. PMID 18266455 DOI: 10.1063/1.2830716  0.314
2008 Queralt N, Taratiel D, de Graaf C, Caballol R, Cimiraglia R, Angeli C. On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. Journal of Computational Chemistry. 29: 994-1003. PMID 17999383 DOI: 10.1002/Jcc.20859  0.388
2008 Angeli C, Cimiraglia R, Malrieu JP. On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule Journal of Chemical Education. 85: 150-158. DOI: 10.1021/Ed085P150  0.404
2007 Angeli C, Cavallini A, Cimiraglia R. Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study. The Journal of Chemical Physics. 127: 074306. PMID 17718612 DOI: 10.1063/1.2768529  0.431
2007 Malrieu JP, Guihéry N, Calzado CJ, Angeli C. Bond electron pair: its relevance and analysis from the quantum chemistry point of view. Journal of Computational Chemistry. 28: 35-50. PMID 17109436 DOI: 10.1002/Jcc.20546  0.382
2007 Pastore M, Angeli C, Cimiraglia R. A multireference perturbation theory study on the vertical electronic spectrum of thiophene Theoretical Chemistry Accounts. 118: 35-46. DOI: 10.1007/S00214-006-0239-5  0.473
2007 Angeli C, Pastore M, Cimiraglia R. New perspectives in multireference perturbation theory: The n-electron valence state approach Theoretical Chemistry Accounts. 117: 743-754. DOI: 10.1007/S00214-006-0207-0  0.494
2006 Angeli C, Calzado CJ, Cimiraglia R, Malrieu JP. A convenient decontraction procedure of internally contracted state-specific multireference algorithms. The Journal of Chemical Physics. 124: 234109. PMID 16821909 DOI: 10.1063/1.2202738  0.431
2006 Angeli C, Bories B, Cavallini A, Cimiraglia R. Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach. The Journal of Chemical Physics. 124: 054108. PMID 16468852 DOI: 10.1063/1.2148946  0.475
2006 Angeli C, Sparta M, Cimiraglia R. A priori complete active space self consistent field localized orbitals: An application on linear polyenes Molecular Physics. 104: 691-700. DOI: 10.1080/00268970500417903  0.394
2006 Pastore M, Angeli C, Cimiraglia R. An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan Chemical Physics Letters. 426: 445-451. DOI: 10.1016/J.Cplett.2006.06.009  0.485
2006 Pastore M, Angeli C, Cimiraglia R. The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study Chemical Physics Letters. 422: 522-528. DOI: 10.1016/J.Cplett.2006.03.011  0.452
2006 Angeli C, Cimiraglia R, Malrieu JP. A simple approximate perturbation approach to quasi-degenerate systems Theoretical Chemistry Accounts. 116: 434-439. DOI: 10.1007/S00214-006-0095-3  0.427
2006 Angeli C, Borini S, Cavallini A, Cestari M, Cimiraglia R, Ferrighi L, Sparta M. Developments in the n-electron valence state perturbation theory International Journal of Quantum Chemistry. 106: 686-691. DOI: 10.1002/Qua.20831  0.422
2005 Angeli C, Borini S, Ferrighi L, Cimiraglia R. Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone. The Journal of Chemical Physics. 122: 114304. PMID 15836212 DOI: 10.1063/1.1862236  0.448
2005 Angeli C, Borini S, Ferrighi L, Cimiraglia R. A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states Journal of Molecular Structure: Theochem. 718: 55-69. DOI: 10.1016/J.Theochem.2004.12.017  0.379
2005 Angeli C, Cimiraglia R. FRODO: A MuPAD program to calculate matrix elements between contracted wavefunctions Computer Physics Communications. 171: 63-68. DOI: 10.1016/J.Cpc.2005.05.002  0.302
2005 Angeli C, Cimiraglia R. Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme Computer Physics Communications. 166: 53-57. DOI: 10.1016/J.Cpc.2004.10.008  0.313
2004 Angeli C, Borini S, Cestari M, Cimiraglia R. A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach. The Journal of Chemical Physics. 121: 4043-9. PMID 15332949 DOI: 10.1063/1.1778711  0.463
2004 Havenith RW, Taylor PR, Angeli C, Cimiraglia R, Ruud K. Calibration of the n-electron valence state perturbation theory approach. The Journal of Chemical Physics. 120: 4619-25. PMID 15267321 DOI: 10.1063/1.1645243  0.451
2004 Evangelisti S, Guihéry N, Leininger T, Malrieu JP, Maynau D, Pitarch Ruiz JV, Suaud N, Angeli C, Cimiraglia R, Calzado CJ. Local orbitals for quasi-degenerate systems Journal of Molecular Structure: Theochem. 709: 1-10. DOI: 10.1016/J.Theochem.2003.12.054  0.376
2004 Angeli C, Borini S, Cimiraglia R. An application of second-order n -electron valence state perturbation theory to the calculation of excited states Theoretical Chemistry Accounts. 111: 352-357. DOI: 10.1007/S00214-003-0549-9  0.475
2003 Angeli C, Calzado CJ, Cimiraglia R, Evangelisti S, Maynau D. Multiple complete active space self-consistent field solutions Molecular Physics. 101: 1937-1944. DOI: 10.1080/0026897031000109293  0.376
2003 Angeli C, Calzado CJ, Cimiraglia R, Evangelisti S, Guihéry N, Leininger T, Malrieu JP, Maynau D, Pitarch Ruiz JV, Sparta M. The use of local orbitals in multireference calculations Molecular Physics. 101: 1389-1398. DOI: 10.1080/0026897031000082149  0.434
2003 Leininger T, Angeli C, Evangelisti S, Cimiraglia R, Maynau D. Geometry optimization within a localized CAS-SCF approach Chemical Physics Letters. 371: 49-55. DOI: 10.1016/S0009-2614(03)00224-0  0.35
2002 Angeli C, Evangelisti S, Cimiraglia R, Maynau D. A novel perturbation-based complete active space-self-consistent-field algorithm: Application to the direct calculation of localized orbitals Journal of Chemical Physics. 117: 10525-10533. DOI: 10.1063/1.1521434  0.368
2002 Angeli C, Cimiraglia R, Malrieu JP. n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants Journal of Chemical Physics. 117: 9138-9153. DOI: 10.1063/1.1515317  0.491
2002 Angeli C, Cimiraglia R. Multireference perturbation configuration interaction V. Third-order energy contributions in the Møller-Plesset and Epstein-Nesbet partitions Theoretical Chemistry Accounts. 107: 313-317. DOI: 10.1007/S00214-002-0336-Z  0.395
2001 Angeli C, Cimiraglia R, Evangelisti S, Leininger T, Malrieu JP. Introduction of n-electron valence states for multireference perturbation theory Journal of Chemical Physics. 114: 10252. DOI: 10.1063/1.1361246  0.435
2001 Angeli C, Cimiraglia R, Malrieu JP. N-electron valence state perturbation theory: A fast implementation of the strongly contracted variant Chemical Physics Letters. 350: 297-305. DOI: 10.1016/S0009-2614(01)01303-3  0.442
2001 Angeli C, Cimiraglia R. Multireference perturbation CI IV. Selection procedure for one-electron properties Theoretical Chemistry Accounts. 105: 259-264. DOI: 10.1007/S002140000212  0.336
2000 Angeli C, Rolando C, Suard M. Complexation of transition metal cations (Sc+, Fe+, Cu+) by one cyanide radical Advances in Quantum Chemistry. 36: 271-282. DOI: 10.1016/S0065-3276(08)60487-6  0.303
2000 Angeli C, Cimiraglia R, Malrieu JP. On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction Chemical Physics Letters. 317: 472-480. DOI: 10.1016/S0009-2614(99)01458-X  0.423
1998 Angeli C. Physical Interpretation of Koopmans' Theorem: A Criticism of the Current Didactic Presentation Journal of Chemical Education. 75: 1494-1497. DOI: 10.1021/Ed075P1494  0.364
1998 Angeli C, Cimiraglia R, Persico M. Multireference perturbation CI III. Fast evaluation of the one-particle density matrix Theoretical Chemistry Accounts. 100: 324-328. DOI: 10.1007/S002140050393  0.341
1997 Angeli C, Berthier G, Rolando C, Sablier M, Alcaraz C, Dutuit O. Threshold Photoionization Study of Fe(CO)5 versus ab Initio Calculations Journal of Physical Chemistry A. 101: 7907-7913. DOI: 10.1021/Jp971534Y  0.311
1997 Angeli C, Persico M. Multireference perturbation CI II. Selection of the zero-order space Theoretical Chemistry Accounts. 98: 117-128. DOI: 10.1007/S002140050285  0.412
1997 Angeli C, Cimiraglia R, Persico M, Toniolo A. Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces Theoretical Chemistry Accounts. 98: 57-63. DOI: 10.1007/S002140050278  0.328
1996 Angeli C, Cimiraglia R, Hofmann H. On the competition between the inversion and rotation mechanisms in the cis-trans thermal isomerization of diazene Chemical Physics Letters. 259: 276-282. DOI: 10.1016/0009-2614(96)00756-7  0.331
Show low-probability matches.