| Year |
Citation |
Score |
| 2023 |
Mattoso SH, Brumas V, Evangelisti S, Fronzoni G, Leininger T, Stener M. Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study. The Journal of Physical Chemistry. A. 127: 9723-9732. PMID 37939011 DOI: 10.1021/acs.jpca.3c05062 |
0.623 |
|
| 2023 |
Alrakik A, Escobar Azor M, Brumas V, Bendazzoli GL, Evangelisti S, Berger JA. Solution to the Thomson Problem for Clifford Tori with an Application to Wigner Crystals. Journal of Chemical Theory and Computation. 19: 7423-7431. PMID 37795947 DOI: 10.1021/acs.jctc.3c00550 |
0.549 |
|
| 2023 |
François G, Angeli C, Bendazzoli GL, Brumas V, Evangelisti S, Berger JA. Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes. The Journal of Chemical Physics. 159. PMID 37671957 DOI: 10.1063/5.0153075 |
0.573 |
|
| 2022 |
Telleria-Allika X, Escobar Azor M, François G, Bendazzoli GL, Matxain JM, Lopez X, Evangelisti S, Berger JA. The Wigner localization of interacting electrons in a one-dimensional harmonic potential. The Journal of Chemical Physics. 157: 174107. PMID 36347706 DOI: 10.1063/5.0112413 |
0.569 |
|
| 2022 |
Apriliyanto YB, Faginas-Lago N, Evangelisti S, Bartolomei M, Leininger T, Pirani F, Pacifici L, Lombardi A. Multilayer Graphtriyne Membranes for Separation and Storage of CO: Molecular Dynamics Simulations of Post-Combustion Model Mixtures. Molecules (Basel, Switzerland). 27. PMID 36144692 DOI: 10.3390/molecules27185958 |
0.55 |
|
| 2021 |
Apriliyanto YB, Battaglia S, Evangelisti S, Faginas-Lago N, Leininger T, Lombardi A. Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones. The Journal of Physical Chemistry. A. 125: 9819-9825. PMID 34734525 DOI: 10.1021/acs.jpca.1c06402 |
0.599 |
|
| 2021 |
Angeli C, Bendazzoli GL, Evangelisti S, Berger JA. The localization spread and polarizability of rings and periodic chains. The Journal of Chemical Physics. 155: 124107. PMID 34598588 DOI: 10.1063/5.0056226 |
0.562 |
|
| 2020 |
Tavernier N, Bendazzoli GL, Brumas V, Evangelisti S, Berger JA. Clifford Boundary Conditions: A Simple Direct-Sum Evaluation of Madelung Constants. The Journal of Physical Chemistry Letters. 7090-7095. PMID 32787331 DOI: 10.1021/Acs.Jpclett.0C01684 |
0.558 |
|
| 2020 |
Battaglia S, Evangelisti S, Leininger T, Pirani F, Faginas-Lago N. A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes Diamond and Related Materials. 101: 107533. DOI: 10.1016/J.Diamond.2019.107533 |
0.61 |
|
| 2019 |
Battaglia S, Faginas-Lago N, Leininger T, Evangelisti S. Tuning the magnetic properties of beryllium chains. Physical Chemistry Chemical Physics : Pccp. PMID 30810556 DOI: 10.1039/C8Cp07159D |
0.654 |
|
| 2019 |
Escobar Azor M, Brooke L, Evangelisti S, Leininger T, Loos P, Suaud N, Berger A. A Wigner molecule at extremely low densities: a numerically exact study Scipost Physics Core. 1. DOI: 10.21468/Scipostphyscore.1.1.001 |
0.601 |
|
| 2019 |
Valença Ferreira de Aragão E, Moreno D, Battaglia S, Bendazzoli GL, Evangelisti S, Leininger T, Suaud N, Berger JA. A simple position operator for periodic systems Physical Review B. 99. DOI: 10.1103/Physrevb.99.205144 |
0.718 |
|
| 2019 |
Battaglia S, Bouet D, Lecoq A, Evangelisti S, Faginas-Lago N, Leininger T, Lombardi A. Distributed Gaussian orbitals for molecular calculations: application to simple systems Molecular Physics. 118: 1615646. DOI: 10.1080/00268976.2019.1615646 |
0.663 |
|
| 2018 |
Brooke L, Diaz-Marquez A, Evangelisti S, Leininger T, Loos PF, Suaud N, Berger JA. Distributed Gaussian orbitals for the description of electrons in an external potential. Journal of Molecular Modeling. 24: 216. PMID 30051296 DOI: 10.1007/S00894-018-3749-X |
0.658 |
|
| 2018 |
Huran AW, Ben Amor N, Evangelisti S, Hoyau S, Leininger T, Brumas V. The Electronic Structure of Beryllium Chains. The Journal of Physical Chemistry. A. PMID 29775056 DOI: 10.1021/Acs.Jpca.7B12187 |
0.674 |
|
| 2018 |
Diaz-Marquez A, Battaglia S, Bendazzoli GL, Evangelisti S, Leininger T, Berger JA. Signatures of Wigner localization in one-dimensional systems. The Journal of Chemical Physics. 148: 124103. PMID 29604812 DOI: 10.1063/1.5017118 |
0.742 |
|
| 2018 |
Cusinato L, Evangelisti S, Leininger T, Monari A. The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study Advances in Condensed Matter Physics. 2018: 1-14. DOI: 10.1155/2018/9097045 |
0.721 |
|
| 2018 |
Apriliyanto YB, Faginas Lago N, Lombardi A, Evangelisti S, Bartolomei M, Leininger T, Pirani F. Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers The Journal of Physical Chemistry C. 122: 16195-16208. DOI: 10.1021/Acs.Jpcc.8B04960 |
0.615 |
|
| 2018 |
Chaglayan B, Huran AW, Ben Amor N, Brumas V, Evangelisti S, Leininger T. Spherical aromaticity and electron delocalization in
$${\text{C}}_8$$
C
8
and
$${\text{B}}_4{\text{N}}_4$$
B
4
N
4
cubic systems Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-018-2387-9 |
0.657 |
|
| 2018 |
Battaglia S, Le H, Bendazzoli GL, Faginas-Lago N, Leininger T, Evangelisti S. A theoretical study on cyclacenes: Analytical tight-binding approach International Journal of Quantum Chemistry. 118: e25569. DOI: 10.1002/Qua.25569 |
0.691 |
|
| 2017 |
Battaglia S, Evangelisti S, Faginas-Lago N, Leininger T. N[Formula: see text] azide anion confined inside finite-size carbon nanotubes. Journal of Molecular Modeling. 23: 294. PMID 28951971 DOI: 10.1007/S00894-017-3468-8 |
0.633 |
|
| 2017 |
Battaglia S, Faginas Lago N, Andrae D, Evangelisti S, Leininger T. Increasing Radical Character of Large [n]cyclacenes Unveiled by Wavefunction Theory. The Journal of Physical Chemistry. A. PMID 28421755 DOI: 10.1021/Acs.Jpca.7B00123 |
0.644 |
|
| 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 |
0.795 |
|
| 2016 |
Huran AW, Leininger T, Bendazzoli GL, Evangelisti S. Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition Chemical Physics Letters. 664: 120-126. DOI: 10.1016/J.Cplett.2016.10.005 |
0.768 |
|
| 2015 |
Fertitta E, El Khatib M, Bendazzoli GL, Paulus B, Evangelisti S, Leininger T. The spin-partitioned total position-spread tensor: An application to Heisenberg spin chains. The Journal of Chemical Physics. 143: 244308. PMID 26723672 DOI: 10.1063/1.4936585 |
0.8 |
|
| 2015 |
El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T. Publisher's Note: "The total position-spread tensor: Spin partition" [J. Chem. Phys. 142, 094113 (2015)]. The Journal of Chemical Physics. 142: 129902. PMID 25833614 DOI: 10.1063/1.4916357 |
0.773 |
|
| 2015 |
El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T. The total position-spread tensor: spin partition. The Journal of Chemical Physics. 142: 094113. PMID 25747067 DOI: 10.1063/1.4913734 |
0.801 |
|
| 2015 |
Chilkuri VG, Evangelisti S, Leininger T, Monari A. The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation Advances in Condensed Matter Physics. 2015: 1-14. DOI: 10.1155/2015/475890 |
0.762 |
|
| 2015 |
El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T, Paulus B. Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1625-7 |
0.812 |
|
| 2014 |
Bendazzoli GL, El Khatib M, Evangelisti S, Leininger T. The Total Position Spread in mixed-valence compounds: A study on the H4+ model system. Journal of Computational Chemistry. 35: 802-8. PMID 26249028 DOI: 10.1002/Jcc.23557 |
0.774 |
|
| 2014 |
El Khatib M, Evangelisti S, Leininger T, Bendazzoli GL. Partly saturated polyacene structures: a theoretical study. Journal of Molecular Modeling. 20: 2284. PMID 24969843 DOI: 10.1007/S00894-014-2284-7 |
0.813 |
|
| 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 |
0.8 |
|
| 2014 |
Rossi E, Evangelisti S, Laganà A, Monari A, Rampino S, Verdicchio M, Baldridge KK, Bendazzoli GL, Borini S, Cimiraglia R, Angeli C, Kallay P, Lüthi HP, Ruud K, Sanchez-Marin J, et al. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. Journal of Computational Chemistry. 35: 611-21. PMID 24535748 DOI: 10.1002/Jcc.23492 |
0.657 |
|
| 2014 |
Calzado CJ, Evangelisti S. Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models. Dalton Transactions (Cambridge, England : 2003). 43: 2988-96. PMID 24352477 DOI: 10.1039/C3Dt53168F |
0.383 |
|
| 2014 |
El Khatib M, Leininger T, Bendazzoli GL, Evangelisti S. Computing the Position-Spread tensor in the CAS-SCF formalism Chemical Physics Letters. 591: 58-63. DOI: 10.1016/J.Cplett.2013.10.080 |
0.742 |
|
| 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 |
0.785 |
|
| 2013 |
Giner E, Bendazzoli GL, Evangelisti S, Monari A. Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains. The Journal of Chemical Physics. 138: 074315. PMID 23445017 DOI: 10.1063/1.4792197 |
0.691 |
|
| 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 |
0.593 |
|
| 2013 |
Verdicchio M, Bendazzoli GL, Evangelisti S, Leininger T. Surprising electronic structure of the BeH- dimer: a full-configuration-interaction study. The Journal of Physical Chemistry. A. 117: 192-9. PMID 23206193 DOI: 10.1021/Jp310200J |
0.735 |
|
| 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: 5286-5295. DOI: 10.1021/ct400453b |
0.764 |
|
| 2013 |
Helal W, Evangelisti S, Leininger T, Monari A. A FCI benchmark on beryllium dimer: The lowest singlet and triplet states Chemical Physics Letters. 568: 49-54. DOI: 10.1016/J.Cplett.2013.03.012 |
0.607 |
|
| 2012 |
El Khatib M, Evangelisti S, Leininger T, Bendazzoli GL. A theoretical study of closed polyacene structures. Physical Chemistry Chemical Physics : Pccp. 14: 15666-76. PMID 23080083 DOI: 10.1039/C2Cp42144E |
0.803 |
|
| 2012 |
Verdicchio M, Evangelisti S, Leininger T, Monari A. On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu). The Journal of Chemical Physics. 136: 094301. PMID 22401434 DOI: 10.1063/1.3687907 |
0.706 |
|
| 2012 |
Rampino S, Monari A, Rossi E, Evangelisti S, Laganà A. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models Chemical Physics. 398: 192-198. DOI: 10.1016/J.Chemphys.2011.04.028 |
0.553 |
|
| 2012 |
Bendazzoli GL, Evangelisti S, Monari A. Asymptotic analysis of the localization spread and polarizability of 1-D noninteracting electrons International Journal of Quantum Chemistry. 112: 653-664. DOI: 10.1002/Qua.23036 |
0.727 |
|
| 2011 |
Costuas K, Cador O, Justaud F, Le Stang S, Paul F, Monari A, Evangelisti S, Toupet LC, Lapinte C, Halet JF. 3,5-Bis(ethynyl)pyridine and 2,6-bis(ethynyl)pyridine spanning two Fe(Cp*)(dppe) units: role of the nitrogen atom on the electronic and magnetic couplings. Inorganic Chemistry. 50: 12601-22. PMID 22070368 DOI: 10.1021/Ic2016148 |
0.549 |
|
| 2011 |
Calzado CJ, Monari A, Evangelisti S. Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work. Journal of Computational Chemistry. 32: 315-24. PMID 20652883 DOI: 10.1002/Jcc.21623 |
0.568 |
|
| 2011 |
Verdicchio M, Evangelisti S, Leininger T, Sánchez-Marín J, Monari A. Coupled-Cluster study of ‘no-pair’ bonding in the tetrahedral Cu4 cluster Chemical Physics Letters. 503: 215-219. DOI: 10.1016/J.Cplett.2011.01.047 |
0.719 |
|
| 2011 |
Bendazzoli GL, Evangelisti S, Monari A. Full-configuration-interaction study of the metal-insulator transition in a model system: H n linear chains n=4, 6,⋯, 16 International Journal of Quantum Chemistry. 111: 3416-3423. DOI: 10.1002/Qua.23047 |
0.712 |
|
| 2010 |
Monari A, Evangelisti S, Leininger T. Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations. The Journal of Chemical Physics. 133: 124301. PMID 20886926 DOI: 10.1063/1.3491027 |
0.703 |
|
| 2010 |
Bendazzoli GL, Evangelisti S, Monari A, Resta R. Kohn's localization in the insulating state: one-dimensional lattices, crystalline versus disordered. The Journal of Chemical Physics. 133: 064703. PMID 20707582 DOI: 10.1063/1.3467877 |
0.682 |
|
| 2010 |
Evangelisti S, Monari A, Leininger T, Bendazzoli GL. Beryllium chains interacting with Graphene Nanoislands: From anti-ferromagnetic to ferromagnetic ground state Chemical Physics Letters. 496: 306-309. DOI: 10.1016/J.Cplett.2010.07.065 |
0.771 |
|
| 2010 |
Evangelisti S, Bendazzoli GL, Monari A. Electron localizability and polarizability in tight-binding graphene nanostructures Theoretical Chemistry Accounts. 126: 257-263. DOI: 10.1007/S00214-009-0700-3 |
0.704 |
|
| 2010 |
Monari A, Pitarch-Ruiz J, Bendazzoli GL, Evangelisti S, Sanchez-Marin J. High-Spin states in tetrahedral X4 Clusters (X = H, Li, Na, K) International Journal of Quantum Chemistry. 110: 874-884. DOI: 10.1002/Qua.21987 |
0.738 |
|
| 2009 |
Monari A, Bendazzoli GL, Evangelisti S. Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies. Journal of Chemical Theory and Computation. 5: 1266-73. PMID 26609717 DOI: 10.1021/Ct9001027 |
0.699 |
|
| 2009 |
Pastore M, Monari A, Evangelisti S, Leininger T. Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study. The Journal of Physical Chemistry. A. 113: 14706-10. PMID 19821600 DOI: 10.1021/Jp904799Z |
0.721 |
|
| 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 |
0.712 |
|
| 2009 |
Helal W, Monari A, Evangelisti S, Leininger T. Electronic bistability in linear beryllium chains. The Journal of Physical Chemistry. A. 113: 5240-5. PMID 19334736 DOI: 10.1021/Jp900663P |
0.723 |
|
| 2009 |
Vetere V, Monari A, Scemama A, Bendazzoli GL, Evangelisti S. A theoretical study of linear beryllium chains: full configuration interaction. The Journal of Chemical Physics. 130: 024301. PMID 19154022 DOI: 10.1063/1.3054709 |
0.705 |
|
| 2009 |
Helal W, Evangelisti S, Leininger T, Maynau D. Ab-initio multireference study of an organic mixed-valence Spiro molecular system. Journal of Computational Chemistry. 30: 83-92. PMID 18512743 DOI: 10.1002/Jcc.20982 |
0.673 |
|
| 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 |
0.657 |
|
| 2009 |
Bendazzoli GL, Monari A, Evangelisti S. A numerical method for computing dispersion constants Theoretical Chemistry Accounts. 123: 265-272. DOI: 10.1007/S00214-009-0520-5 |
0.688 |
|
| 2008 |
Monari A, Pitarch-Ruiz J, Bendazzoli GL, Evangelisti S, Sanchez-Marin J. Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster. Journal of Chemical Theory and Computation. 4: 404-13. PMID 26620781 DOI: 10.1021/ct7003319 |
0.689 |
|
| 2008 |
Monari A, Bendazzoli GL, Evangelisti S. The metal-insulator transition in dimerized Hückel chains. The Journal of Chemical Physics. 129: 134104. PMID 19045075 DOI: 10.1063/1.2987702 |
0.702 |
|
| 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 |
0.649 |
|
| 2008 |
Vetere V, Monari A, Bendazzoli GL, Evangelisti S, Paulus B. Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8). The Journal of Chemical Physics. 128: 024701. PMID 18205460 DOI: 10.1063/1.2822286 |
0.693 |
|
| 2008 |
Corretja B, Evangelisti S, Suaud N. A theoretical study of saturated sp3 nitrogen rings Journal of Molecular Structure-Theochem. 863: 9-15. DOI: 10.1016/J.Theochem.2008.05.005 |
0.379 |
|
| 2008 |
Monari A, Vetere V, Bendazzoli GL, Evangelisti S, Paulus B. End states and singlet-triplet degeneracy in linear atomic chains Chemical Physics Letters. 465: 102-105. DOI: 10.1016/J.Cplett.2008.09.059 |
0.738 |
|
| 2008 |
Hoyau S, Amor NB, Borini S, Evangelisti S, Maynau D. Acetone–water complexes at MRCI level using localized orbitals: n → π∗ and π → π∗ electronic transitions Chemical Physics Letters. 451: 141-146. DOI: 10.1016/J.Cplett.2007.11.073 |
0.36 |
|
| 2008 |
Bendazzoli GL, Deguilhem B, Evangelisti S, Gadea FX, Leininger T, Monari A. On the calculation of high-spin states in the full configuration-interaction formalism Chemical Physics. 348: 83-88. DOI: 10.1016/J.Chemphys.2008.02.024 |
0.805 |
|
| 2007 |
Monari A, Bendazzoli GL, Evangelisti S, Angeli C, Ben Amor N, Borini S, Maynau D, Rossi E. The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer. Journal of Chemical Theory and Computation. 3: 477-85. PMID 26637029 DOI: 10.1021/Ct6003005 |
0.713 |
|
| 2007 |
Borini S, Monari A, Rossi E, Tajti A, Angeli C, Bendazzoli GL, Cimiraglia R, Emerson A, Evangelisti S, Maynau D, Sanchez-Marin J, Szalay PG. FORTRAN interface for code interoperability in quantum chemistry: the Q5Cost library. Journal of Chemical Information and Modeling. 47: 1271-7. PMID 17492830 DOI: 10.1021/Ci7000567 |
0.661 |
|
| 2007 |
Angeli C, Bendazzoli GL, Borini S, Cimiraglia R, Emerson A, Evangelisti S, Maynau D, Monari A, Rossi E, Sanchez-Marin J, Szalay PG, Tajti A. The problem of interoperability: A common data format for quantum chemistry codes International Journal of Quantum Chemistry. 107: 2082-2091. DOI: 10.1002/Qua.21387 |
0.658 |
|
| 2006 |
Bories B, Evangelisti S, Maynau D, Leininger T. Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems Theoretical Chemistry Accounts. 116: 462-471. DOI: 10.1007/S00214-006-0082-8 |
0.654 |
|
| 2006 |
Pitarch‐Ruiz J, Calzado CJ, Evangelisti S, Maynau D. Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states International Journal of Quantum Chemistry. 106: 609-622. DOI: 10.1002/Qua.20798 |
0.419 |
|
| 2005 |
Pitarch-Ruiz J, Evangelisti S, Maynau D. Does a Sodium Atom Bind to C60? Journal of Chemical Theory and Computation. 1: 1079-82. PMID 26631651 DOI: 10.1021/Ct050035V |
0.366 |
|
| 2005 |
Junquera-Hernández JM, Pitarch-Ruiz J, Sánchez-Marín J, Evangelisti S, Maynau D. Multistate active spaces from local CAS-SCF molecular orbitals: the photodissociation of HFCO as an example. Journal of Computational Chemistry. 26: 1254-62. PMID 15965970 DOI: 10.1002/Jcc.20262 |
0.411 |
|
| 2005 |
Borini S, Maynau D, Evangelisti S. A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach. Journal of Computational Chemistry. 26: 1042-51. PMID 15898110 DOI: 10.1002/Jcc.20236 |
0.412 |
|
| 2005 |
Pitarch‐Ruiz J, Evangelisti S, Maynau D. Local orbitals for the study of the π→π* excitation in polyenes International Journal of Quantum Chemistry. 101: 325-333. DOI: 10.1002/Qua.20217 |
0.416 |
|
| 2004 |
Junquera-Hernández JM, Sánchez-Marín J, Bendazzoli GL, Evangelisti S. Full configuration interaction calculation of singlet excited states of Be3. The Journal of Chemical Physics. 121: 7103-9. PMID 15473776 DOI: 10.1063/1.1792152 |
0.604 |
|
| 2004 |
Junquera-Hernández JM, Sánchez-Marín J, Bendazzoli GL, Evangelisti S. Full configuration interaction calculation of Be3. The Journal of Chemical Physics. 120: 8405-11. PMID 15267764 DOI: 10.1063/1.1695328 |
0.592 |
|
| 2004 |
Bendazzoli GL, Evangelisti S. The Hückel Model of Polyacetylene Revisited: Asymptotic Analysis of Peierls Instability Advances in Quantum Chemistry. 47: 347-368. DOI: 10.1016/S0065-3276(04)47020-8 |
0.602 |
|
| 2004 |
Pitarch-Ruiz J, Evangelisti S, Maynau D. Ab initio study of the C60+Na system Journal of Molecular Structure-Theochem. 681: 203-207. DOI: 10.1016/J.Theochem.2004.05.021 |
0.38 |
|
| 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 |
0.663 |
|
| 2004 |
Ruiz JP, Evangelisti S, Maynau D. Local orbitals for excited states Future Generation Computer Systems. 20: 821-828. DOI: 10.1016/J.Future.2003.11.021 |
0.389 |
|
| 2004 |
Bories B, Evangelisti S, Leininger T, Maynau D. Locality of the reduced-density-matrices: a numerical study Chemical Physics Letters. 385: 225-230. DOI: 10.1016/J.Cplett.2003.12.069 |
0.657 |
|
| 2004 |
Pitarch-Ruiz J, Evangelisti S, Maynau D. Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones International Journal of Quantum Chemistry. 97: 688-699. DOI: 10.1002/Qua.10766 |
0.421 |
|
| 2004 |
Evangelisti S. Possibility of a pressure‐induced 2N2 → N4 reaction International Journal of Quantum Chemistry. 96: 598-606. DOI: 10.1002/Qua.10746 |
0.307 |
|
| 2003 |
Angeli C, Calzado CJ, Cimiraglia R, Evangelisti S, Guihéry N, Malrieu JP, Maynau D. Localized Orbitals in a Multi-Reference Context Journal of Computational Methods in Sciences and Engineering. 3: 1-5. DOI: 10.3233/Jcm-2003-3102 |
0.332 |
|
| 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 |
0.387 |
|
| 2003 |
Calzado CJ, Evangelisti S, Maynau D. Multi-reference configuration interaction using localized orbitals: a test study on HN Journal of Molecular Structure-Theochem. 621: 51-58. DOI: 10.1016/S0166-1280(02)00533-X |
0.405 |
|
| 2003 |
Evangelisti S, Leininger T. Ionic nitrogen clusters Journal of Molecular Structure: Theochem. 621: 43-50. DOI: 10.1016/S0166-1280(02)00532-8 |
0.587 |
|
| 2003 |
Pitarch-Ruiz J, Evangelisti S, Maynau D. Localized molecular orbitals for excited states n→π * (CO) excitation Chemical Physics Letters. 372: 22-27. DOI: 10.1016/S0009-2614(03)00334-8 |
0.42 |
|
| 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 |
0.646 |
|
| 2003 |
Suaud N, Pastor G, Evangelisti S, Maynau D. Electronic description using both localized and delocalized orbitals: application to a transition metal system Chemical Physics Letters. 378: 503-508. DOI: 10.1016/J.Cplett.2003.07.011 |
0.403 |
|
| 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 |
0.658 |
|
| 2001 |
Guihéry N, Malrieu JP, Evangelisti S, Maynau D. Correlated description of multiple bonds using localized active orbitals Chemical Physics Letters. 349: 555-561. DOI: 10.1016/S0009-2614(01)01137-X |
0.39 |
|
| 2000 |
Gagliardi L, Evangelisti S, Barone V, Roos BO. On the dissociation of N6 into 3 N2 molecules Chemical Physics Letters. 320: 518-522. DOI: 10.1016/S0009-2614(00)00281-5 |
0.326 |
|
| 2000 |
Gagliardi L, Evangelisti S, Bernhardsson A, Lindh R, Roos BO. Dissociation Reaction of N8 Azapentalene to 4N2: A Theoretical Study International Journal of Quantum Chemistry. 77: 311-315. DOI: 10.1002/(Sici)1097-461X(2000)77:1<311::Aid-Qua29>3.0.Co;2-L |
0.325 |
|
| 1999 |
Bendazzoli GL, Evangelisti S, Fano G, Ortolani F, Ziosi L. Density matrix renormalization group study of dimerization of the Pariser–Parr–Pople model of polyacetilene The Journal of Chemical Physics. 110: 1277-1282. DOI: 10.1063/1.478170 |
0.604 |
|
| 1998 |
Amor NB, Maynau D, Sánchez-Marı́n J, Nebot-Gil I, Evangelisti S. Size-consistent self-consistent configuration interaction from a complete active space: Excited states Journal of Chemical Physics. 109: 8275-8282. DOI: 10.1063/1.477489 |
0.33 |
|
| 1994 |
Evangelisti S, Bendazzoli GL, Gagliardi L. Full configuration interaction calculations on Be2 Chemical Physics. 185: 47-56. DOI: 10.1016/0301-0104(94)00103-0 |
0.603 |
|
| 1987 |
Bendazzoli GL, Evangelisti S, Palmieri P. Application of CI expansion techniques to the computation of two-photon absorptivities Il Nuovo Cimento D. 9: 45-54. DOI: 10.1007/Bf02453273 |
0.544 |
|
| 1987 |
Bendazzoli GL, Evangelisti S, Palmieri P. Some iterative techniques for large CI matrices. II. Singular systems of linear equations International Journal of Quantum Chemistry. 31: 673-684. DOI: 10.1002/Qua.560310412 |
0.561 |
|
| 1987 |
Bendazzoli GL, Evangelisti S, Palmieri P. Some iterative techniques for largeCI matrices. I. Excited eigenvalues International Journal of Quantum Chemistry. 31: 663-672. DOI: 10.1002/Qua.560310411 |
0.573 |
|
| 1986 |
Bendazzoli GL, Evangelisti S, Palmieri P, Rettrup S. A configuration interaction (Cl) procedure for the evaluation of two-photon electronic transition probabilities. Program implementation with application to A1g→B2u transition of benzene The Journal of Chemical Physics. 85: 2105-2111. DOI: 10.1063/1.451155 |
0.588 |
|
| 1982 |
Bendazzoli GL, Evangelisti S, Fano G. The higher-order fast CI Il Nuovo Cimento D. 1: 21-27. DOI: 10.1007/Bf02450181 |
0.518 |
|
| 1980 |
Bendazzoli GL, Evangelisti S, Fano G, Ortolani F. A variational method for second-order properties in atoms and molecules Il Nuovo Cimento B Series 11. 55: 283-290. DOI: 10.1007/Bf02739162 |
0.61 |
|
| 1980 |
Bendazzoli GL, Palmieri P, Evangelisti S, Ortolani F. The optical activity of tetrahydroquinoline in the random-phase approximation. The importance of the correlation energy contributions to the optical activity Ii Nuovo Cimento B Series 11. 60: 106-112. DOI: 10.1007/Bf02723072 |
0.594 |
|
| 1980 |
Bendazzoli GL, Evangelisti S, Ortolani F. Padé algorithm for the computation of static and dynamic second-order properties by large-scaleCIexpansion International Journal of Quantum Chemistry. 18: 1393-1404. DOI: 10.1002/Qua.560180605 |
0.572 |
|
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