Jean‐paul Malrieu
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Chemistry
Jean‐paul Malrieu's Degrees
- PhD Theoretical Chemistry Federal University of Toulouse Midi-Pyrénées
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(Suggest an Edit or Addition)Jean‐paul Malrieu's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Introduction of n-electron valence states for multireference perturbation theory (2001) (1126)
- Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions (1973) (977)
- n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants (2002) (737)
- N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant (2001) (461)
- Convergence of an improved CIPSI algorithm (1983) (340)
- Specific CI calculation of energy differences: Transition energies and bond energies (1993) (333)
- Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling (1997) (322)
- Intermediate Hamiltonians as a new class of effective Hamiltonians (1985) (320)
- Commentationes Localized Bond Orbitals and the Correlation Problem I. The Perturbation Calculation of the Ground State Energy (1969) (299)
- Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians. (2014) (271)
- Nonclassical distortions at multiple bonds (1987) (246)
- Localization and Delocalization in Quantum Chemistry (1975) (228)
- Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling (2002) (226)
- Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer (1981) (184)
- Localized bond orbitals and the correlation problem (1969) (178)
- Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations (2002) (172)
- Localized bond orbitals and the correlation problem (1969) (169)
- Trans-bending at double bonds. Occurrence and extent (1989) (155)
- Structure and stability of Xe+n clusters (1988) (152)
- Size-consistent self-consistent truncated or selected configuration interaction (1993) (131)
- Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory (1995) (120)
- Perturbative ab initio calculations of intermolecular energies. I. Method (1974) (110)
- Inclusion of core‐valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms (1982) (109)
- The Use of Perturbation Methods for the Study of the Effects of Configuration Interaction: I. Choice of the Zeroth-Order Hamiltonian (1967) (108)
- Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy (2002) (99)
- Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited. (2009) (99)
- An iterative difference-dedicated configuration interaction. Proposal and test studies (1995) (96)
- Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposal (1985) (95)
- Localized bond orbitals and the correlation problem (1969) (91)
- Localized bond orbitals and the correlation problem (1969) (91)
- A nonempirical Heisenberg Hamiltonian for the study of conjugated hydrocarbons. Ground-state conformational studies (1984) (86)
- Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties (1995) (84)
- Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]. (2006) (82)
- Local character of magnetic coupling in ionic solids (1999) (79)
- AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8 (1981) (79)
- Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. (2019) (78)
- New approach to the state-specific multireference coupled-cluster formalism (2000) (74)
- Inclusion of core-valence correlation effects in pseudopotential calculations. II. K2 and KH lowest Σ+ potential curves from valence-correlated wavefunctions (1983) (73)
- State‐specific coupled cluster‐type dressing of multireference singles and doubles configuration interaction matrix (1996) (72)
- Excited-state properties of linear polyenes studied through a nonempirical Heisenberg Hamiltonian (1984) (72)
- Multireference self‐consistent size‐consistent singles and doubles configuration interaction for ground and excited states (1994) (71)
- Metal-ligand delocalization in magnetic orbitals of binuclear complexes (2002) (70)
- Non-empirical pseudopotentials for molecular calculations: II. Basis set extension and correlation effects on the X2 molecules (X=F, Cl, Br, I) (1977) (70)
- A VALENCE BOND EFFECTIVE HAMILTONIAN FOR NEUTRAL STATES OF Π SYSTEMS. 1. METHOD (1982) (70)
- The use of effective Hamiltonians for the treatment of avoided crossings. II. Nearly diabatic potential curves (1984) (69)
- Comparison between experimentally and theoretically determined potential curves of the Ar2* lowest states (1981) (69)
- Accurate ab initio determination of magnetic interactions and hopping integrals in La2−xSrxCuO4 systems (2000) (68)
- Role of the coordination of the azido bridge in the magnetic coupling of copper(II) binuclear complexes. (2003) (67)
- Unusual bonding in trans-bent digermene (1982) (66)
- Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters (2000) (65)
- A recipe for geometry optimization of diradicalar singlet states from broken-symmetry calculations. (2012) (60)
- Bond electron pair: Its relevance and analysis from the quantum chemistry point of view (2007) (59)
- Metal-metal bond length variability in Co(3)(dipyridylamide)(4)Cl(2): bond-stretch isomerism, crystal field effects, or spin transition process? A DFT study. (2001) (59)
- Theoretical study of the lowest potential curves of NaK (1983) (59)
- Four self-consistent dressing to achieve size-consistency of singles and doubles configuration interaction (1992) (57)
- Theoretical study of the lowest states of CsH and Cs2 (1983) (56)
- Cancellations Occurring in the Calculation of Transition Energies by a Perturbation Development of Configuration Interaction Matrices (1967) (56)
- Trans bending at double bonds. Scrutiny of various rationales through valence-bond analysis (1990) (56)
- Delocalized and localized pictures of excited and ionized states (1975) (55)
- Fully localized bond orbitals and the correlation problem (1968) (54)
- Looking at chemistry as a spin ordering problem (1983) (53)
- Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site (2002) (49)
- Theoretical study of an unusual reactive collision Cs(7p)+H2→CsH+H. Diabatic approach of the collinear collision potential energy surfaces (1986) (47)
- Direct determination of effective Hamiltonians by wave-operator methods. II. Application to effective-spin interactions inπ-electron systems (1983) (46)
- Magnetic model for alkali and noble metals: From diatoms to the solid state (1984) (45)
- The effect of electronic correlation on molecular wavefunctions (1986) (44)
- On the Relative Merits of Non-Orthogonal and Orthogonal Valence Bond Methods Illustrated on the Hydrogen Molecule (2008) (44)
- Theoretical design of high-spin polycyclic hydrocarbons. (2010) (42)
- Four-spin cyclic exchange in spin ladder cuprates (2003) (42)
- Self‐consistent intermediate Hamiltonians : A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing (1995) (42)
- A VALENCE BOND EFFECTIVE HAMILTONIAN FOR THE NEUTRAL STATES OF Π SYSTEMS. 2. RESULTS (1982) (42)
- Perturbative ab initio calculations of intermolecular energies. II. The He...He problem (1974) (41)
- A convenient decontraction procedure of internally contracted state-specific multireference algorithms. (2006) (41)
- The electronic spectra of benzene and its conjugated isomers: A full perturbative CI approach (1976) (40)
- Decisive role of π conjugation in the central bond length shortening of butadiene (1980) (39)
- Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations. (2015) (39)
- Multireference self-consistent size-consistent configuration interaction method. A few applications to ground and excited states (1995) (38)
- On a mixed Møller-Plesset Epstein-Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction (2000) (37)
- The use of perturbation methods for the study of the effects of configuration interaction (1967) (37)
- Effective Hamiltonians and Pseudo‐Operators as Tools for Rigorous Modelling (2007) (36)
- Multi-partitioning Møller-Plesset perturbation theory. A state-selective formulation (1996) (36)
- A crossed-beam experimental study of the Cs(7p) + H2 → CsH + H reaction: From the fifth to the first potential surface without energy loss (1984) (36)
- Kekulé versus Lewis: when aromaticity prevents electron pairing and imposes polyradical character. (2015) (36)
- A Strategy to Determine Appropriate Active Orbitals and Accurate Magnetic Couplings in Organic Magnetic Systems. (2012) (35)
- Direct determination of localized Hartree–Fock orbitals as a step toward N scaling procedures (1997) (33)
- Origins of the poor convergence of many-body perturbation theory expansions from unrestricted Hartree--Fock zeroth-order descriptions (1988) (33)
- Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides (1999) (32)
- Extent of charge separation in suddenly polarized twisted excited states of linear polyenes (1977) (32)
- Theoretical study of the electronic states of calcium and calcium hydride (1983) (32)
- Spin-adapted multipartitioning perturbation theory (1997) (32)
- Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians (2014) (31)
- The use of local orbitals in multireference calculations (2003) (31)
- Possible artifacts occurring in the calculation of intermolecular energies from delocalized pictures (1979) (30)
- Silabutadienes and their silylene isomers. An ab initio study (1981) (29)
- QUANTUM CHEMICAL STUDIES OF CHARGE-TRANSFER COMPLEXES OF INDOLES. (1965) (29)
- ON THE ORIGIN OF SIZE INCONSISTENCY OF THE SECOND-ORDER STATE-SPECIFIC EFFECTIVE HAMILTONIAN METHOD (1996) (29)
- Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian (1996) (28)
- Perturbatively selected CI as an optimal source for externally corrected CCSD (1999) (28)
- Discontinuity of valence CASSCF wave functions around weakly avoided crossing between valence configurations (1990) (28)
- Observable-dedicated molecular orbitals. I. Method and illustrations (1991) (28)
- Theoretical calculation of the excited states of the Ar2 dimer (1978) (28)
- Direct selected configuration interaction using a hole-particle formalism (1992) (28)
- On the size consistence of a few approximate multireference CI schemes (1982) (28)
- Treatment of core-valence correlation effects through difference-dedicated configuration interaction: Application to the lowest electronic states of K, Rb, KH, RbH, and K2 (1998) (27)
- Perturbation calculation of transition moments. Application to H2 and MgO (1974) (27)
- The double exchange mechanism revisited: An ab initio study of the [Ni2(napy)4Br2]+ complex (2003) (27)
- Real-space renormalization group with effective interactions (2001) (26)
- Origin and evaluation of the four-spin operators in magnetic lattices (2004) (26)
- Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory (1996) (26)
- Electronic Resonances and Gap Stabilization of Higher Acenes on a Gold Surface. (2018) (25)
- A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves. (2017) (25)
- Theoretical exploration of the photochemical rearrangement of oxaziridines (1979) (25)
- Elementary presentation of self‐consistent intermediate Hamiltonians and proposal of two totally dressed singles and doubles configuration interaction methods (1994) (25)
- Toward a variational treatment of the magnetic coupling between centers with elevated spin moments (2005) (25)
- A nearly diabatic description of SN2 reactions: The collinear H3− model (1988) (25)
- Applicability of size-consistent self-consistent configuration interaction to excited states (1996) (25)
- Spectroscopy and photochemistry of conjugated nonprotonated Schiff bases: application of an ab initio derived Heisenberg effective Hamiltonian (1985) (25)
- Excitation Energy Dedicated Molecular Orbitals. Method and Applications to Magnetic Systems (2000) (25)
- Size dependence of delocalized treatments of the correlation problem (1979) (24)
- Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach. (2012) (24)
- A valence bond effective Hamiltonian for neutral states of .pi. systems. 1. Method (1982) (24)
- Trends in electron-deficient bridges (1991) (24)
- Extending the active space in multireference configuration interaction calculations of magnetic coupling constants (2010) (23)
- Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations. (2013) (23)
- Direct determination of the effective electronic coupling in electron-transfer problems (1993) (23)
- Length dependence of excitation energies in linear polyenes: Localized and delocalized descriptions (1976) (23)
- Correlated description of multiple bonds using localized active orbitals (2001) (23)
- Theoretical calculation of the valence excited states of the AlH molecule (1977) (23)
- On the quasidiabatic character of average natural orbitals (1997) (23)
- ON THE PERTURBATIVE ESTIMATES OF THE CORRELATION ENERGY FROM LOCALIZED ORBITALS IN PERIODIC SYSTEMS (1998) (22)
- Use of perturbation methods for the study of configuration interaction effects (1967) (22)
- A valence bond effective Hamiltonian for the neutral states of .pi. systems. 2. Results (1982) (22)
- Neutral versus ionic excited states of conjugated systems; their role in photoisomerizations (1984) (22)
- Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets. (2017) (22)
- Improving the convergence of the many‐body perturbation expansion through a convenient summation of exclusion principle violating diagrams (1987) (22)
- Is it possible to determine rigorous magnetic Hamiltonians in spin s = 1 systems from density functional theory calculations? (2008) (21)
- The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations (1990) (21)
- The discontinuities of state-average MCSCF potential surfaces (1994) (21)
- Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism. (2011) (20)
- Use of perturbation methods for the study of configuration interaction effects (1970) (20)
- First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors. (2006) (20)
- Cl investigations on the AlN molecule (1979) (20)
- Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n(n ≤ 5) (1986) (20)
- Implementation of renormalized excitonic method at ab initio level (2012) (20)
- Research of valence character HCl− states through nearly diabatic CI calculations (1988) (18)
- Ab initio calculations of intermolecular potentials (1980) (18)
- Designing magnetic organic lattices from high-spin polycyclic units. (2011) (18)
- Interaction of s2 pairs in Be2 and C2: The UHF instability, symptom of an atomic promotion (1990) (18)
- From carbene and phosphine to ylide. A symmetry-breaking allowed pathway (1979) (18)
- The zwitterionic singlet excited state of ethylene as a singlet methylene dimer (1980) (18)
- Further investigations about the zwitterionic excited states of twisted conjugated molecules (1979) (17)
- Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view (2013) (17)
- Qualitative Views on the Polyradical Character of Long Acenes. (2018) (17)
- Orbital and excitonic descriptions of molecular excited and ionized states (1973) (17)
- Photochemical cis-trans isomerization of s-trans-1,3-pentadiene. A theoretical study (1977) (17)
- Valence-bond reading of a correlated wave function. Bonding in diborane reappraised (1991) (17)
- Analysis of electrocyclic reactions using localized orbitals (1972) (17)
- Comments about the representation of Rydberg and ionic excited states and their photochemistry (1981) (17)
- Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting. (2020) (17)
- Size-consistent selected configuration interaction calculations. A few tests of efficiency (1993) (17)
- Singly occupied MOs in mono- and diradical conjugated hydrocarbons: comparison between variational single-reference, π-fully correlated and Hückel descriptions. (2014) (17)
- Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals (1998) (17)
- Possible use of DFT approaches for the determination of double exchange interactions (2010) (17)
- The PCILO Method (1977) (16)
- General strategy for the ab initio calculation of exchange coupling in polynuclear complexes (1994) (16)
- Double perturbation calculations of spin-spin coupling constants using localized orbitals: I. Theoretical development (1972) (16)
- Metallic vs chemical bonding: A valence bond analysis of small Lin clusters wave functions (1988) (16)
- A self-consistent, non-divergent evaluation of second-order correlation energies (1993) (16)
- Can a Topological Approach Predict Spin-Symmetry Breaking in Conjugated Hydrocarbons? (2016) (16)
- Renormalized excitonic method in terms of block excitations : Application to spin lattices (2004) (16)
- Second‐order intermediate Hamiltonian method: Pilot applications to vertical excitations in π‐electron systems (1995) (15)
- Size-consistent multireference configuration interaction method through the dressing of the norm of determinants (2003) (15)
- Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. PART B The March of Simulation, for Better or Worse. (2020) (15)
- Localized ab inito analysis of an electrocyclic reaction (1974) (15)
- Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states. (2008) (15)
- SN2 reactions as two-state problems: diabatic MO-CI calculations on lithium (Li3-, Li2H-) and chlorine (Cl3-, ClCH3Cl-) (1991) (15)
- CI calculations concerning the styrene cis-trans photoisomerization (1981) (15)
- Foundation of Heisenberg Hamiltonians for systems with several active electrons per centre : acetylene and polyines (1986) (15)
- A new method for the calculation of dispersion energies. Application of alkali-rare-gas interactions (1985) (14)
- The chemical roots of the matching polynomial. (2010) (14)
- Unexpected CASSCF bistability phenomenon (1997) (14)
- Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems. (2010) (14)
- Quantum chemistry and its unachieved missions (1998) (14)
- What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix (2006) (14)
- VERTICAL SPECTRUM OF ETHENE : UNCONTRACTED VERSUS CONTRACTED CORRELATION METHODS AND THE ROLE OF THE ADAPTED MOLECULAR ORBITALS (1998) (14)
- Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene. (2008) (14)
- General Second‐Order Perturbation Treatment of σ Spin Densities in Planar, Conjugated π Radicals (1967) (14)
- Influence of σ systems on the ππ* transition energies: A simple application to the series of linear polyenes (1968) (13)
- PCILO method for excited states (1973) (13)
- A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates (2007) (13)
- Efficiency of a controlled use of Davidson's correction for the calculation of excitation energies: vertical spectrum of trans-butadiene (2002) (13)
- Diradicalar or ionic twisted excited states in the singlet cis-trans isomerization of polyenes? (1982) (13)
- Calculation of small transition energies from a dressed configuration interaction (1997) (13)
- Eigenvalue problem formulation of coupled-cluster expansions through intermediate Hamiltonians (1995) (13)
- Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems (2000) (12)
- Improved non-valence virtual orbitals for CI calculations (1990) (12)
- A Simple Approximate Perturbation Approach to Quasi-degenerate Systems (2006) (12)
- Researches in the indole series. XX. Quantum mechanical calculations and charge-transfer complexes of substituted indoles. (1968) (12)
- Theoretical studies of the phase transition in the anisotropic two-dimensional square spin lattice (2004) (12)
- Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? (2008) (12)
- Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. III Dynamical Correlation Effects (1970) (12)
- Direct evaluation of cyclic contributions to the pi energy of conjugated hydrocarbons from strongly localized zero-order pictures. (2008) (12)
- Preliminary Investigations About the Cs (1983) (12)
- Multireference self‐consistent size‐extensive state‐selective configuration interaction (1996) (12)
- Contribution of dynamical polarization to the binding energies of covalent bonds (1993) (12)
- Alternative Multi–reference State–specific Coupled Cluster Wave Functions (2002) (11)
- APPROXIMATE SIZE-CONSISTENT TREATMENTS OF HEISENBERG HAMILTONIANS FOR LARGE SYSTEMS (1996) (11)
- Styrene cis—trans photoisomerisation treated through a Heisenberg non-empirical hamiltonian (1983) (11)
- Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. (2017) (11)
- CI (CIPSI) calculations of the vertical ionization and excitation energies of the formamide molecule (1978) (11)
- Instability versus bistability in electron-transfer problems: the conflict between electronic or nuclear relaxation and electronic delocalization (1992) (11)
- Simulation vs Understanding A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience. (2020) (11)
- Empirical and Theoretical Partitions of the Molecular Energy into Local Contributions: Additive Systematic and Conformational Problems (1975) (11)
- A regionally contracted multireference configuration interaction method: general theory and results of an incremental version. (2011) (11)
- Bond alternation of polyacetylene as a spin-Peierls distortion (1996) (10)
- Communication: A dramatic transition from nonferromagnet to ferromagnet in finite fused-azulene chain. (2011) (10)
- Diabatic research of resonant states in MO-CI calculations of negative ions (1987) (10)
- Size-consistent self-consistent combination of selected CI and perturbation theory (1994) (10)
- Extension of the PCILO-method to the localized free radicals (1971) (10)
- Ability of a coupled electron pair approximation to treat single bond breakings (2010) (10)
- Adding the linked contributions of Triples and Quadruples to a size-consistent Singles and Doubles CI (1993) (10)
- Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings (2007) (10)
- Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples. (2010) (10)
- Effective valence bond hamiltonian for the cations of conjugated hydrocarbons (1984) (10)
- Proposal of multi-root multi-reference coupled cluster formalisms (2013) (9)
- A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism. (2016) (9)
- Valence bond formulation of Hartree-Fock instability conditions for simple and multiple bonds (1989) (9)
- A local approach to delocalized electronic systems: semilocal evaluation of the cohesive energies of tight-binding Hamiltonians. (2004) (9)
- Localized orbitals in nonmetallic ring systems (1998) (9)
- Generalization of Heisenberg Hamiltonians to non half-filled bands: a magneto-angular effective Hamiltonian for boron clusters (1987) (9)
- Bistability in molecular donor—acceptor complexes (1994) (9)
- Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3. (2018) (9)
- Phase transitions in the Shastry-Sutherland lattice (2004) (9)
- Theoretical Ab-Initio Approach of Exchange Coupling in Weakly Interacting Dimers (1985) (8)
- Towards Magnetic Carbo-meric Molecular Materials. (2016) (8)
- Intramolecular xh⋯π hydrogen bonds. a quantum study of the conformation of ortho-ethylenic phenols and anilines (1978) (8)
- Natural molecular orbitals: limits of a Lowdin's conjecture (2017) (8)
- Inclusion of dynamical polarization effects is sufficient to obtain reliable energies and structures of He+n clusters (1990) (8)
- A theoretical study of internal rearrangements and open channels for fission and mass exchanges in Xen+ clusters (1988) (8)
- Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals. (2016) (7)
- The full-CI energy of the NH3 molecule in a DZP basis set (1994) (7)
- In search of a rational dressing of intermediate effective Hamiltonians. (2015) (7)
- Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. II. σπ Correlation Effects in the Minimal Basis Set (1970) (7)
- On the spin gaps of conjugated hydrocarbon polymers. (2007) (7)
- Local orbitals for quasi-degenerate systems (2004) (7)
- Efficiency of a Multi-Reference Coupled Cluster method (2015) (7)
- A general bridge between configuration interaction and coupled-cluster methods: a multistate solution (1996) (7)
- Geometries of excited states of small polyenes (1974) (6)
- Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes (2017) (6)
- Relative importance of local and collective effects in the distortivity of one-dimensional chains. (2004) (6)
- Extension of a nonempirical Heisenberg Hamiltonian to heteroatomic conjugated systems: imines (1985) (6)
- Parity law of the singlet-triplet gap in graphitic ribbons (2006) (6)
- Study of infinite polyacetylene from a Heisenberg Hamiltonian: dimerization and lowest excitation energies (1998) (6)
- Consistent spin decontamination of broken-symmetry calculations of diradicals. (2020) (6)
- A numerical test on the size consistency of some multireference configuration interaction approaches (1992) (6)
- APPROXIMATION OF AN INFINITE PERIODIC SYSTEM BY A SELF-CONSISTENT EMBEDDING OF A FINITE CLUSTER : THE DRESSED-CLUSTER METHOD (1999) (6)
- A local contracted treatment of single and double excitations. (2008) (6)
- The Møller–Plesset perturbation revisited: origin of high-order divergences (2013) (6)
- A CI non-empirical pseudopotential calculation of the vertical valence excited states of the iodine molecule (1977) (5)
- Theoretical study of the AsN spectrum (1985) (5)
- Orbital optimization: Density matrix-based procedure versus energy minimization (2003) (5)
- Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices (1998) (5)
- The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function. (2016) (5)
- From quinoidal to diradical structure in substituted n-para-xylylene (n = 1, 2, 3) molecules. A Heisenberg Hamiltonian study (1996) (5)
- The Magnetic Description of Conjugated Hydrocarbons (1990) (5)
- Exploiting the flexibility of intermediate effective Hamiltonians (2009) (5)
- Totally dressed SDCI calculations: An application to HF and F2 (1995) (5)
- Approximate solutions of Heisenberg Hamiltonians (1987) (5)
- General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes (1982) (5)
- Molecular deformation and vibrational structure of the first U.V. band in linear polyenes (1967) (5)
- In Search of Organic Compounds Presenting a Double Exchange Phenomenon. (2013) (4)
- Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations. (2020) (4)
- An attempt to approach the solutions of the N-electron CNDO hamiltonian for conformational studies of conjugated systems (1977) (4)
- ELECTRONIC PROPERTIES AND PHOTOCHEMICAL MONOMOLECULAR REACTIONS IN ORGANIC CONJUGATED COMPOUNDS: PHOTOCYCLIZATIONS, PHOTOISOMERIZATIONS AND PHOTOCHEMICAL REARRANGEMENTS—II (1966) (4)
- Magnetic Properties of Conjugated Hydrocarbons from Topological Hamiltonians (2016) (4)
- Approaching periodic systems by a self-consistent embedding of a finite cluster (1998) (4)
- A bottom-up valence bond derivation of excitation energies in 1D-like delocalized systems. (2012) (4)
- Correlation energies obtained from symmetry-adapted versus symmetry-broken Hartree-Fock solutions in a model delocalized one-dimensional system (1999) (4)
- SOME QUALITATIVE DIFFERENCES BETWEEN GROUND AND EXCITED STATES (1968) (3)
- LOCALIZED AB INITIO ANALYSIS OF AN ELECTROCYCLIC REACTION (1974) (3)
- Localization and Local Phenomena in Molecular Excited and Ionized Stationary States (1976) (3)
- When a single hole aligns several spins: double exchange in organic systems. (2014) (3)
- Spreading out spin density in polyphenalenyl radicals. (2017) (3)
- High orders corrections to the Van der, Waals–London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set (1971) (3)
- Quantum Chemistry in Front of Symmetry-Breakings (1996) (3)
- Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience (2020) (3)
- A statistical multireference state-specific dressing of configuration interaction matrices: application to Heisenberg Hamiltonians (1998) (2)
- The hierarchy of VB determinants and how to exploit it through magnetic hamiltonians (1990) (2)
- Model calculations of singly and doubly charged clusters of (S2) metals (1987) (2)
- The transferability of effective exchange integrals in the non-empirical effective valence bond Hamiltonian: A minimal basis study of Hn systems (1991) (2)
- Self-consistent perturbative evaluation of ground-state energies: Application to cohesive energies of spin lattices (2004) (2)
- Evaluation of the aromatic contribution to the energy of periodic lattices (2006) (2)
- Difficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings. (2022) (2)
- Corrigendum: Kekulé versus Lewis: When Aromaticity Prevents Electron Pairing and Imposes Polyradical Character. (2015) (2)
- High orders corrections to the Van der Waals–London forces. II. Interaction of two molecules with isotropic polarizabilities (1971) (2)
- Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects (2017) (2)
- Spin polarization as an electronic cooperative effect. (2020) (2)
- Bonding in C (1995) (2)
- The Degree of Delocalization and its Relation with the Ground State Energy. The Problem of Aromaticity (1975) (2)
- On the possible ferromagnetism of a linear chain of boron atoms (1987) (2)
- From highly delocalized to strongly correlated domains through a unique MO into VB exponential transformation (1989) (2)
- A multi-reference coupled cluster formalism for the study of the lowest eigenstates of Hubbard Hamiltonians (2000) (1)
- Neutral eigenstates of extended systems: Resonance of neutral VB structures or perturbation of (neel states) spin waves? (1988) (1)
- Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting (2020) (1)
- Comment on “Role of π Inner‐Shell Spin Densities on σ Spin Densities” (1968) (1)
- The Localized Interpretation of the Observables of the Ground State (1975) (1)
- Understanding the impact of correlation on bond length alternation in polyenes (2021) (1)
- Multi–Reference Self–Consistent Size–Extensive Configuration Interaction (CI) - A Bridge Between The Coupled-Cluster Method And The CI Method (1997) (1)
- Complementary views on the homopolar double‐bond structure (2010) (1)
- Approaches to Dealing with High‐Sized Polynuclear Systems with ab initio Methods (2008) (1)
- Single reference Coupled Cluster treatment of nearly degenerate problems: Cohesive energy of antiferromagnetic lattices of spin 1 centers (2012) (1)
- Discussion of Daudel Contribution (1975) (1)
- Near-stability of the transition energies calculated from the (1976) (1)
- Origin of the conical intersection between the singlet ionic excited surfaces of twisted ethylene (1985) (1)
- The instantaneous image effect: A novel contribution to the mechanism of heterogeneous catalysis (1991) (1)
- Modified coupled cluster amplitudes (1995) (1)
- How does the PCILO Method Take Advantage of Localization (1976) (1)
- Research of Appropriate Treatments of the Various Aspects of the Electron Correlation in Molecules and their Interplay (1995) (1)
- Localized orbitals in a Multi-Reference context (2002) (0)
- CaH* potential curves: a simple theoretical treatment of intershell effects (2017) (0)
- Dilemmas in the Choice of Model Spaces Supporting Magnetic Hamiltonians (1992) (0)
- ELECTRONIC PROPERTIES AND PHOTOCHEMICAL MONOMOLECULAR REACTIONS IN ORGANIC CONJUGATED COMPOUNDS: PHOTOCYCLIZATIONS, PHOTOISOMERIZATIONS AND PHOTOCHEMICAL REARRANGEMENTS—I (1966) (0)
- On the stability and symmetry of three-electron three-centre systems (alkali trimers and allyl radical) (1986) (0)
- Electronic correlation and effective interactions in small alkali clusters (1989) (0)
- Theoretical studies of the phase transition in the anisotropic 2-D square spin lattice (2017) (0)
- From Quantum Chemistry to Solid State Physics (1998) (0)
- Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy? (2012) (0)
- Nonclassical Distortions at Multiple Bonds. (1987) (0)
- Further investigations about the zwitterionic excited states of twisted conjugated molecules (1979) (0)
- About the scientific contribution of (2006) (0)
- Discussion of Constanciel Contribution: The Relationship between Functional Localization and the Operator ‘Number of Particles in a One-Particle Functional Subspace’ (1975) (0)
- Remark on the Theoretical Foundation of the Vectorial Additive Systematics for the Molecular Dipole Moments (1975) (0)
- Quasidegenerate perturbation theory configuration interaction calculations of the core and valence photoelectron spectra of Ne and Ar (2017) (0)
- Erratum: "Spin polarization as an electronic cooperative effect" [J. Chem. Phys. 153, 044118 (2020)]. (2020) (0)
- 24aZ-2 Ab initio electron correlation calculations in infinit periodic systems (2000) (0)
- Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse (2020) (0)
- On the Electronic and Geometrical Structures of Small Atomic Clusters (1987) (0)
- Summary of the Discussion of Professor Bader’s Paper (1975) (0)
- Stability of Small Metallic Clusters : Conceptual and Computational Challenges (1987) (0)
- Introduction of effective interactions in Real Space Renormalization Group techniques (2007) (0)
- O ct 2 00 0 Ab initio determination of an extended Heisenberg Hamiltonian in CuO 2 layers (2000) (0)
- Localized Analysis of the Stereospecificity of Concerted Reactions (1976) (0)
- Conjecture of a parity law regarding the singlet-triplet gap in graphitic ribbons (2006) (0)
- About the Cs* + Collision (1983) (0)
- Introduction to papers dedicated to the 3rd International Symposium on Molecular Materials (MOLMAT) (2009) (0)
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