Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein |
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Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies |
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Basis functions for electronic structure calculations on spheres. |
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Capturing static and dynamic correlation with ΔNO-MP2 and ΔNO-CCSD |
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Chemistry in one dimension |
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Communication: Three-electron coalescence points in two and three dimensions |
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Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states |
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Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies |
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Décomposition de l'intéraction d'échange magnétique par l'approche à brisure de symétrie : théorie et applications |
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Description ab initio des noyaux à double couches ouvertes via une nouvelle méthode de résolution du problème quantique à N corps. |
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Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS. |
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Development of a quantum chemistry method mixing several level of theory : applications to the study of electronic states in macromolecular systems. |
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Développement d'une méthode de chimie quantique mêlant plusieurs niveaux de théorie : applications à l'étude des états électroniques de macromolécules |
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Dynamical correction to the Bethe-Salpeter equation beyond the plasmon-pole approximation |
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Dynamical kernels for optical excitations |
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Electronic transitions, statistics and digital tools for quantum chemistry. |
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Exchange functionals based on finite uniform electron gases. |
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Excited-state Wigner crystals |
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Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster |
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Excited states in ensemble density functional theory : from Hubbard model to exact Hamiltonian with range separation. |
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Exploring new exchange-correlation kernels in the Bethe-Salpeter equation. |
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The extension of the density-based basis-set correction method for calculations of molecular properties |
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Formalisme à N-corps GW environné dans une approche fragment : développements et applications à des systèmes complexes |
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Green Functions and Self-Consistency: Insights From the Spherium Model |
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Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation |
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory. |
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Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies? |
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Iterative stochastic subspace self-consistent field method. |
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Méthodes basées sur les fonctions de Green pour les excitations chargées et neutres |
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Molecular electronic structure in one-dimensional Coulomb systems |
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Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules |
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A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4 |
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Natural occupation numbers in two-electron quantum rings |
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Nodal surfaces and interdimensional degeneracies. |
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Parity-Time Symmetry in Hartree-Fock Theory |
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The performance of CIPSI on the ground state electronic energy of benzene |
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Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies |
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs |
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The Quest for Highly Accurate Excitation Energies: A Computational Perspective |
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Reference Energies for Intramolecular Charge-Transfer Excitations |
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Self-Consistent Strictly Localized Orbitals |
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Spin-Conserved and Spin-Flip Optical Excitations from the Bethe–Salpeter Equation Formalism |
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Theoretical 0–0 Energies with Chemical Accuracy |
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Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain. |
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Thinking outside the box: the uniform electron gas on a hypersphere |
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Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations |
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Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond |
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Transitions électroniques, statistiques et outils numériques pour la chimie quantique |
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Two Electrons on a Hypersphere: A Quasiexactly Solvable Model |
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Uniform electron gases. III. Low-density gases on three-dimensional spheres |
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Unphysical Discontinuities in GW Methods |
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Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems |
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