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Construction of strongly orthogonal geminals and group functions with general spinorbitals
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The Journal of Chemical Physics
J. Chem. Phys. 163, 034113 (2025)
Published: July 2025
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Parameterized attenuated exchange for generalized TDHF@vW applications
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The Journal of Chemical Physics
J. Chem. Phys. 163, 034102 (2025)
Published: July 2025
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Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets
Available to PurchasePaul Anton Albrecht, Chiara Morassut, Emanuele Coccia, Tillmann Klamroth, Peter Saalfrank, Eleonora Luppi
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024135 (2025)
Published: July 2025
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The energy denominator effect in lambda-doubling
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024313 (2025)
Published: July 2025
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How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective
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The Journal of Chemical Physics
J. Chem. Phys. 163, 024314 (2025)
Published: July 2025
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UV photodissociation of oxygen dimer cation O4+ studied by an ion imaging technique and theoretical calculations
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The Journal of Chemical Physics
J. Chem. Phys. 163, 024301 (2025)
Published: July 2025
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Journal Articles
Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules
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The Journal of Chemical Physics
J. Chem. Phys. 162, 244301 (2025)
Published: June 2025
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Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224111 (2025)
Published: June 2025
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Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection
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The Journal of Chemical Physics
J. Chem. Phys. 162, 214306 (2025)
Published: June 2025
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Noncollinear generalization of nonlocal pure exchange–correlation functionals
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The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
Published: June 2025
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Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194903 (2025)
Published: May 2025
Journal Articles
Manuel Algarra, Stephane Labat, José Enrique Rodríguez-Borges, María Soledad Pino-González, Jean Marc Sotiropoulos, Juan Soto
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194303 (2025)
Published: May 2025
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Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194301 (2025)
Published: May 2025
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The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194103 (2025)
Published: May 2025
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Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 184110 (2025)
Published: May 2025
Journal Articles
An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164111 (2025)
Published: April 2025
Journal Articles
Journal Articles
Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
Published: April 2025
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