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Journal Articles
Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets
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Journal:
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214306 (2025)
Published: June 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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194301 (2025)
Published: May 2025
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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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Journal Articles
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Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 114113 (2025)
Published: March 2025
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Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations
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The Journal of Chemical Physics
J. Chem. Phys. 162, 104107 (2025)
Published: March 2025
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Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 094101 (2025)
Published: March 2025
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Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl−, Br−, I−
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 094104 (2025)
Published: March 2025
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Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 044108 (2025)
Published: January 2025
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Hydroxysilylene (HSi–OH) in the gas phase
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 044301 (2025)
Published: January 2025
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Excited electronic states of Na2 and K2: The potential for long-lived “reservoir” states leading to collision induced population inversions
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 044302 (2025)
Published: January 2025
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Multiconfigurational short-range on-top pair-density functional theory
Available to PurchaseFrederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 034104 (2025)
Published: January 2025
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Efficient and scalable wave function compression using corner hierarchical matrices
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 204106 (2024)
Published: November 2024
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Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 174117 (2024)
Published: November 2024
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Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications
Available to PurchaseYuanheng Wang, Diptarka Hait, K. Grace Johnson, O. Jonathan Fajen, Juncheng Harry Zhang, Rubén D. Guerrero, Todd J. Martínez
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 174118 (2024)
Published: November 2024
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