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Journal Articles
The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024324 (2025)
Published: July 2025
Journal Articles
Antisymmetry rules of response properties in certain chemical spaces
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024133 (2025)
Published: July 2025
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Rotational quenching of monofluorides in a cryogenic helium bath
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 234301 (2025)
Published: June 2025
Journal Articles
Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
Available to PurchaseMagnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214110 (2025)
Published: June 2025
Journal Articles
Andrea García-Hernández, Ana Yañez-Aulestia, Salomón Cordero-Sánchez, J. Marcos Esparza-Schulz, Ilich A. Ibarra, Alejandro Martínez-Borquez, Víctor M. Trejos
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The Journal of Chemical Physics
J. Chem. Phys. 162, 194711 (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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Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers
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The Journal of Chemical Physics
J. Chem. Phys. 162, 174106 (2025)
Published: May 2025
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Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164505 (2025)
Published: April 2025
Journal Articles
Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
Published: April 2025
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Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 154114 (2025)
Published: April 2025
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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The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
Published: April 2025
Journal Articles
Journal Articles
A simple confined rotor model to describe the ro-translational dynamics of water endofullerenes and to assign the ro-vibrational spectra of solid H2O@C60
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144313 (2025)
Published: April 2025
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Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems
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The Journal of Chemical Physics
J. Chem. Phys. 162, 124114 (2025)
Published: March 2025
Journal Articles
Journal Articles
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency
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The Journal of Chemical Physics
J. Chem. Phys. 162, 104109 (2025)
Published: March 2025
Journal Articles
Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules
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The Journal of Chemical Physics
J. Chem. Phys. 162, 104303 (2025)
Published: March 2025
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Journal Articles
Electron-propagator methods versus experimental ionization energies
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 064102 (2025)
Published: February 2025
Journal Articles
Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 054109 (2025)
Published: February 2025
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