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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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Richard L. Thurston, Niranjan H. Shivaram, Thorsten Weber, Liang Z. Tan, Daniel S. Slaughter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024324 (2025)
https://doi.org/10.1063/5.0267487
Published: July 2025
View article titled, The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples
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Journal Articles

Antisymmetry rules of response properties in certain chemical spaces

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Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024133 (2025)
https://doi.org/10.1063/5.0271350
Published: July 2025
View article titled, Antisymmetry rules of response properties in certain chemical spaces
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Journal Articles

Rotational quenching of monofluorides in a cryogenic helium bath

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Mateo Londoño, Jesús Pérez-Ríos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234301 (2025)
https://doi.org/10.1063/5.0266370
Published: June 2025
View article titled, Rotational quenching of monofluorides in a cryogenic helium bath
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Journal Articles

Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model

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Magnus 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)
https://doi.org/10.1063/5.0271032
Published: June 2025
View article titled, Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
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Journal Articles

Theoretical modeling of adsorption isotherms and isosteric heat of associating and non-associating fluids using the two-dimensional SAFT-VR Mie approach

Open Access
Andrea García-Hernández, Ana Yañez-Aulestia, Salomón Cordero-Sánchez, J. Marcos Esparza-Schulz, Ilich A. Ibarra, Alejandro Martínez-Borquez, Víctor M. Trejos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194711 (2025)
https://doi.org/10.1063/5.0263353
Published: May 2025
View article titled, Theoretical modeling of adsorption isotherms and isosteric heat of associating and non-associating fluids using the two-dimensional SAFT-VR Mie approach
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Journal Articles

The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model

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Juan J. Aucar, Alejandro F. Maldonado, Juan I. Melo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194103 (2025)
https://doi.org/10.1063/5.0264596
Published: May 2025
View article titled, The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
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Journal Articles

Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers

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Caroline S. Glick, Rameshwar L. Kumawat, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174106 (2025)
https://doi.org/10.1063/5.0268710
Published: May 2025
View article titled, Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers
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Journal Articles

Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models

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J. Škvára, I. Nezbeda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164505 (2025)
https://doi.org/10.1063/5.0253528
Published: April 2025
View article titled, Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models
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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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Alexander Ibrahim, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
https://doi.org/10.1063/5.0268558
Published: April 2025
View article titled, 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 Articles

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Open Access
M. Mendolicchio, V. Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154114 (2025)
https://doi.org/10.1063/5.0252006
Published: April 2025
View article titled, Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
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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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Qi Song, Junfeng Wu, Wenli Zou, Yibo Lei, Bingbing Suo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
https://doi.org/10.1063/5.0258546
Published: April 2025
View article titled, 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 Articles

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference

Open Access
Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144110 (2025)
https://doi.org/10.1063/5.0262473
Published: April 2025
View article titled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
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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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T. Putaud, J.-C. Chartrand, Y. Kalugina, X. Michaut, P.-N. Roy, P. Ayotte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144313 (2025)
https://doi.org/10.1063/5.0253540
Published: April 2025
View article titled, 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 Articles

Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems

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Jaehyeok Jin, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124114 (2025)
https://doi.org/10.1063/5.0254388
Published: March 2025
View article titled, Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems
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Journal Articles

On the applicability of CCSD(T) for dispersion interactions in large conjugated systems

Open Access
S. Lambie, D. Kats, D. Usvyat, A. Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114112 (2025)
https://doi.org/10.1063/5.0246763
Published: March 2025
View article titled, On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
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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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Nhan Tri Tran, Lan Nguyen Tran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104109 (2025)
https://doi.org/10.1063/5.0246440
Published: March 2025
View article titled, 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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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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M. Øie Bischoff, A. Voute, D. Mihrin, R. Wugt Larsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104303 (2025)
https://doi.org/10.1063/5.0245501
Published: March 2025
View article titled, Stepwise microsolvation of HCl revisited: Infrared investigation of selectively deuterated (HCl)m(H2O)n (m + n ≤ 4) cluster molecules
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Journal Articles

Liouville-space response theory in the self-consistent field approximation

Open Access
Magnus Ringholm, Patrick Norman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074105 (2025)
https://doi.org/10.1063/5.0231339
Published: February 2025
View article titled, Liouville-space response theory in the self-consistent field approximation
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Journal Articles

Electron-propagator methods versus experimental ionization energies

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Ernest Opoku, Filip Pawłowski, J. V. Ortiz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064102 (2025)
https://doi.org/10.1063/5.0250732
Published: February 2025
View article titled, Electron-propagator methods versus experimental ionization energies
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Journal Articles

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

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Linus Bjarne Dittmer, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054109 (2025)
https://doi.org/10.1063/5.0242211
Published: February 2025
View article titled, Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models
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