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Journal Articles

Magnetoelectric interferences of the dipolar interactions in chiral molecules

Open Access
P. Garbacz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194304 (2025)
https://doi.org/10.1063/5.0259525
Published: May 2025
View articletitled, Magnetoelectric interferences of the dipolar interactions in chiral molecules
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Journal Articles

The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity

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Henryk Laqua, Linus Bjarne Dittmer, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184107 (2025)
https://doi.org/10.1063/5.0264572
Published: May 2025
View articletitled, The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity
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Journal Articles

Quantum electrodynamics formulation of multidimensional spectroscopy

Open Access
Frank Schlawin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174111 (2025)
https://doi.org/10.1063/5.0267953
Published: May 2025
View articletitled, Quantum electrodynamics formulation of multidimensional spectroscopy
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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 articletitled, 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

Richardson–Gaudin states of non-zero seniority: Matrix elements

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Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134106 (2025)
https://doi.org/10.1063/5.0257950
Published: April 2025
View articletitled, Richardson–Gaudin states of non-zero seniority: Matrix elements
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Journal Articles

Modeling entanglement dynamics of molecules interacting with entangled photons through Lindblad master equation approach

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Sajal Kumar Giri, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114106 (2025)
https://doi.org/10.1063/5.0254272
Published: March 2025
View articletitled, Modeling entanglement dynamics of molecules interacting with entangled photons through Lindblad master equation approach
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Journal Articles

Numerically stable resonating Hartree–Fock

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Ericka Roy Miller, Shane M. Parker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104115 (2025)
https://doi.org/10.1063/5.0246790
Published: March 2025
View articletitled, Numerically stable resonating Hartree–Fock
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Journal Articles

Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations

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Zihui Song, Jonathan S. Bersson, Lee M. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104107 (2025)
https://doi.org/10.1063/5.0253224
Published: March 2025
View articletitled, Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations
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Journal Articles

Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments

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S. V. Babenko, O. G. Salnikov, R. Z. Sagdeev, I. V. Koptyug
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104112 (2025)
https://doi.org/10.1063/5.0245351
Published: March 2025
View articletitled, Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments
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Journal Articles

Fractional charging of electronically open molecules: An explicit projection operator approach

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Bendik Støa Sannes, Jacob Pedersen, Ida-Marie Høyvik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094108 (2025)
https://doi.org/10.1063/5.0251855
Published: March 2025
View articletitled, Fractional charging of electronically open molecules: An explicit projection operator approach
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Journal Articles

Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation

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Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 091102 (2025)
https://doi.org/10.1063/5.0249145
Published: March 2025
View articletitled, Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
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Journal Articles

Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry

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Braden M. Weight, Arkajit Mandal, Deping Hu, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084105 (2025)
https://doi.org/10.1063/5.0248950
Published: February 2025
View articletitled, Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry
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Journal Articles

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

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M. Elious Mondal, A. Nickolas Vamivakas, Steven T. Cundiff, Todd D. Krauss, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074110 (2025)
https://doi.org/10.1063/5.0249705
Published: February 2025
View articletitled, Polariton spectra under the collective coupling regime. II. 2D non-linear spectra
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Journal Articles

The time-fractional Schrödinger equation in the context of non-Markovian dynamics with dissipation

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Chuanjin Zu, Xiangyang Yu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074310 (2025)
https://doi.org/10.1063/5.0253816
Published: February 2025
View articletitled, The time-fractional Schrödinger equation in the context of non-Markovian dynamics with dissipation
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Journal Articles

Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation

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Prasanta Bandyopadhyay, Bienfait K. Isamura, Paul L. A. Popelier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074102 (2025)
https://doi.org/10.1063/5.0252228
Published: February 2025
View articletitled, Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation
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Journal Articles

Accelerating inverse Kohn–Sham calculations using reduced density matrices

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Bikash Kanungo, Soumi Tribedi, Paul M. Zimmerman, Vikram Gavini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064112 (2025)
https://doi.org/10.1063/5.0241971
Published: February 2025
View articletitled, Accelerating inverse Kohn–Sham calculations using reduced density matrices
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Journal Articles

On the entanglement of chromophore and solvent orbitals

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Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064107 (2025)
https://doi.org/10.1063/5.0242844
Published: February 2025
View articletitled, On the entanglement of chromophore and solvent orbitals
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Journal Articles

Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond

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Ignacio Gustin, Xinxian Chen, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064106 (2025)
https://doi.org/10.1063/5.0246970
Published: February 2025
View articletitled, Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond
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Journal Articles

Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

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Ivan Duchemin, Xavier Blase
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054121 (2025)
https://doi.org/10.1063/5.0250929
Published: February 2025
View articletitled, Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations
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Journal Articles

Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach

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Tamoghna Mukhopadhyay, Sudipta Chakraborty, Somesh Chamoli, Malaya K. Nayak, Achintya Kumar Dutta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054115 (2025)
https://doi.org/10.1063/5.0229955
Published: February 2025
View articletitled, Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
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