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Journal Articles
Characterization of the hemithioindigo photoswitch and its derivatives with x-ray photoabsorption and photoemission spectroscopies
Available to PurchaseL. Oberti, L. Avaldi, P. Bolognesi, M. Bonanomi, R. Borrego-Varillas, C. Callegari, L. Carlini, J. Chiarinelli, E. Ciekalski, M. Coreno, M. Devetta, M. Di Fraia, M. Garavelli, M. Goffe, C. Grazioli, F. Montorsi, K. C. Prince, R. Richter, F. Segatta, S. Waldmannstetter, G. Cerullo, H. Dube, O. Plekan, D. Faccialà, C. Vozzi, A. Nenov
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 244202 (2025)
Published: June 2025
Journal Articles
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
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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
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Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 104105 (2025)
Published: March 2025
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Theory of frequency fluctuation of intramolecular vibration in solution phase: Application to C–N stretching mode of organic compounds
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 104103 (2025)
Published: March 2025
Journal Articles
The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies
Available to PurchaseMagnus Bukhave Johansen, Andreas Erbs Hillers-Bendtsen, Hector H. Corzo, Ashleigh Barnes, Kurt V. Mikkelsen, Dmytro Bykov
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 034119 (2025)
Published: January 2025
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Direct Givens rotation method based on error back-propagation algorithm for self-consistent field solution
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 014108 (2025)
Published: January 2025
Journal Articles
A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 241501 (2024)
Published: December 2024
Journal Articles
Fermionic mean-field theory as a tool for studying spin Hamiltonians
Available to PurchaseThomas M. Henderson, Brent Harrison, Ilias Magoulas, Jason Necaise, Andrew M. Projansky, Francesco A. Evangelista, James D. Whitfield, Gustavo E. Scuseria
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 234112 (2024)
Published: December 2024
Journal Articles
Polyelectrolyte brush in a cylindrical pore: A Poisson–Boltzmann theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 204904 (2024)
Published: November 2024
Journal Articles
Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 174115 (2024)
Published: November 2024
Journal Articles
Improved modularity and new features in ipie : Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Available to PurchaseTong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos, Ankit Mahajan, Anthony Scemama, Shu Fay Ung, Jinghong Zhang, Fionn D. Malone, Joonho Lee
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 162502 (2024)
Published: October 2024
Journal Articles
Second harmonic scattering reveals different orientational orders inside the hydrophobic cavity of hybrid nanotubes
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 134707 (2024)
Published: October 2024
Journal Articles
Correlation functions from tensor network influence functionals: The case of the spin-boson model
Haimi Nguyen, Nathan Ng, Lachlan P. Lindoy, Gunhee Park, Andrew J. Millis, Garnet Kin-Lic Chan, David R. Reichman
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 104111 (2024)
Published: September 2024
Journal Articles
Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green’s function second-order exchange for intermolecular interactions
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 084108 (2024)
Published: August 2024
Journal Articles
3He adsorbed on molecular hydrogen surfaces
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 054705 (2024)
Published: August 2024
Journal Articles
Perturbation theory in the complete degenerate active space (CDAS-PT2)
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 024114 (2024)
Published: July 2024
Journal Articles
Strong stretching theory of polydisperse curved polymer brushes
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 014903 (2024)
Published: July 2024
Journal Articles
Isotope shifts in electron affinities and in binding energies of Pb and hyperfine structure of 207Pb−
Available to PurchaseC. X. Song, S. T. Yan, M. Godefroid, J. Bieroń, P. Jönsson, G. Gaigalas, J. Ekman, X. M. Zhang, C. Y. Chen, C. G. Ning, R. Si
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 214307 (2024)
Published: June 2024
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