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Journal Articles

The trimer paradox: The effect of stiff constraints on equilibrium distributions in overdamped dynamics

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Radost Waszkiewicz, Maciej Lisicki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184108 (2025)
https://doi.org/10.1063/5.0265585
Published: May 2025
View articletitled, The trimer paradox: The effect of stiff constraints on equilibrium distributions in overdamped dynamics
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Journal Articles

Hidden asymmetry in one-dimensional alignment of chiral molecules

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Yoshi-Ichi Suzuki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084303 (2025)
https://doi.org/10.1063/5.0249764
Published: February 2025
View articletitled, Hidden asymmetry in one-dimensional alignment of chiral molecules
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Journal Articles

The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning

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Alessandro Simon, Luc Belloni, Daniel Borgis, Martin Oettel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034503 (2025)
https://doi.org/10.1063/5.0248694
Published: January 2025
View articletitled, The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning
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Journal Articles

Multiple-quantum magic-angle spinning NMR spectra in the static limit: The I = 3/2 case

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Lexi McCarthy-Carney, Brendan Wilson, Deepansh Srivastava, Jay H. Baltisberger, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244201 (2024)
https://doi.org/10.1063/5.0240970
Published: December 2024
View articletitled, Multiple-quantum magic-angle spinning NMR spectra in the static limit: The I = 3/2 case
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Journal Articles

Numerical evaluation of orientation averages and its application to molecular physics

Open Access
Alexander Blech, Raoul M. M. Ebeling, Marec Heger, Christiane P. Koch, Daniel M. Reich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 131501 (2024)
https://doi.org/10.1063/5.0230569
Published: October 2024
View articletitled, Numerical evaluation of orientation averages and its application to molecular physics
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Journal Articles

Biaxial nematic order in fundamental measure theory

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Anouar El Moumane, Michael te Vrugt, Hartmut Löwen, René Wittmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094903 (2024)
https://doi.org/10.1063/5.0188117
Published: March 2024
View articletitled, Biaxial nematic order in fundamental measure theory
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Journal Articles

H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

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Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174302 (2023)
https://doi.org/10.1063/5.0173751
Published: November 2023
View articletitled, H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
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Includes: Supplementary data
Journal Articles

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

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Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214103 (2023)
https://doi.org/10.1063/5.0154201
Published: June 2023
View articletitled, Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
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Journal Articles

An analytical treatment of electron spectral saturation for dynamic nuclear polarization NMR of rotating solids

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Zhehong Gan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024114 (2023)
https://doi.org/10.1063/5.0109077
Published: January 2023
View articletitled, An analytical treatment of electron spectral saturation for dynamic nuclear polarization NMR of rotating solids
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Journal Articles

A laboratory frame density matrix for ultrafast quantum molecular dynamics

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Margaret Gregory, Simon Neville, Michael Schuurman, Varun Makhija
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164301 (2022)
https://doi.org/10.1063/5.0109607
Published: October 2022
View articletitled, A laboratory frame density matrix for ultrafast quantum molecular dynamics
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Journal Articles

Symmetry-based singlet–triplet excitation in solution nuclear magnetic resonance

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Mohamed Sabba, Nino Wili, Christian Bengs, James W. Whipham, Lynda J. Brown, Malcolm H. Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 134302 (2022)
https://doi.org/10.1063/5.0103122
Published: October 2022
View articletitled, Symmetry-based singlet–triplet excitation in solution nuclear magnetic resonance
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Includes: Supplementary data
Journal Articles

Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs

Editor’s PickOpen Access
James W. Whipham, Gamal A. I. Moustafa, Mohamed Sabba, Weidong Gong, Christian Bengs, Malcolm H. Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104112 (2022)
https://doi.org/10.1063/5.0107221
Published: September 2022
View articletitled, Cross-correlation effects in the solution NMR spectra of near-equivalent spin-1/2 pairs
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Includes: Supplementary data
Journal Articles

Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

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Peter M. Felker, Zlatko Bačić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064301 (2022)
https://doi.org/10.1063/5.0083754
Published: February 2022
View articletitled, Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes
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Journal Articles

Theory of frequency-selective homonuclear dipolar recoupling in solid-state NMR

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Hang Xiao, Zhengfeng Zhang, Jun Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 174105 (2021)
https://doi.org/10.1063/5.0065396
Published: November 2021
View articletitled, Theory of frequency-selective homonuclear dipolar recoupling in solid-state NMR
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Includes: Supplementary data
Journal Articles

Separation of quadrupolar and paramagnetic shift interactions in high-resolution nuclear magnetic resonance of spinning powders

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Rihards Aleksis, Andrew J. Pell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094202 (2021)
https://doi.org/10.1063/5.0061611
Published: September 2021
View articletitled, Separation of quadrupolar and paramagnetic shift interactions in high-resolution nuclear magnetic resonance of spinning powders
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Includes: Supplementary data
Journal Articles

A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

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Tapas Sahoo, Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244305 (2021)
https://doi.org/10.1063/5.0053051
Published: June 2021
View articletitled, A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains
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Includes: Supplementary data
Journal Articles

Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O

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Xiao-Gang Wang, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124112 (2021)
https://doi.org/10.1063/5.0044010
Published: March 2021
View articletitled, Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O
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Journal Articles

Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach

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Bin Zhao, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104115 (2021)
https://doi.org/10.1063/5.0045054
Published: March 2021
View articletitled, Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach
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Journal Articles

Low-power synchronous helical pulse sequences for large anisotropic interactions in MAS NMR: Double-quantum excitation of 14N

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Rihards Aleksis, Andrew J. Pell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244202 (2020)
https://doi.org/10.1063/5.0030604
Published: December 2020
View articletitled, Low-power synchronous helical pulse sequences for large anisotropic interactions in MAS NMR: Double-quantum excitation of 14N
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Includes: Supplementary data
Journal Articles

Generalization to anomalous diffusion of Budó’s treatment of polar molecules containing interacting rotating groups

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S. V. Titov, W. T. Coffey, M. Zarifakis, Y. P. Kalmykov, M. H. Al Bayyari, W. J. Dowling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044128 (2020)
https://doi.org/10.1063/5.0015036
Published: July 2020
View articletitled, Generalization to anomalous diffusion of Budó’s treatment of polar molecules containing interacting rotating groups
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