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Journal Articles

Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

Emily L. Yang, Ryan J. Spencer, Asylbek A. Zhanserkeev, Justin J. Talbot, Ryan P. Steele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084103 (2023)
https://doi.org/10.1063/5.0160363
Published: August 2023
View article titled, Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm
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Journal Articles

Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations

Chen Qu, Paul L. Houston, Qi Yu, Riccardo Conte, Priyanka Pandey, Apurba Nandi, Joel M. Bowman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 071101 (2023)
https://doi.org/10.1063/5.0168590
Published: August 2023
View article titled, Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations
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Journal Articles

Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling

Andreas Röckert, Jolla Kullgren, Daniel Sethio, Lorenzo Agosta, Kersti Hermansson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044705 (2023)
https://doi.org/10.1063/5.0147518
Published: July 2023
View article titled, Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
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Journal Articles

Special issue on time-resolved vibrational spectroscopy

Kevin J. Kubarych, Megan C. Thielges, Tahei Tahara, Thomas Elsaesser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 160401 (2023)
https://doi.org/10.1063/5.0147807
Published: April 2023
View article titled, Special issue on time-resolved vibrational spectroscopy
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Journal Articles

2D-IR spectroscopy of carbohydrates: Characterization of thiocyanate-labeled β-glucose in CHCl3 and H2O

P. Gasse, T. Stensitzki, Y. Mai-Linde, T. Linker, H. M. Müller-Werkmeister
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 145101 (2023)
https://doi.org/10.1063/5.0139166
Published: April 2023
View article titled, 2D-IR spectroscopy of carbohydrates: Characterization of thiocyanate-labeled <em>β</em>-glucose in CHCl<sub>3</sub> and H<sub>2</sub>O
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Includes: Supplementary data
Journal Articles

Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe

Kai Töpfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D. Ziegler, Markus Meuwly
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144302 (2023)
https://doi.org/10.1063/5.0143395
Published: April 2023
View article titled, Molecular-level understanding of the rovibrational spectra of N<sub>2</sub>O in gaseous, supercritical, and liquid SF<sub>6</sub> and Xe
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Includes: Supplementary data
Journal Articles

Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra

Pankaj Seliya, Mischa Bonn, Maksim Grechko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134201 (2023)
https://doi.org/10.1063/5.0138442
Published: April 2023
View article titled, Extracting the sample response function from experimental two-dimensional terahertz-infrared-visible spectra
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Includes: Supplementary data
Journal Articles

Transferability of vibrational spectroscopic map from TIP4P to TIP4P-like water models

Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 136101 (2023)
https://doi.org/10.1063/5.0146084
Published: April 2023
View article titled, Transferability of vibrational spectroscopic map from TIP4P to TIP4P-like water models
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Journal Articles

Simulating two-dimensional correlation spectroscopies with third-order infrared and fifth-order infrared–Raman processes of liquid water

Hideaki Takahashi, Yoshitaka Tanimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124108 (2023)
https://doi.org/10.1063/5.0141181
Published: March 2023
View article titled, Simulating two-dimensional correlation spectroscopies with third-order infrared and fifth-order infrared–Raman processes of liquid water
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Journal Articles

Does variation in composition affect dynamics when approaching the eutectic composition?

Srijan Chatterjee, Tubai Chowdhury, Sayan Bagchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114203 (2023)
https://doi.org/10.1063/5.0139153
Published: March 2023
View article titled, Does variation in composition affect dynamics when approaching the eutectic composition?
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Includes: Supplementary data
Journal Articles

Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces

Ren-Hui Zheng, Wen-Mei Wei, Shuo-Cang Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074701 (2023)
https://doi.org/10.1063/5.0139895
Published: February 2023
View article titled, Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces
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Includes: Supplementary data
Journal Articles

Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water

Ashley K. Borkowski, N. Ian Campbell, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064507 (2023)
https://doi.org/10.1063/5.0135627
Published: February 2023
View article titled, Direct calculation of the temperature dependence of 2D-IR spectra: Urea in water
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Includes: Supplementary data
Journal Articles

Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations

Alex T. Hanes, Christopher Grieco, Remy F. Lalisse, Christopher M. Hadad, Bern Kohler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044302 (2023)
https://doi.org/10.1063/5.0135412
Published: January 2023
View article titled, Vibrational relaxation by methylated xanthines in solution: Insights from 2D IR spectroscopy and calculations
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Includes: Supplementary data
Journal Articles

Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water

Hideaki Takahashi, Yoshitaka Tanimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044115 (2023)
https://doi.org/10.1063/5.0135725
Published: January 2023
View article titled, Discretized hierarchical equations of motion in mixed Liouville–Wigner space for two-dimensional vibrational spectroscopies of liquid water
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Includes: Supplementary data
Journal Articles

Low-frequency anharmonic couplings in crystalline bromoform: Theory

Beliz Sertcan, Seyyed Jabbar Mousavi, Marcella Iannuzzi, Peter Hamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014203 (2023)
https://doi.org/10.1063/5.0134278
Published: January 2023
View article titled, Low-frequency anharmonic couplings in crystalline bromoform: Theory
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Journal Articles

Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph R. Jacob
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244107 (2022)
https://doi.org/10.1063/5.0135273
Published: December 2022
View article titled, Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI
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Includes: Supplementary data
Journal Articles

Coupled local mode method for simulating vibrational spectroscopy

Matthew D. Hanson, Steven A. Corcelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 154103 (2022)
https://doi.org/10.1063/5.0119631
Published: October 2022
View article titled, Coupled local mode method for simulating vibrational spectroscopy
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Includes: Supplementary data
Journal Articles

Development of efficient computational analysis of difference infrared and Raman spectroscopies

Tomonori Hirano, Naoya Yazawa, Lin Wang, Akihiro Morita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124105 (2022)
https://doi.org/10.1063/5.0108934
Published: September 2022
View article titled, Development of efficient computational analysis of difference infrared and Raman spectroscopies
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Journal Articles

Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores

Hasini S. Senanayake, Jeffery A. Greathouse, Ward H. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 034702 (2022)
https://doi.org/10.1063/5.0100583
Published: July 2022
View article titled, Probing electrolyte–silica interactions through simulations of the infrared spectroscopy of nanoscale pores
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Includes: Supplementary data
Journal Articles

Spectral response of vibrational polaritons in an optomechanical cavity

Sabur A. Barbhuiya, Sajia Yeasmin, Aranya B. Bhattacherjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 024301 (2022)
https://doi.org/10.1063/5.0093680
Published: July 2022
View article titled, Spectral response of vibrational polaritons in an optomechanical cavity
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