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Journal Articles

Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy

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Liliya Vugmeyster, Bailey Frazier, Riqiang Fu, Dmitry Ostrovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 025101 (2025)
https://doi.org/10.1063/5.0279081
Published: July 2025
View article titled, Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy
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Journal Articles

HB-CUFIX: Force field for accurate RNA simulations

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Akshaya Kumar Das, Mark E. Tuckerman, Serdal Kirmizialtin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 200901 (2025)
https://doi.org/10.1063/5.0249905
Published: May 2025
View article titled, HB-CUFIX: Force field for accurate RNA simulations
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Modulating vibrational energy redistribution in highly conjugated systems

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Majid Hassani, Pathick Halder Shaon, Christopher J. Mallon, Tianjiao Shi, Judith N. Monzy, Edward E. Fenlon, David M. Leitner, Matthew J. Tucker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154201 (2025)
https://doi.org/10.1063/5.0263013
Published: April 2025
View article titled, Modulating vibrational energy redistribution in highly conjugated systems
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Journal Articles

Coarse-grained simulation of water: A comparative study and overview

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Sanjeet Kumar Singh, Ali Noroozi, Armand Soldera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144501 (2025)
https://doi.org/10.1063/5.0249333
Published: April 2025
View article titled, Coarse-grained simulation of water: A comparative study and overview
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Journal Articles

Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer

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Pierre-François Loos, Sara Giarrusso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144104 (2025)
https://doi.org/10.1063/5.0255324
Published: April 2025
View article titled, Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer
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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 article titled, Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments
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On the performance of QTP functionals applied to second-order response properties

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Rodrigo A. Mendes, Zachary W. Windom, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054105 (2025)
https://doi.org/10.1063/5.0246471
Published: February 2025
View article titled, On the performance of QTP functionals applied to second-order response properties
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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 article titled, Multiple-quantum magic-angle spinning NMR spectra in the static limit: The I = 3/2 case
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Journal Articles

Faraday rotation method improves the upper limit of the electron electric – dipole – moment sensitivity

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Huagang Xiao, Ruijie Zhang, Tao Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164310 (2024)
https://doi.org/10.1063/5.0225370
Published: October 2024
View article titled, Faraday rotation method improves the upper limit of the electron electric – dipole – moment sensitivity
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Journal Articles

Two stage decoherence of optical phonons in long oligomers

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Alexander L. Burin, Igor V. Rubtsov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094901 (2024)
https://doi.org/10.1063/5.0222580
Published: September 2024
View article titled, Two stage decoherence of optical phonons in long oligomers
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First-principles study on pressure-induced superconductivity and structural design on transition metal diborides

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Chao Zhou, Hongyu Yu, Zihan Zhang, Zekun Yu, Jinming Zhu, Kuo Bao, Tian Cui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084712 (2024)
https://doi.org/10.1063/5.0225610
Published: August 2024
View article titled, First-principles study on pressure-induced superconductivity and structural design on transition metal diborides
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Journal Articles

Modeling ultrafast anharmonic vibrational coupling in gas-phase fluorobenzene molecules

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Aldair Alejandro, Emma E. Nelson, Eric T. Sevy, Jeremy A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064309 (2024)
https://doi.org/10.1063/5.0159712
Published: August 2024
View article titled, Modeling ultrafast anharmonic vibrational coupling in gas-phase fluorobenzene molecules
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Journal Articles

Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study

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Pugeng Hou, Yao Ma, Mi Pang, Yongmao Cai, Yuhua Shen, Hui Xie, Fubo Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024504 (2024)
https://doi.org/10.1063/5.0219790
Published: July 2024
View article titled, Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study
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Journal Articles

Strong electron–phonon coupling and multigap superconductivity in 2H/1T Janus MoSLi monolayer

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Hongmei Xie, Zhijing Huang, Yinchang Zhao, Hao Huang, Geng Li, Zonglin Gu, Shuming Zeng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234707 (2024)
https://doi.org/10.1063/5.0210968
Published: June 2024
View article titled, Strong electron–phonon coupling and multigap superconductivity in 2H/1T Janus MoSLi monolayer
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Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

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Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, Yasuki Endo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214311 (2024)
https://doi.org/10.1063/5.0204891
Published: June 2024
View article titled, Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells
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Journal Articles

Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues

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Brian J. Esselman, Maria A. Zdanovskaia, Brent K. Amberger, Joshua D. Shutter, Andrew N. Owen, Brant E. Billinghurst, Jianbao Zhao, Zbigniew Kisiel, R. Claude Woods, Robert J. McMahon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194301 (2024)
https://doi.org/10.1063/5.0205488
Published: May 2024
View article titled, Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues
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Includes: Supplementary data
Journal Articles

Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion

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Ronald L. Birke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174314 (2024)
https://doi.org/10.1063/5.0175182
Published: May 2024
View article titled, Electronic structure and optical spectral analysis of the MnO42− anion with consideration of site and Jahn–Teller distortion
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Includes: Supplementary data
Journal Articles

Analyzing the photoassociation spectrum of ultracold 85 Rb 133 Cs molecule in (3)3Σ+ state

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Zi-wei Wang, Zi-ang Li, Xu-hui Bai, Ting Gong, Zhong-hua Ji, Yan-ting Zhao, Gao-ren Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114313 (2024)
https://doi.org/10.1063/5.0182907
Published: March 2024
View article titled, Analyzing the photoassociation spectrum of ultracold 85 Rb 133 Cs molecule in (3)3Σ+ state
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Includes: Supplementary data
Journal Articles

Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water

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Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104504 (2024)
https://doi.org/10.1063/5.0200623
Published: March 2024
View article titled, Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water
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Includes: Supplementary data
Journal Articles

Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems

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Thomas Noblet, Bertrand Busson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024704 (2024)
https://doi.org/10.1063/5.0187520
Published: January 2024
View article titled, Diagrammatic theory of magnetic and quadrupolar contributions to sum-frequency generation in composite systems
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