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Journal Articles

Antisymmetry rules of response properties in certain chemical spaces

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Takafumi Shiraogawa, Simon León Krug, Masahiro Ehara, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024133 (2025)
https://doi.org/10.1063/5.0271350
Published: July 2025
View articletitled, Antisymmetry rules of response properties in certain chemical spaces
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Journal Articles

Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces

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Ren-Hui Zheng, Wen-Mei Wei
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244119 (2025)
https://doi.org/10.1063/5.0277138
Published: June 2025
View articletitled, Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces
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Journal Articles

Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities

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Raviraj Mandalia, Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184106 (2025)
https://doi.org/10.1063/5.0267912
Published: May 2025
View articletitled, Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
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Journal Articles

Dynamic nuclear polarization mechanisms using TEMPOL and trityl OX063 radicals at 1 T and 77 K

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Ewoud Vaneeckhaute, Charlotte Bocquelet, Nathan Rougier, Shebha Anandhi Jegadeesan, Sanjay Vinod-Kumar, Guinevere Mathies, Roberto Melzi, James Kempf, Quentin Stern, Sami Jannin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154502 (2025)
https://doi.org/10.1063/5.0258867
Published: April 2025
View articletitled, Dynamic nuclear polarization mechanisms using TEMPOL and trityl OX063 radicals at 1 T and 77 K
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Journal Articles

Local field effects of quadrupole contributions on sum frequency generation spectroscopy

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Tomonori Hirano, Akihiro Morita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244707 (2024)
https://doi.org/10.1063/5.0235557
Published: December 2024
View articletitled, Local field effects of quadrupole contributions on sum frequency generation spectroscopy
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Journal Articles

DFT-based calculation of vibrational sum frequency generation spectral features of crystalline β-sheets in silk: Polarization and azimuth angle dependences

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Jihyeong Ryu, Sibing Chen, Juseok Choi, Xing Chen, Seong H. Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234901 (2024)
https://doi.org/10.1063/5.0236676
Published: December 2024
View articletitled, DFT-based calculation of vibrational sum frequency generation spectral features of crystalline β-sheets in silk: Polarization and azimuth angle dependences
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Journal Articles

Coherent IR-hyper-Raman four wave mixing spectroscopy

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Ryan P. McDonnell, Daniel D. Kohler, John C. Wright
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214201 (2024)
https://doi.org/10.1063/5.0231422
Published: December 2024
View articletitled, Coherent IR-hyper-Raman four wave mixing spectroscopy
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Journal Articles

Second harmonic scattering reveals different orientational orders inside the hydrophobic cavity of hybrid nanotubes

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Ali Dhaini, Bénédicte Prelot, Antoine Thill, Gaelle Martin-Gassin, Pierre-Marie Gassin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134707 (2024)
https://doi.org/10.1063/5.0226364
Published: October 2024
View articletitled, Second harmonic scattering reveals different orientational orders inside the hydrophobic cavity of hybrid nanotubes
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Journal Articles

Surface populations as a model for the distance-dependence of the interfacial refractive index

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Peter Yang, Aruna Kumarasiri, Dennis Hore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054703 (2024)
https://doi.org/10.1063/5.0221234
Published: August 2024
View articletitled, Surface populations as a model for the distance-dependence of the interfacial refractive index
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Journal Articles

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

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Idney Brandão, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034503 (2024)
https://doi.org/10.1063/5.0215931
Published: July 2024
View articletitled, Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study
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Journal Articles

Irreducible Cartesian tensor decomposition: A computational approach

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Andrea Bonvicini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224105 (2024)
https://doi.org/10.1063/5.0208846
Published: June 2024
View articletitled, Irreducible Cartesian tensor decomposition: A computational approach
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Journal Articles

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

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Marc de Wergifosse, Stefan Grimme
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204110 (2024)
https://doi.org/10.1063/5.0206380
Published: May 2024
View articletitled, The eXact integral simplified time-dependent density functional theory (XsTD-DFT)
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Journal Articles

FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme

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Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194103 (2024)
https://doi.org/10.1063/5.0203424
Published: May 2024
View articletitled, FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme
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Journal Articles

Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu

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Mukesh Jakhar, Anil K. Kandalam, Ravindra Pandey, B. Kiran, Shashi P. Karna
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144306 (2024)
https://doi.org/10.1063/5.0195123
Published: April 2024
View articletitled, Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu
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Includes: Supplementary data
Journal Articles

Response to “Comment on ‘Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces’” [J. Chem. Phys. 160, 107101 (2024)]

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Ren-Hui Zheng, Wen-Mei Wei, Shuo-Cang Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 107102 (2024)
https://doi.org/10.1063/5.0177277
Published: March 2024
View articletitled, Response to “Comment on ‘Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces’” [J. Chem. Phys. 160, 107101 (2024)]
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Journal Articles

Non-linear light–matter interactions from the Bethe–Salpeter equation

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Nina Rauwolf, Wim Klopper, Christof Holzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 061101 (2024)
https://doi.org/10.1063/5.0191499
Published: February 2024
View articletitled, Non-linear light–matter interactions from the Bethe–Salpeter equation
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Includes: Supplementary data
Journal Articles

Time propagation of electronic wavefunctions using nonorthogonal determinant expansions

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Xinju Dong, Lee M. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024106 (2024)
https://doi.org/10.1063/5.0179601
Published: January 2024
View articletitled, Time propagation of electronic wavefunctions using nonorthogonal determinant expansions
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Includes: Supplementary data
Journal Articles

Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory

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Andrea Bonvicini, Benoît Champagne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114107 (2023)
https://doi.org/10.1063/5.0165425
Published: September 2023
View articletitled, Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theory
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Includes: Supplementary data
Journal Articles

A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline

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Komlanvi Sèvi Kaka, Pierre Beaujean, Frédéric Castet, Benoît Champagne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114104 (2023)
https://doi.org/10.1063/5.0164602
Published: September 2023
View articletitled, A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline
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Includes: Supplementary data
Journal Articles

Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator

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Rouven Maier, Marco Bauer, Andreas Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014104 (2023)
https://doi.org/10.1063/5.0151765
Published: July 2023
View articletitled, Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
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Includes: Supplementary data