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Journal Articles

Patterns in two-dimensional spectra can identify broken rovibrational selection rules

Trinity G. Smith, Keeyoon Sung, Peter C. Chen

J. Chem. Phys. 162, 194202 (2025)

https://doi.org/10.1063/5.0267698

Published: May 2025

View articletitled, Patterns in two-dimensional spectra can identify broken rovibrational selection rules

Journal Articles

Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

Gerrit N. Christenson, James D. Gaynor

J. Chem. Phys. 162, 174202 (2025)

https://doi.org/10.1063/5.0263277

Published: May 2025

View articletitled, Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

Journal Articles

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

M. Mendolicchio, V. Barone

J. Chem. Phys. 162, 154114 (2025)

https://doi.org/10.1063/5.0252006

Published: April 2025

View articletitled, Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Journal Articles

Structure and vibrational spectroscopy of complexes of Al⁺ and Al₂⁺ with ethane

Muhammad Affawn Ashraf, Ricardo B. Metz

J. Chem. Phys. 162, 154302 (2025)

https://doi.org/10.1063/5.0266163

Published: April 2025

View articletitled, Structure and vibrational spectroscopy of complexes of Al+ and Al2+ with ethane

Journal Articles

Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations

Federica Santoro, Vincenzo Maria D’Amore, Alessio Zavaroni, Isidora Diakogiannaki, Dominga Rogolino, Mauro Carcelli, Alfonso Carotenuto, Luciana Marinelli, Francesco Saverio Di Leva, Diego Brancaccio, Greta Donati

J. Chem. Phys. 162, 094306 (2025)

https://doi.org/10.1063/5.0252833

Published: March 2025

View articletitled, Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations

Journal Articles

Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols

Ayaki Sunaga

J. Chem. Phys. 162, 064302 (2025)

https://doi.org/10.1063/5.0249801

Published: February 2025

View articletitled, Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols

Journal Articles

Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model

Zeke A. Piskulich, Qiang Cui

J. Chem. Phys. 162, 014104 (2025)

https://doi.org/10.1063/5.0243509

Published: January 2025

View articletitled, Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model

Journal Articles

The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers

Johannes Hoja, A. Daniel Boese

J. Chem. Phys. 161, 234110 (2024)

https://doi.org/10.1063/5.0238491

Published: December 2024

View articletitled, The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers

Journal Articles

A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW

Tetsuyuki Takayama, Takuhiro Otosu, Shoichi Yamaguchi

J. Chem. Phys. 161, 234501 (2024)

https://doi.org/10.1063/5.0240271

Published: December 2024

View articletitled, A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW

Journal Articles

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

Jihyeong Ryu, Sibing Chen, Juseok Choi, Xing Chen, Seong H. Kim

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

Journal Articles

Measuring complex SFG: Characterizing a phase reference

Ziqing Xiong, Rebecca G. Lynch, Emma F. Gubbins, Mary Jane Shultz

J. Chem. Phys. 161, 224204 (2024)

https://doi.org/10.1063/5.0241557

Published: December 2024

View articletitled, Measuring complex SFG: Characterizing a phase reference

Journal Articles

CO adsorption on CeO₂(111): A CCSD(T) benchmark study using an embedded-cluster model

Juana Vázquez Quesada, Sarah Bernart, Felix Studt, Yuemin Wang, Karin Fink

J. Chem. Phys. 161, 224707 (2024)

https://doi.org/10.1063/5.0231189

Published: December 2024

View articletitled, CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model

Journal Articles

Coherent IR-hyper-Raman four wave mixing spectroscopy

Ryan P. McDonnell, Daniel D. Kohler, John C. Wright

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

Journal Articles

Specific and high-affinity adsorption of volatile organic compounds on titanium dioxide surface

Xinyi Liu, Tao Zhou, Xinyue Sheng, Hui Li, Wei-Tao Liu

J. Chem. Phys. 161, 194704 (2024)

https://doi.org/10.1063/5.0231581

Published: November 2024

View articletitled, Specific and high-affinity adsorption of volatile organic compounds on titanium dioxide surface

Journal Articles

Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy

Caroline M. Loe, Srijan Chatterjee, Robert B. Weakly, Munira Khalil

J. Chem. Phys. 161, 174203 (2024)

https://doi.org/10.1063/5.0226236

Published: November 2024

View articletitled, Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy

Journal Articles

Signatures of coherent vibrational dynamics in ethylene carbonate

Luke Guerrieri, Sarah Hall, Brad M. Luther, Amber T. Krummel

J. Chem. Phys. 161, 164504 (2024)

https://doi.org/10.1063/5.0216515

Published: October 2024

View articletitled, Signatures of coherent vibrational dynamics in ethylene carbonate

Journal Articles

Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration

S. Hafizi Yazdabadi, D. Mihrin, K. L. Feilberg, R. Wugt Larsen

J. Chem. Phys. 161, 154301 (2024)

https://doi.org/10.1063/5.0233150

Published: October 2024

View articletitled, Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration

Journal Articles

Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡N stretching frequency of 5-cyanoindole

Yuyao Yang, Ruoqi Zhao, Wenkai Zhang, Jiali Gao, Feng Gai

J. Chem. Phys. 161, 124310 (2024)

https://doi.org/10.1063/5.0228319

Published: September 2024

View articletitled, Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡N stretching frequency of 5-cyanoindole

Journal Articles

Revealing the molecular structures of α-Al₂O₃(0001)–water interface by machine learning based computational vibrational spectroscopy

Xianglong Du, Weizhi Shao, Chenglong Bao, Linfeng Zhang, Jun Cheng, Fujie Tang

J. Chem. Phys. 161, 124702 (2024)

https://doi.org/10.1063/5.0230101

Published: September 2024

View articletitled, Revealing the molecular structures of α-Al2O3(0001)–water interface by machine learning based computational vibrational spectroscopy

Journal Articles

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

Ethan A. Perets, Daniel Konstantinovsky, Ty Santiago, Pablo E. Videla, Matthew Tremblay, Luis Velarde, Victor S. Batista, Sharon Hammes-Schiffer, Elsa C. Y. Yan

J. Chem. Phys. 161, 095104 (2024)

https://doi.org/10.1063/5.0220479

Published: September 2024

View articletitled, Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

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Patterns in two-dimensional spectra can identify broken rovibrational selection rules

Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications

Structure and vibrational spectroscopy of complexes of Al⁺ and Al₂⁺ with ethane

Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations

Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols

Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model

The V30 benchmark set for anharmonic vibrational frequencies of molecular dimers

A new rigid non-polarizable model for semi-heavy water: TIP4P/2005-SHW

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

Measuring complex SFG: Characterizing a phase reference

CO adsorption on CeO₂(111): A CCSD(T) benchmark study using an embedded-cluster model

Coherent IR-hyper-Raman four wave mixing spectroscopy

Specific and high-affinity adsorption of volatile organic compounds on titanium dioxide surface

Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy

Signatures of coherent vibrational dynamics in ethylene carbonate

Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration

Blueshift or redshift? Effect of hydrogen bonding interactions on the C≡N stretching frequency of 5-cyanoindole

Revealing the molecular structures of α-Al₂O₃(0001)–water interface by machine learning based computational vibrational spectroscopy

Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures

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