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Journal Articles

Rapid generation of massive thermodynamic datasets using frequency comb spectroscopy

Open Access
Faisal Karim, Sarah K. Scholten, Christopher Perrella, Andre N. Luiten
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104304 (2024)
https://doi.org/10.1063/5.0191103
Published: March 2024
View article titled, Rapid generation of massive thermodynamic datasets using frequency comb spectroscopy
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Journal Articles

Temperature dependence of Fano resonances in CrPS4

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Maurizio Riesner, Rachel Fainblat, Adam K. Budniak, Yaron Amouyal, Efrat Lifshitz, Gerd Bacher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054707 (2022)
https://doi.org/10.1063/5.0079298
Published: February 2022
View article titled, Temperature dependence of Fano resonances in CrPS4
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Includes: Supplementary data
Journal Articles

Photofragment ion imaging in vibrational predissociation of the H2O+Ar complex ion

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Yuji Nakashima, Yuri Ito, Mizuhiro Kominato, Keijiro Ohshimo, Fuminori Misaizu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174301 (2021)
https://doi.org/10.1063/5.0049609
Published: May 2021
View article titled, Photofragment ion imaging in vibrational predissociation of the H2O+Ar complex ion
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Includes: Supplementary data
Journal Articles

Dynamical correction to the Bethe–Salpeter equation beyond the plasmon-pole approximation

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Pierre-François Loos, Xavier Blase
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114120 (2020)
https://doi.org/10.1063/5.0023168
Published: September 2020
View article titled, Dynamical correction to the Bethe–Salpeter equation beyond the plasmon-pole approximation
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Journal Articles

Line shape parameters of PH3 transitions: Theoretical studies of self-broadened widths and line mixing effects

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C. Boulet, Q. Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 214305 (2020)
https://doi.org/10.1063/5.0008535
Published: June 2020
View article titled, Line shape parameters of PH3 transitions: Theoretical studies of self-broadened widths and line mixing effects
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Journal Articles

First principles calculations of optical properties for oxygen vacancies in binary metal oxides

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Jack Strand, Sergey K. Chulkov, Matthew B. Watkins, Alexander L. Shluger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 044702 (2019)
https://doi.org/10.1063/1.5078682
Published: January 2019
View article titled, First principles calculations of optical properties for oxygen vacancies in binary metal oxides
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Journal Articles

Bloch-Siegert effects in two-photon excitations: Fixed laser-molecule configurations versus orientational averaging

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William J. Meath
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 204114 (2018)
https://doi.org/10.1063/1.5053810
Published: November 2018
View article titled, Bloch-Siegert effects in two-photon excitations: Fixed laser-molecule configurations versus orientational averaging
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Journal Articles

Absorption and luminescence spectroscopy of mass-selected flavin adenine dinucleotide mono-anions

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L. Giacomozzi, C. Kjær, J. Langeland Knudsen, L. H. Andersen, S. Brøndsted Nielsen, M. H. Stockett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 214309 (2018)
https://doi.org/10.1063/1.5024028
Published: June 2018
View article titled, Absorption and luminescence spectroscopy of mass-selected flavin adenine dinucleotide mono-anions
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Includes: Supplementary data
Journal Articles

Machine learning-based screening of complex molecules for polymer solar cells

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Peter Bjørn Jørgensen, Murat Mesta, Suranjan Shil, Juan Maria García Lastra, Karsten Wedel Jacobsen, Kristian Sommer Thygesen, Mikkel N. Schmidt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 241735 (2018)
https://doi.org/10.1063/1.5023563
Published: June 2018
View article titled, Machine learning-based screening of complex molecules for polymer solar cells
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Journal Articles

Connecting bright and dark states through accidental degeneracy caused by lack of symmetry

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Zixuan Hu, Gregory S. Engel, Sabre Kais
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204307 (2018)
https://doi.org/10.1063/1.5026116
Published: May 2018
View article titled, Connecting bright and dark states through accidental degeneracy caused by lack of symmetry
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Includes: Supplementary data
Journal Articles

Dark states and delocalization: Competing effects of quantum coherence on the efficiency of light harvesting systems

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Zixuan Hu, Gregory S. Engel, Fahhad H. Alharbi, Sabre Kais
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 064304 (2018)
https://doi.org/10.1063/1.5009903
Published: February 2018
View article titled, Dark states and delocalization: Competing effects of quantum coherence on the efficiency of light harvesting systems
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Journal Articles

Vibronic exciton theory of singlet fission. I. Linear absorption and the anatomy of the correlated triplet pair state

Free
Roel Tempelaar, David R. Reichman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 174703 (2017)
https://doi.org/10.1063/1.4982362
Published: May 2017
View article titled, Vibronic exciton theory of singlet fission. I. Linear absorption and the anatomy of the correlated triplet pair state
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Includes: Supplementary data
Journal Articles

Vibronic exciton theory of singlet fission. II. Two-dimensional spectroscopic detection of the correlated triplet pair state

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Roel Tempelaar, David R. Reichman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 174704 (2017)
https://doi.org/10.1063/1.4982359
Published: May 2017
View article titled, Vibronic exciton theory of singlet fission. II. Two-dimensional spectroscopic detection of the correlated triplet pair state
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Journal Articles

Theory of optical transitions in curved chromophores

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William Barford, Max Marcus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 124111 (2016)
https://doi.org/10.1063/1.4962747
Published: September 2016
View article titled, Theory of optical transitions in curved chromophores
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Journal Articles

Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au

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R. Capelli, N. Mahne, K. Koshmak, A. Giglia, B. P. Doyle, S. Mukherjee, S. Nannarone, L. Pasquali
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 024201 (2016)
https://doi.org/10.1063/1.4956452
Published: July 2016
View article titled, Quantitative resonant soft x-ray reflectivity of ultrathin anisotropic organic layers: Simulation and experiment of PTCDA on Au
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Journal Articles

Theory of optical transitions in π-conjugated macrocycles

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Max Marcus, Jaymee Coonjobeeharry, William Barford
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 154102 (2016)
https://doi.org/10.1063/1.4946794
Published: April 2016
View article titled, Theory of optical transitions in π-conjugated macrocycles
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Journal Articles

Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments

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Thomas-C. Jagau, Anna I. Krylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 054113 (2016)
https://doi.org/10.1063/1.4940797
Published: February 2016
View article titled, Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
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Includes: Supplementary data
Journal Articles

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

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Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella, Giovanni Onida, Cristiana Di Valentin, Gianfranco Pacchioni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 134702 (2015)
https://doi.org/10.1063/1.4931805
Published: October 2015
View article titled, Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides
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Journal Articles

Interacting He and Ar atoms: Revised theoretical interaction potential, dipole moment, and collision-induced absorption spectra

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Wilfried Meyer, Lothar Frommhold
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 114313 (2015)
https://doi.org/10.1063/1.4931377
Published: September 2015
View article titled, Interacting He and Ar atoms: Revised theoretical interaction potential, dipole moment, and collision-induced absorption spectra
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Journal Articles

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

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Matteo Gerosa, Cristiana Di Valentin, Carlo Enrico Bottani, Giovanni Onida, Gianfranco Pacchioni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 111103 (2015)
https://doi.org/10.1063/1.4931405
Published: September 2015
View article titled, Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
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