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Journal Articles

Unphysical discontinuities, intruder states and regularization in GW methods

Open Access
Enzo Monino, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 231101 (2022)
https://doi.org/10.1063/5.0089317
Published: June 2022
View articletitled, Unphysical discontinuities, intruder states and regularization in GW methods
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Includes: Supplementary data
Journal Articles

Highly accurate HF dimer ab initio potential energy surface

Open Access
Roman I. Ovsyannikov, Vladimir Yu. Makhnev, Nikolai F. Zobov, Jacek Koput, Jonathan Tennyson, Oleg L. Polyansky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164305 (2022)
https://doi.org/10.1063/5.0083563
Published: April 2022
View articletitled, Highly accurate HF dimer ab initio potential energy surface
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Includes: Supplementary data
Journal Articles

Static and dynamic Bethe–Salpeter equations in the T-matrix approximation

Open Access
Pierre-François Loos, Pina Romaniello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164101 (2022)
https://doi.org/10.1063/5.0088364
Published: April 2022
View articletitled, Static and dynamic Bethe–Salpeter equations in the T-matrix approximation
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Includes: Supplementary data
Journal Articles

Learning structure-property relationship in crystalline materials: A study of lanthanide–transition metal alloys

Open Access
Tien-Lam Pham, Nguyen-Duong Nguyen, Van-Doan Nguyen, Hiori Kino, Takashi Miyake, Hieu-Chi Dam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 204106 (2018)
https://doi.org/10.1063/1.5021089
Published: May 2018
View articletitled, Learning structure-property relationship in crystalline materials: A study of lanthanide–transition metal alloys
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Journal Articles

Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

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Federico G. Pazzona, Giovanni Pireddu, Andrea Gabrieli, Alberto M. Pintus, Pierfranco Demontis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 194108 (2018)
https://doi.org/10.1063/1.5022860
Published: May 2018
View articletitled, Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation
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Includes: Supplementary data
Journal Articles

Machine learning of molecular properties: Locality and active learning

Free
Konstantin Gubaev, Evgeny V. Podryabinkin, Alexander V. Shapeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 241727 (2018)
https://doi.org/10.1063/1.5005095
Published: April 2018
View articletitled, Machine learning of molecular properties: Locality and active learning
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Journal Articles

The control of electron quantum trajectories on the high-order harmonic generation of CO and N2 molecules in the presence of a low frequency field

Available to Purchase
A. M. Koushki, R. Sadighi-Bonabi, M. Mohsen-Nia, E. Irani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 144306 (2018)
https://doi.org/10.1063/1.5018819
Published: April 2018
View articletitled, The control of electron quantum trajectories on the high-order harmonic generation of CO and N2 molecules in the presence of a low frequency field
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Journal Articles

Time delay in XUV/IR photoionization of H2O

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Vladislav V. Serov, Anatoli S. Kheifets
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 204303 (2017)
https://doi.org/10.1063/1.4993493
Published: November 2017
View articletitled, Time delay in XUV/IR photoionization of H2O
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Journal Articles

Structural determination and population transfer of 4-nitroanisole by broadband microwave spectroscopy and tailored microwave pulses

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Jack B. Graneek, Cristóbal Pérez, Melanie Schnell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 154306 (2017)
https://doi.org/10.1063/1.4991902
Published: October 2017
View articletitled, Structural determination and population transfer of 4-nitroanisole by broadband microwave spectroscopy and tailored microwave pulses
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Includes: Supplementary data
Journal Articles

Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids

Editor’s PickFree
Skanda Vivek, Eric R. Weeks
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134502 (2017)
https://doi.org/10.1063/1.4996733
Published: October 2017
View articletitled, Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids
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Journal Articles

Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure

Free
Oihana Galparsoro, Heriberto Fabio Busnengo, Joseba Iñaki Juaristi, Cédric Crespos, Maite Alducin, Pascal Larregaray
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 121103 (2017)
https://doi.org/10.1063/1.4997127
Published: September 2017
View articletitled, Communication: Hot-atom abstraction dynamics of hydrogen from tungsten surfaces: The role of surface structure
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Journal Articles

On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone

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Sérgio R. Domingos, Cristóbal Pérez, Melanie Schnell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 124310 (2017)
https://doi.org/10.1063/1.4997162
Published: September 2017
View articletitled, On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone
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Includes: Supplementary data
Journal Articles

High resolution quantum cascade laser spectroscopy of the simplest Criegee intermediate, CH2OO, between 1273 cm−1 and 1290 cm−1

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Yuan-Pin Chang, Anthony J. Merer, Hsun-Hui Chang, Li-Ji Jhang, Wen Chao, Jim Jr-Min Lin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 244302 (2017)
https://doi.org/10.1063/1.4986536
Published: June 2017
View articletitled, High resolution quantum cascade laser spectroscopy of the simplest Criegee intermediate, CH2OO, between 1273 cm−1 and 1290 cm−1
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Includes: Supplementary data
Journal Articles

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling

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Avijit Shee, Lucas Visscher, Trond Saue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 184107 (2016)
https://doi.org/10.1063/1.4966643
Published: November 2016
View articletitled, Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling
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Journal Articles

Broadband multi-resonant strong field coherence breaking as a tool for single isomer microwave spectroscopy

Free
A. O. Hernandez-Castillo, Chamara Abeysekera, Brian M. Hays, Timothy S. Zwier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 114203 (2016)
https://doi.org/10.1063/1.4962505
Published: September 2016
View articletitled, Broadband multi-resonant strong field coherence breaking as a tool for single isomer microwave spectroscopy
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Journal Articles

Communication: Analytical optimal pulse shapes obtained with the aid of genetic algorithms: Controlling the photoisomerization yield of retinal

Free
R. D. Guerrero, C. A. Arango, A. Reyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 031101 (2016)
https://doi.org/10.1063/1.4958968
Published: July 2016
View articletitled, Communication: Analytical optimal pulse shapes obtained with the aid of genetic algorithms: Controlling the photoisomerization yield of retinal
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Includes: Supplementary data
Journal Articles

Modification of chirped laser pulses via delayed rotational nonlinearity

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D. A. Romanov, J. H. Odhner, R. J. Levis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 124313 (2016)
https://doi.org/10.1063/1.4944527
Published: March 2016
View articletitled, Modification of chirped laser pulses via delayed rotational nonlinearity
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Journal Articles

Tracking the photodissociation probability of D 2 + induced by linearly chirped laser pulses

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András Csehi, Gábor J. Halász, Lorenz S. Cederbaum, Ágnes Vibók
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 074309 (2016)
https://doi.org/10.1063/1.4941847
Published: February 2016
View articletitled, Tracking the photodissociation probability of D 2 + induced by linearly chirped laser pulses
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Journal Articles

Phase-only laser control in the weak-field limit: Two-pulse control of IBr photofragmentation revisited

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Ashwani K. Tiwari, Niels E. Henriksen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 014306 (2016)
https://doi.org/10.1063/1.4939247
Published: January 2016
View articletitled, Phase-only laser control in the weak-field limit: Two-pulse control of IBr photofragmentation revisited
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Journal Articles

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

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Ajit J. Thakkar, Taozhe Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 144302 (2015)
https://doi.org/10.1063/1.4932594
Published: October 2015
View articletitled, How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?
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Includes: Supplementary data