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WIEN2k: An APW+lo program for calculating the properties of solids
WIEN2k: An APW+lo program for calculating the properties of solids
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WIEN2k: An APW+lo program for calculating the properties of solids

Blaha, Peter ; Schwarz, Karlheinz ; Tran, Fabien ; Laskowski, Robert ; Madsen, Georg K. H. ; Marks, Laurence D.

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074101-074101 [Periódico revisado por pares]

United States: American Institute of Physics

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Operators in quantum machine learning: Response properties in chemical space
Operators in quantum machine learning: Response properties in chemical space
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Operators in quantum machine learning: Response properties in chemical space

Christensen, Anders S. ; Faber, Felix A. ; von Lilienfeld, O. Anatole

The Journal of chemical physics, 2019-02, Vol.150 (6), p.064105-064105 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
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Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Yamamoto, Yoh ; Diaz, Carlos M. ; Basurto, Luis ; Jackson, Koblar A. ; Baruah, Tunna ; Zope, Rajendra R.

The Journal of chemical physics, 2019-10, Vol.151 (15), p.154105-154105 [Periódico revisado por pares]

Melville: American Institute of Physics

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4
Intermolecular interactions in optical cavities: An ab initio QED study
Intermolecular interactions in optical cavities: An ab initio QED study
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Intermolecular interactions in optical cavities: An ab initio QED study

Haugland, Tor S. ; Schäfer, Christian ; Ronca, Enrico ; Rubio, Angel ; Koch, Henrik

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094113-094113 [Periódico revisado por pares]

United States: American Institute of Physics

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5
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Zope, Rajendra R. ; Yamamoto, Yoh ; Diaz, Carlos M. ; Baruah, Tunna ; Peralta, Juan E. ; Jackson, Koblar A. ; Santra, Biswajit ; Perdew, John P.

The Journal of chemical physics, 2019-12, Vol.151 (21), p.214108-214108 [Periódico revisado por pares]

United States: American Institute of Physics

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6
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Reddy, Sandeep K. ; Straight, Shelby C. ; Bajaj, Pushp ; Huy Pham, C. ; Riera, Marc ; Moberg, Daniel R. ; Morales, Miguel A. ; Knight, Chris ; Götz, Andreas W. ; Paesani, Francesco

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194504-194504 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Influence of rectilinear vs radial advection on the yield of A + B → C reaction fronts: A comparison
Influence of rectilinear vs radial advection on the yield of A + B → C reaction fronts: A comparison
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Influence of rectilinear vs radial advection on the yield of A + B → C reaction fronts: A comparison

Brau, Fabian ; De Wit, A.

The Journal of chemical physics, 2020-02, Vol.152 (5), p.054716-054716 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Accuracy limit of rigid 3-point water models
Accuracy limit of rigid 3-point water models
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Accuracy limit of rigid 3-point water models

Izadi, Saeed ; Onufriev, Alexey V.

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074501-074501 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities
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Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities

Fischer, Eric W. ; Saalfrank, Peter

The Journal of chemical physics, 2021-03, Vol.154 (10), p.104311-104311 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Inferring properties of disordered chains from FRET transfer efficiencies
Inferring properties of disordered chains from FRET transfer efficiencies
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Inferring properties of disordered chains from FRET transfer efficiencies

Zheng, Wenwei ; Zerze, Gül H. ; Borgia, Alessandro ; Mittal, Jeetain ; Schuler, Benjamin ; Best, Robert B.

The Journal of chemical physics, 2018-03, Vol.148 (12), p.123329-123329 [Periódico revisado por pares]

United States: American Institute of Physics

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