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Refinado por: Nome da Publicação: The Journal Of Chemical Physics remover
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21
Time-resolved photoelectron imaging of complex resonances in molecular nitrogen
Time-resolved photoelectron imaging of complex resonances in molecular nitrogen
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Time-resolved photoelectron imaging of complex resonances in molecular nitrogen

Fushitani, Mizuho ; Pratt, Stephen T. ; You, Daehyun ; Saito, Shu ; Luo, Yu ; Ueda, Kiyoshi ; Fujise, Hikaru ; Hishikawa, Akiyoshi ; Ibrahim, Heide ; Légaré, François ; Johnsson, Per ; Peschel, Jasper ; Simpson, Emma R. ; Olofsson, Anna ; Mauritsson, Johan ; Carpeggiani, Paolo Antonio ; Maroju, Praveen Kumar ; Moioli, Matteo ; Ertel, Dominik ; Shah, Ronak ; Sansone, Giuseppe ; Csizmadia, Tamás ; Dumergue, Mathieu ; Harshitha, N. G. ; Kühn, Sergei ; Callegari, Carlo ; Plekan, Oksana ; Di Fraia, Michele ; Danailov, Miltcho B. ; Demidovich, Alexander ; Giannessi, Luca ; Raimondi, Lorenzo ; Zangrando, Marco ; De Ninno, Giovanni ; Ribič, Primož Rebernik ; Prince, Kevin C.

The Journal of chemical physics, 2021-04, Vol.154 (14) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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22
Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices
Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices
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Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices

Yang, Han ; Govoni, Marco ; Galli, Giulia

The Journal of chemical physics, 2019-12, Vol.151 (22), p.224102 [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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23
Structure evolution of single-site Pt in a metal–organic framework
Structure evolution of single-site Pt in a metal–organic framework
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Structure evolution of single-site Pt in a metal–organic framework

Zhang, Biying ; Goh, Tian Wei ; Kobayashi, Takeshi ; Jing, Dapeng ; Wu, Xun ; Chen, Minda ; Huang, Wenyu

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

United States: American Institute of Physics (AIP)

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24
Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate
Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate
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Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate

Qian, Chen-Hui ; Zhang, Yue-Rou ; Yuan, Dao-Fu ; Wang, Lai-Sheng

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

United States: American Institute of Physics (AIP)

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25
Less is more: Sampling chemical space with active learning
Less is more: Sampling chemical space with active learning
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Less is more: Sampling chemical space with active learning

Smith, Justin S. ; Nebgen, Ben ; Lubbers, Nicholas ; Isayev, Olexandr ; Roitberg, Adrian E.

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241733-241733 [Periódico revisado por pares]

United States: American Institute of Physics

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26
Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy
Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy
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Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy

Shedge, Sapana V. ; Zuehlsdorff, Tim J. ; Khanna, Ajay ; Conley, Stacey ; Isborn, Christine M.

The Journal of chemical physics, 2021-02, Vol.154 (8) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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27
Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method
Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method
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Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method

Song, Chenchen ; Neaton, Jeffrey B. ; Martínez, Todd J.

The Journal of chemical physics, 2021-01, Vol.154 (1) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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28
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, Evgeny ; Gilbert, Andrew T. B. ; Feng, Xintian ; Mardirossian, Narbe ; White, Alec F. ; Coons, Marc P. ; Gan, Zhengting ; Kaliman, Ilya ; Kussmann, Jörg ; Lange, Adrian W. ; Levine, Daniel S. ; Plasser, Felix ; You, Zhi-Qiang ; Alguire, Ethan ; Andersen, Josefine H. ; Athavale, Vishikh ; Barton, Dennis ; Begam, Khadiza ; Behn, Andrew ; Carreras, Abel ; Chakraborty, Romit ; Chien, Alan D. ; Cofer-Shabica, Vale ; Dasgupta, Saswata ; de Wergifosse, Marc ; Diedenhofen, Michael ; Do, Hainam ; Fatehi, Shervin ; Goldey, Matthew ; Gulania, Sahil ; Gunina, Anastasia O. ; Jász, Ádám ; Kaduk, Benjamin ; Khistyaev, Kirill ; Klunzinger, Phil ; Koczor-Benda, Zsuzsanna ; Koh, Joong Hoon ; Kowalczyk, Tim ; Kue, Karl ; Kunitsa, Alexander ; Lefrancois, Daniel ; Lehtola, Susi ; Li, Yi-Pei ; Lin, Hung-Hsuan ; Liu, Fenglai ; Liu, Kuan-Yu ; Loipersberger, Matthias ; Manohar, Prashant ; Markovich, Thomas ; Maurer, Simon A. ; McLaughlin, Peter F. ; Menger, Maximilian F. S. J. ; Mewes, Stefanie A. ; Mullinax, J. Wayne ; Paul, Suranjan K. ; Pavošević, Fabijan ; Proynov, Emil I. ; Rask, Alan E. ; Richard, Ryan M. ; Rob, Fazle ; Scheele, Tarek ; Schneider, Matthias ; Sergueev, Nickolai ; Sharada, Shaama M. ; Skomorowski, Wojciech ; Stein, Christopher J. ; Tao, Zhen ; Tornai, Gábor J. ; Tsuchimochi, Takashi ; Veccham, Srimukh Prasad ; Wenzel, Jan ; Witte, Jon ; Yeganeh, Sina ; Zech, Alexander ; Zhang, Xing ; Zhang, Yu ; Coriani, Sonia ; DePrince, A. Eugene ; Dreuw, Andreas ; Furlani, Thomas R. ; Jagau, Thomas-C. ; Jung, Yousung ; Klamt, Andreas ; Lambrecht, Daniel S. ; McCurdy, C. William ; Neaton, Jeffrey B. ; Ochsenfeld, Christian ; Parkhill, John A. ; Peverati, Roberto ; Shao, Yihan ; Slipchenko, Lyudmila V. ; Steele, Ryan P. ; Thom, Alex J. W. ; Van Voorhis, Troy ; Wesolowski, Tomasz A. ; Whaley, K. Birgitta ; Zimmerman, Paul M. ; Head-Gordon, Martin ; Herbert, John M. ; Krylov, Anna I.

The Journal of chemical physics, 2021-08, Vol.155 (8), p.084801-084801 [Periódico revisado por pares]

United States: American Institute of Physics

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29
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
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Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

Hait, Diptarka ; Haugen, Eric A. ; Yang, Zheyue ; Oosterbaan, Katherine J. ; Leone, Stephen R. ; Head-Gordon, Martin

The Journal of chemical physics, 2020-10, Vol.153 (13) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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30
Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts
Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts
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Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

Singh, Varun ; Gupta, Nikita ; Hargenrader, George N. ; Askins, Erik J. ; Valentine, Andrew S. ; Kumar, Gaurav ; Mara, Michael W. ; Agarwal, Neeraj ; Li, Xiaosong ; Chen, Lin X. ; Cordones, Amy A. ; Glusac, Ksenija D.

The Journal of chemical physics, 2020-09, Vol.153 (12) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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