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Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principles
Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principles
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Photoluminescence, infrared, and Raman spectra of co-doped Si nanoparticles from first principles

Somogyi, Bálint ; Bruyer, Emilie ; Gali, Adam

The Journal of chemical physics, 2018-10, Vol.149 (15), p.154702-154702 [Periódico revisado por pares]

United States: American Institute of Physics

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Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer
Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer
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Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer

Yoder, Bruce L ; Bravaya, Ksenia B ; Bodi, Andras ; West, Adam H C ; Sztáray, Bálint ; Signorell, Ruth

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114303-114303 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Hydrogen bonded network properties in liquid formamide
Hydrogen bonded network properties in liquid formamide
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Hydrogen bonded network properties in liquid formamide

Bakó, Imre ; Megyes, Tünde ; Bálint, Szabolcs ; Chihaia, Viorel ; Bellissent-Funel, Marie-Claire ; Krienke, Hartmut ; Kopf, Andreas ; Suh, Soong-Hyuck

The Journal of chemical physics, 2010-01, Vol.132 (1), p.014506-014506-7 [Periódico revisado por pares]

United States: American Institute of Physics

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4
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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5
Quantum observable homotopy tracking control
Quantum observable homotopy tracking control
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Quantum observable homotopy tracking control

Rothman, Adam ; Ho, Tak-San ; Rabitz, Herschel

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134104-134104-8 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Ultraviolet photolysis of adenine: Dissociation via the π 1 σ state
Ultraviolet photolysis of adenine: Dissociation via the π 1 σ state
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Ultraviolet photolysis of adenine: Dissociation via the π 1 σ state

Nix, Michael G. D ; Devine, Adam L ; Cronin, Bríd ; Ashfold, Michael N. R

The Journal of chemical physics, 2007-03, Vol.126 (12), p.124312-124312-10 [Periódico revisado por pares]

American Institute of Physics

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7
Scattering study of the Ne + NeH+(v 0 = 0, j 0 = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface
Scattering study of the Ne + NeH+(v 0 = 0, j 0 = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface
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Scattering study of the Ne + NeH+(v 0 = 0, j 0 = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

Koner, Debasish ; Barrios, Lizandra ; González-Lezana, Tomás ; Panda, Aditya N.

The Journal of chemical physics, 2016-01, Vol.144 (3), p.034303-034303 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Structure optimization with stochastic density functional theory
Structure optimization with stochastic density functional theory
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Structure optimization with stochastic density functional theory

Chen, Ming ; Baer, Roi ; Rabani, Eran

The Journal of chemical physics, 2023-01, Vol.158 (2), p.024111-024111 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Time-dependent wave packet and quasiclassical trajectory study of the C ( P 3 ) + OH ( X Π 2 ) → CO ( X Σ 1 + ) + H ( S 2 ) reaction at the state-to-state level
Time-dependent wave packet and quasiclassical trajectory study of the C ( P 3 ) + OH ( X Π 2 ) → CO ( X Σ 1 + ) + H ( S 2 ) reaction at the state-to-state level
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Time-dependent wave packet and quasiclassical trajectory study of the C ( P 3 ) + OH ( X Π 2 ) → CO ( X Σ 1 + ) + H ( S 2 ) reaction at the state-to-state level

Bulut, Niyazi ; Zanchet, Alexandre ; Honvault, Pascal ; Bussery-Honvault, Béatrice ; Bañares, Luis

The Journal of chemical physics, 2009-05, Vol.130 (19), p.194303-194303-9 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces
Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces
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Quantum study of the CH3+ photodissociation in full-dimensional neural network potential energy surfaces

Mazo-Sevillano, Pablo del ; Aguado, Alfredo ; Goicoechea, Javier R. ; Roncero, Octavio

The Journal of chemical physics, 2024-05, Vol.160 (18) [Periódico revisado por pares]

United States: American Institute of Physics

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