Cheap and Near Exact CASSCF with Large Active Spaces
Smith, James E. T, Mussard, Bastien, Holmes, Adam A, Sharma, Sandeep
Published in Journal of chemical theory and computation (14.11.2017)
Published in Journal of chemical theory and computation (14.11.2017)
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Journal Article
The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo
Xu, Shuang, Smith, James E T, Weber, J Mathias
Published in The Journal of chemical physics (14.07.2016)
Published in The Journal of chemical physics (14.07.2016)
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Journal Article
Electronic Spectra of Tris(2,2′-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os)
Xu, Shuang, Smith, James E. T, Gozem, Samer, Krylov, Anna I, Weber, J. Mathias
Published in Inorganic chemistry (19.06.2017)
Published in Inorganic chemistry (19.06.2017)
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Journal Article
Hydration of a Binding Site with Restricted Solvent Access: Solvatochromic Shift of the Electronic Spectrum of a Ruthenium Polypyridine Complex, One Molecule at a Time
Xu, Shuang, Smith, James E. T, Weber, J. Mathias
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.10.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.10.2016)
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Journal Article
Ligand Influence on the Electronic Spectra of Dicationic Ruthenium-Bipyridine-Terpyridine Complexes
Xu, Shuang, Smith, James E. T, Weber, J. Mathias
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.04.2016)
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Journal Article
Volatile Etch Species Produced during Thermal Al2O3 Atomic Layer Etching
Clancey, Joel W, Cavanagh, Andrew S, Smith, James E. T, Sharma, Sandeep, George, Steven M
Published in Journal of physical chemistry. C (09.01.2020)
Published in Journal of physical chemistry. C (09.01.2020)
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Journal Article
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification
Greene, Samuel M., Webber, Robert J., Smith, James E. T., Weare, Jonathan, Berkelbach, Timothy C.
Published in Journal of chemical theory and computation (13.12.2022)
Published in Journal of chemical theory and computation (13.12.2022)
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Journal Article
Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions in vacuo – deprotonation-induced Stark shifts
Zagorec-Marks, Wyatt, Smith, James E. T., Foreman, Madison M., Sharma, Sandeep, Weber, J. Mathias
Published in Physical chemistry chemical physics : PCCP (23.09.2020)
Published in Physical chemistry chemical physics : PCCP (23.09.2020)
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Journal Article
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification
Greene, Samuel M, Webber, Robert J, Smith, James E T, Weare, Jonathan, Berkelbach, Timothy C
Published in arXiv.org (12.10.2022)
Published in arXiv.org (12.10.2022)
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Paper
Journal Article
Intrinsic electronic spectra of cryogenically prepared protoporphyrin IX ions - deprotonation-induced Stark shifts
Zagorec-Marks, Wyatt, Smith, James E. T, Foreman, Madison M, Sharma, Sandeep, Weber, J. Mathias
Published in Physical chemistry chemical physics : PCCP (23.09.2020)
Published in Physical chemistry chemical physics : PCCP (23.09.2020)
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Journal Article
Cheap and near exact CASSCF with large active spaces
Smith, James E T, Holmes, Adam A, Mussard, Bastien, Sharma, Sandeep
Published in arXiv.org (29.08.2017)
Published in arXiv.org (29.08.2017)
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Paper
Journal Article
Volatile Etch Species Produced during Thermal Al 2 O 3 Atomic Layer Etching
Clancey, Joel W., Cavanagh, Andrew S., Smith, James E. T., Sharma, Sandeep, George, Steven M.
Published in Journal of physical chemistry. C (09.01.2020)
Published in Journal of physical chemistry. C (09.01.2020)
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Journal Article
Intrinsic photophysics of nitrophenolate ions studied by cryogenic ion spectroscopyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06078a
Dodson, Leah G, Zagorec-Marks, Wyatt, Xu, Shuang, Smith, James E. T, Weber, J. Mathias
Year of Publication 21.11.2018
Year of Publication 21.11.2018
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Journal Article
NetKet: A machine learning toolkit for many-body quantum systems
Carleo, Giuseppe, Choo, Kenny, Hofmann, Damian, Smith, James E.T., Westerhout, Tom, Alet, Fabien, Davis, Emily J., Efthymiou, Stavros, Glasser, Ivan, Lin, Sheng-Hsuan, Mauri, Marta, Mazzola, Guglielmo, Mendl, Christian B., van Nieuwenburg, Evert, O’Reilly, Ossian, Théveniaut, Hugo, Torlai, Giacomo, Vicentini, Filippo, Wietek, Alexander
Published in SoftwareX (01.07.2019)
Published in SoftwareX (01.07.2019)
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Journal Article
NetKet: A Machine Learning Toolkit for Many-Body Quantum Systems
Carleo, Giuseppe, Choo, Kenny, Hofmann, Damian, Smith, James E T, Westerhout, Tom, Alet, Fabien, Davis, Emily J, Efthymiou, Stavros, Glasser, Ivan, Sheng-Hsuan Lin, Mauri, Marta, Mazzola, Guglielmo, Mendl, Christian B, Evert van Nieuwenburg, O'Reilly, Ossian, Théveniaut, Hugo, Torlai, Giacomo, Wietek, Alexander
Published in arXiv.org (29.03.2019)
Published in arXiv.org (29.03.2019)
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Journal Article
Recent developments in the PySCF program package
Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S, Bogdanov, Nikolay A, Booth, George H, Chen, Jia, Zhi-Hao Cui, Janus Juul Eriksen, Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R, Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D, Motta, Mario, Mussard, Bastien, Pham, Hung Q, Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J, Ronca, Enrico, Sayfutyarova, Elvira, Scheurer, Maximilian, Schurkus, Henry F, Smith, James E T, Sun, Chong, Shi-Ning, Sun, Upadhyay, Shiv, Wagner, Lucas K, Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J, Wouters, Sebastian, Yang, Jun, Yu, Jason M, Zhu, Tianyu, Berkelbach, Timothy C, Sharma, Sandeep, Sokolov, Alexander, Chan, Garnet Kin-Lic
Published in arXiv.org (11.07.2020)
Published in arXiv.org (11.07.2020)
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Journal Article
Robust estimation of the intrinsic dimension of data sets with quantum cognition machine learning
Candelori, Luca, Abanov, Alexander G, Berger, Jeffrey, Hogan, Cameron J, Kirakosyan, Vahagn, Musaelian, Kharen, Samson, Ryan, Smith, James E. T, Villani, Dario, Wells, Martin T, Xu, Mengjia
Year of Publication 19.09.2024
Year of Publication 19.09.2024
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