Search Results - "Laasner, Raul"

G0W0 band structure of CdWO4 by Laasner, Raul

“…The full quasiparticle band structure of CdWO4 is calculated within the single-shot GW (G0W0) approximation using maximally localized Wannier functions, which…”
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Modelling of decay kinetics of self-trapped exciton luminescence in CdWO4 under femtosecond laser excitation in absorption saturation conditions by Markov Sergey, Nagirnyi Vitali, Vasil’ev Andrey, Makhov Vladimir, Laasner Raul, Vielhauer Sebastian, Kirm Marco, Grigonis Rimantas, Sirutkaitis Valdas

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Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange by Lin, Kailai, TomHon, Patrick, Lehmkuhl, Sören, Laasner, Raul, Theis, Thomas, Blum, Volker

“…An in‐depth theoretical analysis of key chemical equilibria in Signal Amplification by Reversible Exchange (SABRE) is provided, employing density functional…”
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Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange by Lin, Kailai, TomHon, Patrick, Lehmkuhl, Sören, Laasner, Raul, Theis, Thomas, Blum, Volker

“…The front cover artwork is provided by the groups of Prof. Thomas Theis (North Carolina State University) Prof. Volker Blum (Duke University). The image shows…”
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Front Cover: Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange (ChemPhysChem 19/2021) by Lin, Kailai, TomHon, Patrick, Lehmkuhl, Sören, Laasner, Raul, Theis, Thomas, Blum, Volker

“…The Front Cover shows the reaction network of Signal Amplification by Reversible Exchange (SABRE), elucidated by density functional theory (DFT). More…”
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ELSI — An open infrastructure for electronic structure solvers by Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker

“…Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case…”
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ELSI — An open infrastructure for electronic structure solvers by Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker

“…Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case…”
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ELSI — An open infrastructure for electronic structure solvers by Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E., Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker

“…Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case…”
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MatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination by Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, Blum, Volker

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MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination by Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, Blum, Volker

“…The package presented here (MatD3) is intended to be a simple solution to make diverse datasets available individually and rapidly for reproducibility or other…”
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Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields by Zhou, Zijian, Yu, Jin, Colell, Johannes F. P, Laasner, Raul, Logan, Angus, Barskiy, Danila A, Shchepin, Roman V, Chekmenev, Eduard Y, Blum, Volker, Warren, Warren S, Theis, Thomas

“…Parahydrogen is an inexpensive and readily available source of hyperpolarization used to enhance magnetic resonance signals by up to four orders of magnitude…”
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Long-Lived 13 C 2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields by Zhou, Zijian, Yu, Jin, Colell, Johannes F P, Laasner, Raul, Logan, Angus, Barskiy, Danila A, Shchepin, Roman V, Chekmenev, Eduard Y, Blum, Volker, Warren, Warren S, Theis, Thomas

“…Parahydrogen is an inexpensive and readily available source of hyperpolarization used to enhance magnetic resonance signals by up to four orders of magnitude…”
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Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Micro-Tesla Fields by Zhou, Zijian, Yu, Jin, Colell, Johannes F. P., Laasner, Raul, Logan, Angus, Barskiy, Danila, Schepin, Roman, Chekmenev, Eduard Y., Blum, Volker, Warren, Warren S., Theis, Thomas

“…Parahydrogen is an inexpensive and readily available source of hyperpolarization used to enhance magnetic resonance signals by up to 4 orders of magnitude…”
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MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination by Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, Blum, Volker

“…The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of…”
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Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations by Laasner, Raul, Huhn, William, Colell, Johannes, Theis, Thomas, Yu, Victor, Warren, Warren, Blum, Volker

“…We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities…”
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ELSI -- An Open Infrastructure for Electronic Structure Solvers by Yu, Victor Wen-zhe, Campos, Carmen, Dawson, William, García, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P, Jacquelin, Mathias, Jia, Weile, Keçeli, Murat, Laasner, Raul, Li, Yingzhou, Lin, Lin, Lu, Jianfeng, Moussa, Jonathan, Roman, Jose E, Vázquez-Mayagoitia, Álvaro, Yang, Chao, Blum, Volker

“…Computer Physics Communications 256 (2020) 107459 Routine applications of electronic structure theory to molecules and periodic systems need to compute the…”
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