Search Results - "Roychoudhury, Subhayan"

Neutral excitation density-functional theory: an efficient and variational first-principles method for simulating neutral excitations in molecules by Roychoudhury, Subhayan, Sanvito, Stefano, O’Regan, David D.

“…We introduce neutral excitation density-functional theory (XDFT), a computationally light, generally applicable, first-principles technique for calculating…”
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Synchrotron-based techniques for characterizing STCH water-splitting materials by Shulda, Sarah, Bell, Robert T., Strange, Nicholas A., Metzroth, Lucy, Heinselman, Karen N., Sainio, Sami, Roychoudhury, Subhayan, Prendergast, David, McDaniel, Anthony H., Ginley, David S.

“…Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount…”
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Unleashing the Potential of Fast Charging Batteries: Leveraging Anion Redox Chemistry in Ni- and Co-Free Cathodes by Nagarajan, Sudhan, Roychoudhury, Subhayan, Weiland, Conan, Meira, Debora Motta, Balasubramanian, Mahalingam, Prendergast, David, Hwang, Sooyeon, Arava, Leela Mohana Reddy

“…Designing Li-ion battery cathodes free of critical raw materials such as Co and Ni has a huge technological and societal impact. Although anion redox-based…”
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CuBi2O4: Electronic Structure, Optical Properties, and Photoelectrochemical Performance Limitations of the Photocathode by Cooper, Jason K, Zhang, Zemin, Roychoudhury, Subhayan, Jiang, Chang-Ming, Gul, Sheraz, Liu, Yi-Sheng, Dhall, Rohan, Ceballos, Alejandro, Yano, Junko, Prendergast, David, Reyes-Lillo, Sebastian E

“…As CuBi2O4 is an emerging p-type semiconductor for applications as a photocathode in photoelectrochemical (PEC) solar fuel production, there is much to be…”
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Excitonic Effects in X‑ray Absorption Spectra of Fluoride Salts and Their Surfaces by Sanz-Matias, Ana, Roychoudhury, Subhayan, Feng, Xuefei, Yang, Feipeng, Kao, Li Cheng, Zavadil, Kevin R., Guo, Jinghua, Prendergast, David

“…Given their natural abundance and thermodynamic stability, fluoride salts may appear as evolving components of electrochemical interfaces in Li-ion batteries…”
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Investigating the Electronic Structure of Prospective Water-Splitting Oxide BaCe 0.25 Mn 0.75 O 3−δ before and after Thermal Reduction by Roychoudhury, Subhayan, Shulda, Sarah, Goyal, Anuj, Bell, Robert T., Sainio, Sami, Strange, Nicholas A., Park, James Eujin, Coker, Eric N., Lany, Stephan, Ginley, David S., Prendergast, David

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Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts by Roychoudhury, Subhayan, Zhuo, Zengqing, Qiao, Ruimin, Wan, Liwen, Liang, Yufeng, Pan, Feng, Chuang, Yi-de, Prendergast, David, Yang, Wanli

“…Investigation of Li metal and ionic compounds through experimental and theoretical spectroscopy has been of tremendous interest due to their prospective…”
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Design Principles of Diketopyrrolopyrrole‐Thienopyrrolodione Acceptor 1 –Acceptor 2 Copolymers by Erhardt, Andreas, Hungenberg, Julian, Chantler, Paul, Kuhn, Meike, Huynh, Thanh Tung, Hochgesang, Adrian, Goel, Mahima, Müller, Christian J., Roychoudhury, Subhayan, Thomsen, Lars, Medhekar, Nikhil V., Herzig, Eva M., Prendergast, David, Thelakkat, Mukundan, McNeill, Christopher R.

“…Abstract The design principles of acceptor 1 –acceptor 2 copolymers featuring alternating diketopyrrolopyrrole (DPP) and thienopyrrolodione (TPD) moieties are…”
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Investigating the Electronic Structure of Prospective Water-Splitting Oxide BaCe0.25Mn0.75O3−δ before and after Thermal Reduction by Roychoudhury, Subhayan, Shulda, Sarah, Goyal, Anuj, Bell, Robert T., Sainio, Sami, Strange, Nicholas A., Park, James Eujin, Coker, Eric N., Lany, Stephan, Ginley, David S., Prendergast, David

“…BaCe0.25Mn0.75O3−δ (BCM), a non-stoichiometric oxide with a layered perovskite-like crystal structure, has recently emerged as a prospective contender for…”
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Design Principles of Diketopyrrolopyrrole‐Thienopyrrolodione Acceptor1–Acceptor2 Copolymers by Erhardt, Andreas, Hungenberg, Julian, Chantler, Paul, Kuhn, Meike, Huynh, Thanh Tung, Hochgesang, Adrian, Goel, Mahima, Müller, Christian J., Roychoudhury, Subhayan, Thomsen, Lars, Medhekar, Nikhil V., Herzig, Eva M., Prendergast, David, Thelakkat, Mukundan, McNeill, Christopher R.

“…The design principles of acceptor1–acceptor2 copolymers featuring alternating diketopyrrolopyrrole (DPP) and thienopyrrolodione (TPD) moieties are…”
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CuBi 2 O 4 : Electronic Structure, Optical Properties, and Photoelectrochemical Performance Limitations of the Photocathode by Cooper, Jason K., Zhang, Zemin, Roychoudhury, Subhayan, Jiang, Chang-Ming, Gul, Sheraz, Liu, Yi-Sheng, Dhall, Rohan, Ceballos, Alejandro, Yano, Junko, Prendergast, David, Reyes-Lillo, Sebastian E.

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Revealing Nanoscale Chemical Heterogeneities in Polycrystalline Mo‐BiVO 4 Thin Films by Eichhorn, Johanna, Reyes‐Lillo, Sebastian E., Roychoudhury, Subhayan, Sallis, Shawn, Weis, Johannes, Larson, David M., Cooper, Jason K., Sharp, Ian D., Prendergast, David, Toma, Francesca M.

“…Abstract The activity of polycrystalline thin film photoelectrodes is impacted by local variations of the material properties due to the exposure of different…”
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Revealing Nanoscale Chemical Heterogeneities in Polycrystalline Mo‐BiVO4 Thin Films by Eichhorn, Johanna, Reyes‐Lillo, Sebastian E., Roychoudhury, Subhayan, Sallis, Shawn, Weis, Johannes, Larson, David M., Cooper, Jason K., Sharp, Ian D., Prendergast, David, Toma, Francesca M.

“…The activity of polycrystalline thin film photoelectrodes is impacted by local variations of the material properties due to the exposure of different crystal…”
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Efficient core-excited state orbital perspective on calculating X-ray absorption transitions in determinant framework by Roychoudhury, Subhayan, Prendergast, David

“…X-ray absorption spectroscopy (XAS) is an explicit probe of the unoccupied electronic structure of materials and an invaluable tool for fingerprinting various…”
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CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering by Roychoudhury, Subhayan, Prendergast, David

“…Resonant Inelastic X-ray Scattering (RIXS), which probes the occupied and unoccupied electronic subspaces in an interrelated fashion, is one of the most…”
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Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal by Roychoudhury, Subhayan, Sanvito, Stefano

“…Phys. Rev. B 98, 125204 (2018) Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the…”
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Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions by Roychoudhury, Subhayan, Sanvito, Stefano

“…Phys. Rev. B 95, 085126 (2017) Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to…”
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Changes in polarization dictate necessary approximations for modeling electronic de-excitation intensity: an application to X-ray emission by Roychoudhury, Subhayan, Cunha, Leonardo A, Head-Gordon, Martin, Prendergast, David

“…We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on…”
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Excitonic effects in X-ray absorption spectra of fluoride salts and their surfaces by Sanz-Matias, Ana, Roychoudhury, Subhayan, Feng, Xuefei, Yang, Feipeng, Kao, Li Cheng, Zavadil, Kevin R, Guo, Jinghua, Prendergast, David

“…Operando X-ray absorption spectroscopy (XAS) can probe the electrode-electrolyte interface with single-digit nanometer depth resolution and offers a wealth of…”
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Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene by Roychoudhury, Subhayan, O'Regan, David D, Sanvito, Stefano

“…Phys. Rev. B 97, 205120 (2018) Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of…”
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