Search Results - "Shedge, Sapana"

Vibronic and Environmental Effects in Simulations of Optical Spectroscopy by Zuehlsdorff, Tim J, Shedge, Sapana V, Lu, Shao-Yu, Hong, Hanbo, Aguirre, Vincent P, Shi, Liang, Isborn, Christine M

“…Including both environmental and vibronic effects is important for accurate simulation of optical spectra, but combining these effects remains computationally…”
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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure by Wesolowski, Tomasz A, Shedge, Sapana, Zhou, Xiuwen

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Molecular polariton electroabsorption by Cheng, Chiao-Yu, Krainova, Nina, Brigeman, Alyssa N., Khanna, Ajay, Shedge, Sapana, Isborn, Christine, Yuen-Zhou, Joel, Giebink, Noel C.

“…We investigate electroabsorption (EA) in organic semiconductor microcavities to understand whether strong light-matter coupling non-trivially alters their…”
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Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores by Shedge, Sapana V, Zuehlsdorff, Tim J, Servis, Michael J, Clark, Aurora E, Isborn, Christine M

“…In the condensed phase, ions often create heterogeneous local environments around a solute, which may impart chemical reactivity or perturbations to…”
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Critical Study of the Charge Transfer Parameter for the Calculation of Interaction Energy Using the Local Hard–Soft Acid–Base Principle by Das, Susanta, Shedge, Sapana V, Pal, Sourav

“…Local hard–soft acid–base (HSAB) principle is semiquantitative in nature due to the presence of an ad hoc charge transfer parameter. The accuracy of HSAB…”
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Unraveling Excitonic Effects for the First Hyperpolarizabilities of Chromophore Aggregates by Kocherzhenko, Aleksey A, Shedge, Sapana V, Sosa Vazquez, Xochitl, Maat, Jessica, Wilmer, Jacob, Tillack, Andreas F, Johnson, Lewis E, Isborn, Christine M

“…Excitonic interactions often significantly affect the optoelectronic properties of molecular materials. However, their role in determining the nonlinear…”
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Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153 by Sapana V. Shedge, Xiuwen Zhou, Tomasz A. Wesolowski

“…Recent application of the Frozen-Density Embedding Theory based continuum model of the solvent, which is used for calculating solvatochromic shifts in the…”
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Noniterative Density Functional Response Approach: Application to Nonlinear Optical Properties of p-Nitroaniline and Its Methyl-Substituted Derivatives by Sophy, K. B, Shedge, Sapana V, Pal, Sourav

“…We report the effect of substitution, position of the substituent, and the symmetry on the nonlinear optical properties of p-nitroanline (PNA) and its…”
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Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory by Shedge, Sapana Vitthal, Wesolowski, Tomasz A.

“…Frozen‐density embedding theory (FDET) provides the formal framework for multilevel numerical simulations, such that a selected subsystem is described at the…”
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Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn−Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules by Shedge, Sapana V, Carmona-Espíndola, Javier, Pal, Sourav, Köster, Andreas M

“…We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the…”
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Axial H‑Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H‑Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol by Myers, Christopher A., Lu, Shao-Yu, Shedge, Sapana, Pyuskulyan, Arthur, Donahoe, Katherine, Khanna, Ajay, Shi, Liang, Isborn, Christine M.

“…The dynamics of the nuclei of both a chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous…”
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Molecular polariton electroabsorption by Cheng, Chiao-Yu, Krainova, Nina, Brigeman, Alyssa N., Khanna, Ajay, Shedge, Sapana, Isborn, Christine, Yuen-Zhou, Joel, Giebink, Noel C.

“…Abstract We investigate electroabsorption (EA) in organic semiconductor microcavities to understand whether strong light-matter coupling non-trivially alters…”
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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure by Wesolowski, Tomasz A, Shedge, Sapana, Zhou, Xiuwen

“…Wesolowski et al explore a frozen-density embedding strategy for multilevel simulations of electronic structure. Their exploration focuses on frozen-density…”
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How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations? by Humbert-Droz, Marie, Zhou, Xiuwen, Shedge, Sapana V., Wesolowski, Tomasz A.

“…According to Frozen-Density Embedding Theory, any observable evaluated for the embedded species is a functional of the frozen density ( ρ B —the density…”
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Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane by Shedge, Sapana V., Pal, Sourav, Köster, Andreas M.

“…The temperature dependence and frequency dispersion of dipole-quadrupole polarizability of adamantane(C10H16) and P4 have been studied using ADPT in…”
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Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn–Sham approach for calculation of dipole–quadrupole polarizability by Shedge, Sapana V., Pal, Sourav, Köster, Andreas M.

“…[Display omitted] ► For the first time two noniterative approaches for dipole–quadrupole polarizability are studied. ► One is auxiliary density pertubation…”
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Behaviour of density functional theory for electric response properties at distorted geometries of molecules by Shedge, Sapana V., Joshi, Sayali P., Pal, Sourav

“…The role of exchange–correlation is well known for accurate calculations of electric response properties. The exchange–correlation functional in density…”
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