Shruti Patil, Ph.D. - Related publications

2011 Electrical Engineering University of Minnesota, Twin Cities, Minneapolis, MN 
Electronics and Electrical Engineering, Computer Engineering
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Williams AE, Hammer NI, Tschumper GS. Relative energetics of CHCHO, CHCHOH, and CHCHOH radical products from ethanol dehydrogenation. The Journal of Chemical Physics. 155: 114306. PMID 34551536 DOI: 10.1063/5.0062809   
2021 Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
2021 Hisama K, Orimoto Y, Pomogaeva A, Nakatani K, Aoki Y. Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules. The Journal of Chemical Physics. 155: 044110. PMID 34340364 DOI: 10.1063/5.0050096   
2021 David G, Irons TJP, Fouda AEA, Furness JW, Teale AM. Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches. Journal of Chemical Theory and Computation. 17: 5492-5508. PMID 34517708 DOI: 10.1021/acs.jctc.1c00236   
2021 Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z   
2021 Rizzi A, Carloni P, Parrinello M. Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. The Journal of Physical Chemistry Letters. 9449-9454. PMID 34555284 DOI: 10.1021/acs.jpclett.1c02135   
2021 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908   
2021 Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3   
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
2021 Marshburn RD, Ashley DC, Curtin GM, Sultana N, Liu C, Vinueza NR, Ison EA, Jakubikova E. Are all charge-transfer parameters created equally? A study of functional dependence and excited-state charge-transfer quantification across two dye families. Physical Chemistry Chemical Physics : Pccp. PMID 34505848 DOI: 10.1039/d1cp03383b   
2021 Carter-Fenk K, Lao KU, Herbert JM. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory. Accounts of Chemical Research. PMID 34550669 DOI: 10.1021/acs.accounts.1c00387   
2021 Zhang D, Truhlar DG. Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. Journal of Chemical Theory and Computation. PMID 34464113 DOI: 10.1021/acs.jctc.1c00679   
2021 Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The Journal of Physical Chemistry Letters. 12: 8470-8480. PMID 34449230 DOI: 10.1021/acs.jpclett.1c02299   
2021 Kennedy IR, Hodzic M. Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties. Entropy (Basel, Switzerland). 23. PMID 34441196 DOI: 10.3390/e23081056   
2021 Cheng E, Cocks D, McEachran RP. Ground-state energy of quasi-free positrons in non-polar fluids. The Journal of Chemical Physics. 155: 134103. PMID 34624968 DOI: 10.1063/5.0063440   
2021 Westermayr J, Maurer RJ. Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science. 12: 10755-10764. PMID 34447563 DOI: 10.1039/d1sc01542g   
2021 Helmich-Paris B, de Souza B, Neese F, Izsák R. An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics. 155: 104109. PMID 34525816 DOI: 10.1063/5.0058766   
2021 Khan AU, Simiele EA, DeWerd LA. Monte Carlo-derived ionization chamber correction factors in therapeutic carbon ion beams. Physics in Medicine and Biology. PMID 34464949 DOI: 10.1088/1361-6560/ac226c   
2021 Dong F, Zhang S, Zhu J, Sun J. The Impact of the Integrated Development of AI and Energy Industry on Regional Energy Industry: A Case of China. International Journal of Environmental Research and Public Health. 18. PMID 34501536 DOI: 10.3390/ijerph18178946   
2021 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Espy M, Klasky M, James M, Moir D, Mendez J, Morneau R, Shurter R, Sedillo R, Volegov P, Gehring A. Spectral characterization of flash and high flux x-ray radiographic sources with a magnetic Compton spectrometer. The Review of Scientific Instruments. 92: 083102. PMID 34470406 DOI: 10.1063/5.0053184   
2021 Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291   
2021 Young TA, Johnston-Wood T, Deringer VL, Duarte F. A transferable active-learning strategy for reactive molecular force fields. Chemical Science. 12: 10944-10955. PMID 34476072 DOI: 10.1039/d1sc01825f   
2021 Chatterjee T, Thynell ST. Quantum Chemical Investigation of Perchloric Acid Decomposition Releasing Oxygen. The Journal of Physical Chemistry. A. PMID 34428052 DOI: 10.1021/acs.jpca.1c04433   
2021 Pham NNT, Han SH, Park JS, Lee SG. Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: -BSE Approaches. Nanomaterials (Basel, Switzerland). 11. PMID 34578610 DOI: 10.3390/nano11092293   
2021 Chen Z, Song J, Chen X, Zhou C, Wu W. -Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Accounts of Chemical Research. PMID 34615356 DOI: 10.1021/acs.accounts.1c00421   
2021 Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983   
2021 Barros EP, Ries B, Böselt L, Champion C, Riniker S. Recent developments in multiscale free energy simulations. Current Opinion in Structural Biology. 72: 55-62. PMID 34534706 DOI: 10.1016/   
2021 Li H, Wang X, Yuan K, Lv L, Li Z. Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-]imidazole-anthraquinone in the solid state. Physical Chemistry Chemical Physics : Pccp. PMID 34474457 DOI: 10.1039/d1cp00578b   
2021 Sun G, Wang XH, Li J, Yang BT, Gao Y, Geng Y. Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization. Scientific Reports. 11: 17686. PMID 34480055 DOI: 10.1038/s41598-021-97229-z   
2021 Knapen S, Kozaczuk J, Lin T. Migdal Effect in Semiconductors. Physical Review Letters. 127: 081805. PMID 34477426 DOI: 10.1103/PhysRevLett.127.081805   
2021 Hasyim MR, Mandadapu KK. A theory of localized excitations in supercooled liquids. The Journal of Chemical Physics. 155: 044504. PMID 34340382 DOI: 10.1063/5.0056303   
2021 Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280   
2021 Lacombe L, Maitra NT. Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 8554-8559. PMID 34464148 DOI: 10.1021/acs.jpclett.1c02020   
2021 Azad T, Torres HF, Auad ML, Elder T, Adamczyk AJ. Isolating key reaction energetics and thermodynamic properties during hardwood model lignin pyrolysis. Physical Chemistry Chemical Physics : Pccp. PMID 34541592 DOI: 10.1039/d1cp02917g   
2021 Feng M, Feng Y, Zhang T, Li J, Chen Q, Chi Q, Lei Q. Recent Advances in Multilayer-Structure Dielectrics for Energy Storage Application. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). e2102221. PMID 34519436 DOI: 10.1002/advs.202102221   
2021 Sršeň Š, Slavíček P. Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy. Journal of Chemical Theory and Computation. PMID 34542278 DOI: 10.1021/acs.jctc.1c00749   
2021 Hossain MD, Borman T, Oses C, Esters M, Toher C, Feng L, Kumar A, Fahrenholtz WG, Curtarolo S, Brenner D, LeBeau JM, Maria JP. Entropy Landscaping of High-Entropy Carbides. Advanced Materials (Deerfield Beach, Fla.). e2102904. PMID 34476849 DOI: 10.1002/adma.202102904   
2021 Hess P. Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table. Nanoscale Horizons. PMID 34494064 DOI: 10.1039/d1nh00113b   
2021 Maity S, Sarngadharan P, Daskalakis V, Kleinekathöfer U. Time-dependent atomistic simulations of the CP29 light-harvesting complex. The Journal of Chemical Physics. 155: 055103. PMID 34364345 DOI: 10.1063/5.0053259   
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Bickelhaupt FM, P Freitas M, Fonseca Guerra C. Dipolar repulsion in α-halocarbonyl compounds revisited. Physical Chemistry Chemical Physics : Pccp. PMID 34528039 DOI: 10.1039/d1cp02502c   
2021 Bhattacharya D, Shamasundar KR, Emmanouilidou A. Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes. The Journal of Physical Chemistry. A. PMID 34477371 DOI: 10.1021/acs.jpca.1c04613   
2021 Lozano AI, Costa F, Ren X, Dorn A, Álvarez L, Blanco F, Limão-Vieira P, García G. Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact. International Journal of Molecular Sciences. 22. PMID 33925653 DOI: 10.3390/ijms22094601   
2021 Sifain AE, Lystrom L, Messerly RA, Smith JS, Nebgen B, Barros K, Tretiak S, Lubbers N, Gifford BJ. Predicting phosphorescence energies and inferring wavefunction localization with machine learning. Chemical Science. 12: 10207-10217. PMID 34447529 DOI: 10.1039/d1sc02136b