Enrico Ronca - Related publications

Affiliations: 
2016-2017 Chemistry California Institute of Technology, Pasadena, CA 
 2017-2019 Theory Max-Planck Institute for the Structure and Dynamics of Matter 
 2019- Istituto per i Processi Chimico-Fisici Consiglio Nazionale delle Ricerche (CNR), Italy 
Area:
Theoretical Chemistry/Physics
Website:
https://eronca.wordpress.com
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2021 Marmolejo-Valencia AF, Mata-Pinzón Z, Amador-Bedolla C. Charge-transfer electronic states in organic solar cells: a TDDFT study. Physical Chemistry Chemical Physics : Pccp. 23: 16806-16815. PMID 34323261 DOI: 10.1039/d1cp00723h   
2021 Weng G, Vlček V. Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory. The Journal of Chemical Physics. 155: 054104. PMID 34364336 DOI: 10.1063/5.0058410   
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 Barrett BJ, Jimenez D, Klausen RS, Bragg AE. Intramolecular Photoinduced Charge Transfer and Recombination Dynamics in Vinylarene Terminated Organosilanes. The Journal of Physical Chemistry. B. PMID 34296881 DOI: 10.1021/acs.jpcb.1c01297   
2021 Akhtar P, Caspy I, Nowakowski PJ, Malavath T, Nelson N, Tan HS, Lambrev PH. Two-Dimensional Electronic Spectroscopy of a Minimal Photosystem I Complex Reveals the Rate of Primary Charge Separation. Journal of the American Chemical Society. PMID 34472838 DOI: 10.1021/jacs.1c05010   
2021 Mezzina Freitas LP, Feliciano GT. Atomic and Electronic Structure of Pilus from through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues. The Journal of Physical Chemistry. B. PMID 34292748 DOI: 10.1021/acs.jpcb.1c01185   
2021 Zahid S, Rasool A, Shehzad RA, Bhatti IA, Iqbal J. Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications. Journal of Molecular Modeling. 27: 237. PMID 34363112 DOI: 10.1007/s00894-021-04867-1   
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 Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of Chemical Theory and Computation. PMID 34264669 DOI: 10.1021/acs.jctc.1c00135   
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 Hammes-Schiffer S. Nuclear-electronic orbital methods: Foundations and prospects. The Journal of Chemical Physics. 155: 030901. PMID 34293877 DOI: 10.1063/5.0053576   
2021 Thomas JO, Sowa JK, Limburg B, Bian X, Evangeli C, Swett JL, Tewari S, Baugh J, Schatz GC, Briggs GAD, Anderson HL, Mol JA. Charge transport through extended molecular wires with strongly correlated electrons. Chemical Science. 12: 11121-11129. PMID 34522309 DOI: 10.1039/d1sc03050g   
2021 Mehboob MY, Hussain R, Irshad Z, Adnan M. Role of acceptor guests in tuning optoelectronic properties of benzothiadiazole core based non-fullerene acceptors for high-performance bulk-heterojunction organic solar cells. Journal of Molecular Modeling. 27: 226. PMID 34259943 DOI: 10.1007/s00894-021-04843-9   
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 Segalina A, Lebègue S, Rocca D, Piccinin S, Pastore M. Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations. Journal of Chemical Theory and Computation. 17: 5225-5238. PMID 34324810 DOI: 10.1021/acs.jctc.1c00354   
2021 Partovi-Azar P, Sebastiani D. Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation. Micromachines. 12. PMID 34200610 DOI: 10.3390/mi12060679   
2021 Wanigasekara S, Kattel B, Rudayni F, Chan WL. Extracting Electrons from Delocalized Excitons by Flattening the Energetic Pathway for Charge Separation. The Journal of Physical Chemistry Letters. 9047-9054. PMID 34516118 DOI: 10.1021/acs.jpclett.1c02228   
2021 Wiebeler C, Vollbrecht J, Neuba A, Kitzerow HS, Schumacher S. Unraveling the electrochemical and spectroscopic properties of neutral and negatively charged perylene tetraethylesters. Scientific Reports. 11: 16097. PMID 34373513 DOI: 10.1038/s41598-021-95551-0   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Garain BC, Samanta PK, Pati SK. Intersystem Crossing in Boron-Based Donor-Spiro-Acceptor Organic Chromophore: A Detailed Theoretical Study. The Journal of Physical Chemistry. A. PMID 34343011 DOI: 10.1021/acs.jpca.1c03729   
2021 Abarbanel OD, Hutchison GR. Machine learning to accelerate screening for Marcus reorganization energies. The Journal of Chemical Physics. 155: 054106. PMID 34364325 DOI: 10.1063/5.0059682   
2021 Elliott JD, Mosconi E, De Angelis F, Ambrosetti A, Umari P. Real Space-Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method. The Journal of Physical Chemistry Letters. 12: 7261-7269. PMID 34314589 DOI: 10.1021/acs.jpclett.1c01742   
2021 Ghosh A, Cederbaum LS, Gokhberg K. Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra. Chemical Science. 12: 9379-9385. PMID 34349910 DOI: 10.1039/d1sc01478a   
2021 Filatov M, Lee S, Choi CH. Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method. Journal of Chemical Theory and Computation. PMID 34319730 DOI: 10.1021/acs.jctc.1c00479   
2021 Li S, Jiang Y, Wang Y, Sanvito S, Hou S. In Situ Tuning of the Charge-Carrier Polarity in Imidazole-Linked Single-Molecule Junctions. The Journal of Physical Chemistry Letters. 7596-7604. PMID 34347489 DOI: 10.1021/acs.jpclett.1c01996   
2021 Ariyarathna IR. Ground and excited electronic structure analysis of XM (X = N, P and M = Li, Na) and their anions. Physical Chemistry Chemical Physics : Pccp. 23: 16206-16212. PMID 34304257 DOI: 10.1039/d1cp02273c   
2021 Ye S, Shi W, Liu Y, Li D, Yin H, Chi H, Luo Y, Ta N, Fan F, Wang X, Li C. Unassisted Photoelectrochemical Cell with Multimediator Modulation for Solar Water Splitting Exceeding 4% Solar-to-Hydrogen Efficiency. Journal of the American Chemical Society. PMID 34343431 DOI: 10.1021/jacs.1c00802   
2021 D'Souza F, Misra R, Bijesh S, Dawson A, Jang Y, MohanSingh KV. Charge-Transfer in Panchromatic Porphyrin-Tetracyanobuta-1,3-diene-Donor Conjugates: Switching the Role of Porphyrin in the Charge Separation Process. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34375474 DOI: 10.1002/chem.202102865   
2021 Lietard A, Verlet JRR, Slimak S, Jordan KD. Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study. The Journal of Physical Chemistry. A. PMID 34369146 DOI: 10.1021/acs.jpca.1c05586   
2021 Wu Z, Li L, Zhou X, Zhao X, Liu B. Kinetics and energetic analysis of the slow dispersive electron transfer from nano-TiO to O by diffusion reflectance and Laplace transform. Physical Chemistry Chemical Physics : Pccp. 23: 19901-19910. PMID 34525161 DOI: 10.1039/d1cp03135j   
2021 Kaiser W, Janković V, Vukmirović N, Gagliardi A. Nonequilibrium Thermodynamics of Charge Separation in Organic Solar Cells. The Journal of Physical Chemistry Letters. 12: 6389-6397. PMID 34232672 DOI: 10.1021/acs.jpclett.1c01817   
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 Roy R, Ghosal A, Roy AK. A simple effective ∆SCF method for computing optical gap in organic chromophores. Chemistry, An Asian Journal. PMID 34331415 DOI: 10.1002/asia.202100692   
2021 He S, Han Y, Guo J, Wu K. Entropy-Gated Thermally Activated Delayed Emission Lifetime in Phenanthrene-Functionalized CsPbBr Perovskite Nanocrystals. The Journal of Physical Chemistry Letters. 8598-8604. PMID 34468154 DOI: 10.1021/acs.jpclett.1c02547   
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 Mei Y, Chen Z, Yang W. Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The Journal of Physical Chemistry Letters. 7236-7244. PMID 34310157 DOI: 10.1021/acs.jpclett.1c01962   
2021 Mei Y, Chen Z, Yang W. Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory. The Journal of Physical Chemistry Letters. 7236-7244. PMID 34310157 DOI: 10.1021/acs.jpclett.1c01962   
2021 Yoshinaga M, Rocha WR. Theoretical Investigation of the 4,5-Dibromorodamine Methyl Ester (TH9402) Photosensitizer Used in Photodynamic Therapy: Photophysics, Reactions in the Excited State, and Interactions with DNA. The Journal of Physical Chemistry. B. PMID 34324360 DOI: 10.1021/acs.jpcb.1c05463   
2021 Díaz FR, Duan HG, Miller RJD, Thorwart M. Ultrafast Charge Transfer and Relaxation at a Donor-Acceptor Interface. The Journal of Physical Chemistry. B. PMID 34319718 DOI: 10.1021/acs.jpcb.1c03595   
2021 Sun HY, Li SX, Jiang H. Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO. Physical Chemistry Chemical Physics : Pccp. PMID 34312647 DOI: 10.1039/d1cp02049h   
2021 Park JS, Jung J, Lee S. Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites. The Journal of Physical Chemistry Letters. 7885-7891. PMID 34382798 DOI: 10.1021/acs.jpclett.1c02244   
2021 Pandey N, Mehata MS, Pant S, Tewari N. Structural, Electronic and NLO Properties of 6-aminoquinoline: A DFT/TD-DFT Study. Journal of Fluorescence. PMID 34427839 DOI: 10.1007/s10895-021-02788-z   
2021 Weng Q, Yang L, An Z, Chen P, Tzalenchuk A, Lu W, Komiyama S. Quasiadiabatic electron transport in room temperature nanoelectronic devices induced by hot-phonon bottleneck. Nature Communications. 12: 4752. PMID 34362908 DOI: 10.1038/s41467-021-25094-5   
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 Hossain MT, Das M, Ghosh J, Ghosh S, Giri PK. Understanding the interfacial charge transfer in the CVD grown BiOSe/CsPbBr nanocrystal heterostructure and its exploitation in superior photodetection: experiment theory. Nanoscale. 13: 14945-14959. PMID 34533165 DOI: 10.1039/d1nr04470b   
2021 Sharma MP, Jaffe RL, Panesi M. Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures. The Journal of Physical Chemistry. A. PMID 34369159 DOI: 10.1021/acs.jpca.1c04619   
2021 Liu Y, Aranda D, Santoro F. A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene. Physical Chemistry Chemical Physics : Pccp. PMID 34338704 DOI: 10.1039/d1cp00822f   
2021 Sagan CR, Garand E. Anion Resonances and Photoelectron Spectroscopy of the Tetracenyl Anion. The Journal of Physical Chemistry. A. PMID 34370462 DOI: 10.1021/acs.jpca.1c05938   
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 Dhindsa JS, Buguis FL, Anghel M, Gilroy JB. Band Gap Engineering in Acceptor-Donor-Acceptor Boron Difluoride Formazanates. The Journal of Organic Chemistry. PMID 34355898 DOI: 10.1021/acs.joc.1c01416