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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Rathnachalam S, Menger MFSJ, Faraji S. Influence of the Environment on Shaping the Absorption of Monomeric Infrared Fluorescent Proteins. The Journal of Physical Chemistry. B. 125: 2231-2240. PMID 33626280 DOI: 10.1021/acs.jpcb.0c10466   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Roy P, Sardjan AS, Cnossen A, Browne WR, Feringa BL, Meech SR. Excited State Structure Correlates with Efficient Photoconversion in Unidirectional Motors. The Journal of Physical Chemistry Letters. 3367-3372. PMID 33784091 DOI: 10.1021/acs.jpclett.1c00710   
2021 Bernard J, Al-Mogeeth A, Martin S, Montagne G, Joblin C, Dontot L, Spiegelman F, Rapacioli M. Experimental and theoretical study of photo-dissociation spectroscopy of pyrene dimer radical cations stored in a compact electrostatic ion storage ring. Physical Chemistry Chemical Physics : Pccp. PMID 33667290 DOI: 10.1039/d0cp05779g   
2021 Bernard J, Al-Mogeeth A, Martin S, Montagne G, Joblin C, Dontot L, Spiegelman F, Rapacioli M. Experimental and theoretical study of photo-dissociation spectroscopy of pyrene dimer radical cations stored in a compact electrostatic ion storage ring. Physical Chemistry Chemical Physics : Pccp. PMID 33667290 DOI: 10.1039/d0cp05779g   
2021 Zhang C, Sibert EL, Gruebele M. A phase diagram for energy flow-limited reactivity. The Journal of Chemical Physics. 154: 104301. PMID 33722023 DOI: 10.1063/5.0043665   
2021 Drobizhev M, Molina RS, Callis PR, Scott JN, Lambert GG, Salih A, Shaner NC, Hughes TE. Local Electric Field Controls Fluorescence Quantum Yield of Red and Far-Red Fluorescent Proteins. Frontiers in Molecular Biosciences. 8: 633217. PMID 33763453 DOI: 10.3389/fmolb.2021.633217   
2021 Secor M, Soudackov AV, Hammes-Schiffer S. Artificial Neural Networks as Mappings between Proton Potentials, Wave Functions, Densities, and Energy Levels. The Journal of Physical Chemistry Letters. 12: 2206-2212. PMID 33630595 DOI: 10.1021/acs.jpclett.1c00229   
2021 Li TE, Nitzan A, Subotnik JE. Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption. The Journal of Chemical Physics. 154: 094124. PMID 33685184 DOI: 10.1063/5.0037623   
2021 Reinot T, Khmelnitskiy A, Kell A, Jassas M, Jankowiak R. Exciton Lifetime Distributions and Population Dynamics in the FMO Protein Complex from . Acs Omega. 6: 5990-6008. PMID 33681637 DOI: 10.1021/acsomega.1c00286   
2021 Duran AT, Powis I, Holland DMP, Nicolas C, Bozek J, Trofimov AB, Grigoricheva EK, Skitnevskaya AD. Vibronic interaction in trans-dichloroethene studied by vibration- and angle-resolved photoelectron spectroscopy using 19-90 eV photon energy. The Journal of Chemical Physics. 154: 094303. PMID 33685139 DOI: 10.1063/5.0040049   
2021 Ashworth EK, Anstöter CS, Verlet JRR, Bull JN. Autodetachment dynamics of 2-naphthoxide and implications for astrophysical anion abundance. Physical Chemistry Chemical Physics : Pccp. 23: 5817-5823. PMID 33686387 DOI: 10.1039/d1cp00261a   
2021 Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094   
2021 Feng S, Wang YC, Liang W, Zhao Y. Vibrationally Resolved Absorption Spectra and Exciton Dynamics in Zinc Phthalocyanine Aggregates: Effects of Aggregation Lengths and Remote Exciton Transfer. The Journal of Physical Chemistry. A. PMID 33822626 DOI: 10.1021/acs.jpca.1c01271   
2021 Mazzone G, De Simone BC, Marino T, Russo N. Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy. The Journal of Chemical Physics. 154: 084113. PMID 33639755 DOI: 10.1063/5.0038326   
2021 Higgins JS, Lloyd LT, Sohail SH, Allodi MA, Otto JP, Saer RG, Wood RE, Massey SC, Ting PC, Blankenship RE, Engel GS. Photosynthesis tunes quantum-mechanical mixing of electronic and vibrational states to steer exciton energy transfer. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33688046 DOI: 10.1073/pnas.2018240118   
2021 Speelman T, Cunha AV, Kathir RK, Havenith RWA. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. Journal of Computational Chemistry. 42: 326-333. PMID 33616968 DOI: 10.1002/jcc.26458   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Mawa I, Panda AN. Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels. The Journal of Physical Chemistry. A. PMID 33818112 DOI: 10.1021/acs.jpca.1c02349   
2021 Ishizaki A, Fleming GR. Insights into Photosynthetic Energy Transfer Gained from Free-Energy Structure: Coherent Transport, Incoherent Hopping, and Vibrational Assistance Revisited. The Journal of Physical Chemistry. B. PMID 33724833 DOI: 10.1021/acs.jpcb.0c09847   
2021 Lambert C, Hoche J, Schreck MH, Holzapfel M, Schmiedel A, Selby J, Turkin A, Mitric R. Ultrafast Energy Transfer Dynamics in a Squaraine Heterotriad. The Journal of Physical Chemistry. A. PMID 33739846 DOI: 10.1021/acs.jpca.1c00349   
2021 Wang M, Hertzog M, Börjesson K. Polariton-assisted excitation energy channeling in organic heterojunctions. Nature Communications. 12: 1874. PMID 33767204 DOI: 10.1038/s41467-021-22183-3   
2021 Clark JA, Orłowski R, Derr JB, Espinoza EM, Gryko DT, Vullev VI. How does tautomerization affect the excited-state dynamics of an amino acid-derivatized corrole? Photosynthesis Research. PMID 33710530 DOI: 10.1007/s11120-021-00824-4   
2021 Xu J, Fan S, Xu L, Maruyama A, Fujitsuka M, Kawai K. Control of Triplet Blinking Using Cyclooctatetraene to Access the Dynamics of Biomolecules at the Single-Molecule Level. Angewandte Chemie (International Ed. in English). PMID 33783937 DOI: 10.1002/anie.202101606   
2021 Sipka G, Magyar M, Mezzetti A, Akhtar P, Zhu Q, Xiao Y, Han G, Santabarbara S, Shen JR, Lambrev PH, Garab G. Light-Adapted Charge-Separated State of Photosystem II: Structural and Functional Dynamics of the Closed Reaction Center. The Plant Cell. PMID 33793891 DOI: 10.1093/plcell/koab008   
2021 Canola S, Bagnara G, Dai Y, Ricci G, Calzolari A, Negri F. Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide. The Journal of Chemical Physics. 154: 124101. PMID 33810656 DOI: 10.1063/5.0045913   
2021 Sun J, Dai Y, Hou Y, Wu Q, Ma L, Zhao J, Wang B. Weakened Triplet-Triplet Annihilation of Diiodo-BODIPY Moieties without Influence on Their Intrinsic Triplet Lifetimes in Diiodo-BODIPY-Functionalized Pillar[5]arenes. The Journal of Physical Chemistry. A. PMID 33719445 DOI: 10.1021/acs.jpca.1c01088   
2021 Chen X, Pang J, Imran M, Li X, Zhao J, Li M. Charge separation, charge recombination and intersystem crossing in orthogonal naphthalimide-perylene electron donor/acceptor dyad. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 20: 69-85. PMID 33721237 DOI: 10.1007/s43630-020-00002-w   
2021 Zhan H, Wang Y, Li Z, Tang Z, Tian J, Fei X. Investigating the Influence of Electronic Effects of Functional Groups on the Fluorescence Mechanism of Probes in Water Samples. The Journal of Physical Chemistry. A. PMID 33823591 DOI: 10.1021/acs.jpca.1c00108   
2021 Kundu S, Makri N. Origin of vibrational features in the excitation energy transfer dynamics of perylene bisimide J-aggregates. The Journal of Chemical Physics. 154: 114301. PMID 33752338 DOI: 10.1063/5.0041514   
2021 Zhou B, Yang D, Xie D. Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D (v = 0): Theory assessing experiment. The Journal of Chemical Physics. 154: 114303. PMID 33752381 DOI: 10.1063/5.0046452   
2021 Ntombela T, Seupersad A, Maseko S, Ibeji CU, Tolufashe G, Maphumulo SI, Naicker T, Baijnath S, Maguire GEM, Govender T, Lamichhane G, Honarparvar B, Kruger HG. Mechanistic insight on the inhibition of D, D-carboxypeptidase from by -lactam antibiotics: an ONIOM acylation study. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 33719919 DOI: 10.1080/07391102.2021.1899052   
2021 Cairncross WB, Zhang JT, Picard LRB, Yu Y, Wang K, Ni KK. Assembly of a Rovibrational Ground State Molecule in an Optical Tweezer. Physical Review Letters. 126: 123402. PMID 33834818 DOI: 10.1103/PhysRevLett.126.123402   
2021 Niedzwiedzki DM. Photophysical properties of N719 and Z907 dyes, benchmark sensitizers for dye-sensitized solar cells, at room and low temperature. Physical Chemistry Chemical Physics : Pccp. PMID 33687384 DOI: 10.1039/d0cp06629j   
2021 Zhao G, Shi W, Yang Y, Ding Y, Li Y. Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives. The Journal of Physical Chemistry. A. PMID 33780249 DOI: 10.1021/acs.jpca.0c10799   
2021 Xu H, Cao W, Zhang J, Mo Y, Mi K, Yang Z, Zhang Q, Lu P. Mapping time-dependent quasi-energies of laser dressed helium. Optics Express. 29: 11342-11352. PMID 33820248 DOI: 10.1364/OE.422632   
2021 Klein J, Fleurat-Lessard P, Pilmé J. New insights in chemical reactivity from quantum chemical topology. Journal of Computational Chemistry. PMID 33660292 DOI: 10.1002/jcc.26504   
2021 Faraji E, Franzosi R, Mancini S, Pettini M. Energy transfer to the phonons of a macromolecule through light pumping. Scientific Reports. 11: 6591. PMID 33758269 DOI: 10.1038/s41598-021-85856-5   
2021 Matthaei CT, Mukhopadhyay DP, Fischer I. Photodissociation of Benzoyl Chloride: A Velocity Map Imaging Study Using VUV Detection of Chlorine Atoms. The Journal of Physical Chemistry. A. PMID 33819043 DOI: 10.1021/acs.jpca.0c11236   
2021 Leng C, You S, Si Y, Qin HM, Liu J, Huang WQ, Li K. Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance. The Journal of Physical Chemistry. A. PMID 33822612 DOI: 10.1021/acs.jpca.1c00739   
2021 Stuyver T, Shaik S. Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions. Journal of the American Chemical Society. PMID 33689334 DOI: 10.1021/jacs.1c00307   
2021 Zhang L, Shu Y, Sun S, Truhlar DG. Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence. The Journal of Chemical Physics. 154: 094310. PMID 33685154 DOI: 10.1063/5.0037878   
2021 Bustamante CM, Gadea ED, Horsfield A, Todorov TN, González Lebrero MC, Scherlis DA. Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics. Physical Review Letters. 126: 087401. PMID 33709735 DOI: 10.1103/PhysRevLett.126.087401   
2021 Cao W, Xantheas SS, Wang XB. Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH(HO): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + HO Reaction. The Journal of Physical Chemistry. A. PMID 33661632 DOI: 10.1021/acs.jpca.1c00848   
2021 Li J, Xu L, Garcia-Fernandez M, Nag A, Robarts HC, Walters AC, Liu X, Zhou J, Wohlfeld K, van den Brink J, Ding H, Zhou KJ. Unraveling the Orbital Physics in a Canonical Orbital System KCuF_{3}. Physical Review Letters. 126: 106401. PMID 33784112 DOI: 10.1103/PhysRevLett.126.106401   
2021 Mejuto-Zaera C, Weng G, Romanova M, Cotton SJ, Whaley KB, Tubman NM, Vlček V. Are multi-quasiparticle interactions important in molecular ionization? The Journal of Chemical Physics. 154: 121101. PMID 33810679 DOI: 10.1063/5.0044060   
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. The Journal of Chemical Physics. 154: 084124. PMID 33639760 DOI: 10.1063/5.0036976   
2021 Moritsugu K, Yamamoto N, Yonezawa Y, Tate SI, Fujisaki H. Path Ensembles for Pin1-Catalyzed Cis-Trans Isomerization of a Substrate Calculated by Weighted Ensemble Simulations. Journal of Chemical Theory and Computation. PMID 33769826 DOI: 10.1021/acs.jctc.0c01280   
2021 Belosludov RV, Nevonen DE, Nemykin VN. Accurate Prediction of the Excited States in the Fully Conjugated Porphyrin Tapes across the Full Spectral Range: A Story of the Interplay between π-π* and Intramolecular Charge-Transfer Transitions in Soft Chromophores. The Journal of Physical Chemistry. A. PMID 33734683 DOI: 10.1021/acs.jpca.1c00217