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Authors: B. Wang, W. Chu, Y. Wu, D. Casanova, W. A. Saidi, and O. V. Prezhdo
Title: Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale
Journal: The Journal of Physical Chemistry Letters
Volume: 13
Pages: 5946-5952
Year: 2022
DOI: 10.1021/acs.jpclett.2c01452
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Authors: P. Andrade, J. M. Matxain, A. Correa
Title: Ru-CatalyzedCH Hydroxylationof Tyrosine-ContainingDi-andTripeptidestowardtheAssemblyof L-DOPA Derivatives
Journal: Adv. Synth. Catal.
Volume: 364
Pages:2072-2079
Year: 2022
DOI: 10.1002/adsc.202200234
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Authors: Karina G. Madrigal-Carrillo, Juan I. Rodríguez, Martha L. Hernández-Pichardo, Elisa Jimenez-Izal
Title: Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study
Journal: Appl. Surf. Sci.
Volume: 599
Pages: 154052-154058
Year: 2022
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Title: Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions
Journal: J. Chem. Phys.
Volume: 156
Pages: 214102
Year: 2022
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Title: Natural range separation of the Coulomb hole
Journal: J. Chem. Phys.
Volume: 156
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Year: 2022
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Title: A Chirality-Based Quantum Leap
Journal: ACS Nano
Year: 2022
Volume: 16
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DOI: 10.1021/acsnano.1c01347
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Title: Does the composition in PtGe clusters play any role in fighting CO poisoning?
Journal: J. Chem. Phys.
Year: 2022
Volume: 156
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Title: Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters
Journal: J. Phys. Chem. B
Volume: 126
Pages: 2959 – 2967
Year: 2022
DOI: 10.1021/acs.jpcb.1c09911
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Title: Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics
Journal: Cell Reports Physical Science
Volume: 3
Pages: 100841
Year: 2022
DOI: 10.1016/j.xcrp.2022.100841
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Title: Metal–Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis
Journal: Journal of Physical Chemistry Letters
Volume: 13
Pages: 2264-2272
Year: 2022
DOI: 10.1021/acs.jpclett.1c04242
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Authors: M. Irigoyen, J. M. Matxain, F. Ruiperez
Title: Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
Journal: Frontiers in Materials
Volume: 9
Pages: 859482
Year: 2022
DOI: 10.3389/fmats.2022.859482
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Authors: Choluj M, Alam M.M., Beerepoot M.T.P., Sitkiewicz S., Matito E., Ruud K., Zalesny R.
Title: Choosing Bad Versus Worse: Predictions of Two-photon Absorption Strengths Based on Popular Density Functional Approximations.
Journal: J. Chem. Theory Comput.
Volume: 18
Pages: 1046-1060
Year: 2022
DOI: 10.1021/acs.jctc.1c01056
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Title: Aza-triangulene: on-surface synthesis and electronic and magnetic properties
Journal: Journal of the American Chemical Society
Volume: 144
Pages: 4522–4529
Year: 2022
DOI: 10.1021/jacs.1c12618
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Title: Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach
Journal: Physical Chemistry Chemical Physics
Volume: 24
Pages: 5929-5938
Year: 2022
DOI: 10.1039/D1CP05730H
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Title: Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2
Journal: ChemPhysChem
Volume: 23
Pages: e202100773
Year: 2022
DOI: 10.1002/cphc.202100773
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Title: Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding
Journal: Science
Volume: 375
Pages: 198-202
Year: 2022
DOI: 10.1126/science.abl5470
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Title: Simple evaluation of dynamic disorder effects on exciton transport
Journal: The Journal of Chemical Physics
Volume: 156
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Year: 2022
DOI: 10.1063/5.0078406
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Title: Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation
Journal: Computation
Volume: 10
Pages: 18
Year: 2022
DOI: 10.3390/computation10020018
- Authors: M. Lv, X. Lu, Y. Jiang, M. E. Sandoval-Salinas, D. Casanova, H. Sun, Z. Sun, J. Xu, Y. Yang, J. Chen
Title: Near-Unity Triplet Generation Promoted via Spiro-Conjugation
Journal: Angewandte Chemie International Edition
Volume: 61
Pages: e202113190
Year: 2022
DOI: 10.1002/anie.202113190
- Authors: R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, C. Tonnelé, L. Muccioli, F. Castet, S. Swaraj, B. H. Lessard
Title: Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors
Journal: Journal of Materials Chemistry C
Volume: 10
Pages: 485-495
Year: 2022
DOI: 10.1039/d1tc05238a
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Title: Restricted active space configuration interaction methods for strong correlation: Recent developments
Journal: WIREs Computational Molecular Science
Volume: 12
Pages: e1561
Year: 2022
DOI: 10.1002/wcms.1561
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