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Distinct Electron Conductance Regimes in Bacterial Decaheme Cytochromes.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 23, p. 6805, doi. 10.1002/anie.201800294
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5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State ( This work was funded by the National Science Foundation (P.G.W.: CHE-0137627; A.I.K.: CAREER CHE-0094116). Additional support was provided by the Petroleum Research Fund, administered by the American Chemical Society (P.G.W. and A.I.K.), and the Camille and Henry Dreyfus New Faculty Awards and Alfred P. Sloan Programs (A.I.K.). )
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- Angewandte Chemie, 2004, v. 116, n. 6, p. 760, doi. 10.1002/ange.200352990
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Titelbild: 5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State (Angew. Chem. 6/2004).
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- Angewandte Chemie, 2004, v. 116, n. 6, p. 663, doi. 10.1002/ange.200490009
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5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State ( This work was funded by the National Science Foundation (P.G.W.: CHE-0137627; A.I.K.: CAREER CHE-0094116). Additional support was provided by the Petroleum Research Fund, administered by the American Chemical Society (P.G.W. and A.I.K.), and the Camille and Henry Dreyfus New Faculty Awards and Alfred P. Sloan Programs (A.I.K.). )
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- Angewandte Chemie International Edition, 2004, v. 43, n. 6, p. 742, doi. 10.1002/anie.200352990
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Cover Picture: 5-Dehydro-1,3-quinodimethane: A Hydrocarbon with an Open-Shell Doublet Ground State (Angew. Chem. Int. Ed. 6/2004).
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- Angewandte Chemie International Edition, 2004, v. 43, n. 6, p. 647, doi. 10.1002/anie.200490009
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- Article
Frontiers in Multiscale Modeling of Photoreceptor Proteins.
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- Photochemistry & Photobiology, 2021, v. 97, n. 2, p. 243, doi. 10.1111/php.13372
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X-ray transient absorption reveals the <sup>1</sup>A<sub>u</sub> (nπ*) state of pyrazine in electronic relaxation.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-25045-0
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libwfa: Wavefunction analysis tools for excited and open‐shell electronic states.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 4, p. 1, doi. 10.1002/wcms.1595
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The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 2, p. 1, doi. 10.1002/wcms.1546
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Q-Chem: an engine for innovation.
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- WIREs: Computational Molecular Science, 2013, v. 3, n. 3, p. 317, doi. 10.1002/wcms.1122
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Scientists must resist cancel culture.
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- Nachrichten aus der Chemie, 2022, v. 70, n. 2, p. 12, doi. 10.1002/nadc.20224120702
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- Article
The effects of resonance delocalization and the extent of π system on ionization energies of model fluorescent proteins chromophores.
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 18, p. 1258, doi. 10.1002/qua.24825
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Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians.
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- Journal of Computational Chemistry, 2023, v. 44, n. 3, p. 367, doi. 10.1002/jcc.26941
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- Article
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.
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- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 842, doi. 10.1002/jcc.24713
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Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations.
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- Journal of Computational Chemistry, 2016, v. 37, n. 12, p. 1059, doi. 10.1002/jcc.24293
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New algorithms for iterative matrix-free eigensolvers in quantum chemistry.
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- Journal of Computational Chemistry, 2015, v. 36, n. 5, p. 273, doi. 10.1002/jcc.23800
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Critical Social Justice Subverts Scientific Publishing.
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- European Review, 2023, v. 31, n. 5, p. 527, doi. 10.1017/S1062798723000327
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Front Cover.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. C1, doi. 10.1002/jcc.27362
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Two‐ and one‐photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 878, doi. 10.1002/jcc.27282
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- Article
Distinct Electron Conductance Regimes in Bacterial Decaheme Cytochromes.
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- Angewandte Chemie, 2018, v. 130, n. 23, p. 6921, doi. 10.1002/ange.201800294
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- Article
Calculations predict a stable molecular crystal of N<sub>8</sub>.
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- Nature Chemistry, 2014, v. 6, n. 1, p. 52, doi. 10.1038/nchem.1818
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Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds.
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- Nature Chemistry, 2012, v. 4, n. 4, p. 323, doi. 10.1038/nchem.1298
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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 26, p. 2293, doi. 10.1002/jcc.23377
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Effective fragment potential method in Q-CHEM: A guide for users and developers.
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- Journal of Computational Chemistry, 2013, v. 34, n. 12, p. 1060, doi. 10.1002/jcc.23223
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Q-Chem 2.0: a high-performance ab initio electronic structure program package.
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- Journal of Computational Chemistry, 2000, v. 21, n. 16, p. 1532, doi. 10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W
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Influence of the First Chromophore-Forming Residue on Photobleaching and Oxidative Photoconversion of EGFP and EYFP.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 20, p. 5229, doi. 10.3390/ijms20205229
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Politicizing science funding undermines public trust in science, academic freedom, and the unbiased generation of knowledge.
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- Frontiers in Research Metrics & Analytics, 2024, p. 1, doi. 10.3389/frma.2024.1418065
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