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Characterization of Cytochrome P450-Mediated Bioactivation of a Compound Containing the Chemical Scaffold, 4,5-Dihydropyrazole-1-carboxylic acid-(4-chlorophenyl amide), to a Chemically Reactive p-Chlorophenyl Isocyanate Intermediate in Human Liver Microsomes
Chen, Hao, Zientek, Michael, Jalaie, Mehran, Zhang, Yanhua, Bigge, Christopher, Mutlib, Abdul
Published in Chemical research in toxicology (21.09.2009)
Published in Chemical research in toxicology (21.09.2009)
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Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment
Schaffner, Dorothee, Bellili, Ayad, Gerlach, Marius, Karaev, Emil, Mogren Al Mogren, Muneerah, Bozek, John, Fischer, Ingo, Hochlaf, Majdi
Published in The Journal of chemical physics (28.04.2025)
Published in The Journal of chemical physics (28.04.2025)
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Symmetric Halogen Bonding Is Preferred in Solution
Carlsson, Anna-Carin C, Gräfenstein, Jürgen, Budnjo, Adnan, Laurila, Jesse L, Bergquist, Jonas, Karim, Alavi, Kleinmaier, Roland, Brath, Ulrika, Erdélyi, Máté
Published in Journal of the American Chemical Society (28.03.2012)
Published in Journal of the American Chemical Society (28.03.2012)
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Assessment of the “6-31+G + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes
Yang, Yue, Weaver, Michael N, Merz, Kenneth M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.09.2009)
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Dehydrogenation of diborane on small Nbn+ clusters
Gan, Wen, Geng, Lijun, Huang, Benben, Hansen, Klavs, Luo, Zhixun
Published in Physical chemistry chemical physics : PCCP (20.03.2024)
Published in Physical chemistry chemical physics : PCCP (20.03.2024)
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Quelling the Geometry Factor Effect in Quantum Chemical Calculations of 13C NMR Chemical Shifts with the Aid of the pecG-n (n = 1, 2) Basis Sets
Rusakov, Yuriy Yu, Semenov, Valentin A., Rusakova, Irina L.
Published in International journal of molecular sciences (01.10.2024)
Published in International journal of molecular sciences (01.10.2024)
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The shortest Th–Th distance from a new type of quadruple bond
Hu, Han-Shi, Kaltsoyannis, Nikolas
Published in Physical chemistry chemical physics : PCCP (15.02.2017)
Published in Physical chemistry chemical physics : PCCP (15.02.2017)
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Solvated Nuclear–Electronic Orbital Structure and Dynamics
Wildman, Andrew, Tao, Zhen, Zhao, Luning, Hammes-Schiffer, Sharon, Li, Xiaosong
Published in Journal of chemical theory and computation (08.03.2022)
Published in Journal of chemical theory and computation (08.03.2022)
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Ruthenium (II) Complexes of CNC Pincers and Bipyridine in the Photocatalytic CO2 Reduction Reaction to CO Using Visible Light: Catalysis, Kinetics, and Computational Insights
Hunt, Leigh Anna, Das, Sanjit, Lamb, Robert W., Nugegoda, Dinesh, Curiac, Christine, Figgins, Matthew T., Lambert, Ethan C., Qu, Fengrui, Hammer, Nathan I., Delcamp, Jared H., Webster, Charles Edwin, Papish, Elizabeth T.
Published in ACS catalysis (05.05.2023)
Published in ACS catalysis (05.05.2023)
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Benchmarking Strategies of Sustainable Process Chemistry Development: Human-Based, Machine Learning, and Quantum Mechanics
Almeida, A. Filipa, Branco, Sofia, Carvalho, Luisa C. R., Dias, Andre Raposo Moreira, Leitão, Emília P. T., Loureiro, Rui M. S., Lucas, Susana D., Mendonça, Ricardo F., Oliveira, Rudi, Rocha, Inês L. D., Sardinha, Joao, Silva, Saúl, Sobral, Luís M. S., Lourenço, Nuno M. T., Valente, Pedro C.
Published in Organic process research & development (19.07.2024)
Published in Organic process research & development (19.07.2024)
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Investigating the Nonradiative Decay Pathway in the Excited State of Silepin Derivatives: A Study with Second-Order Multireference Perturbation Wavefunction Theory
Inai, Naoto, Yokogawa, Daisuke, Yanai, Takeshi
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.01.2021)
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Protobranching as repulsion-induced attraction: a prototype for geminal stabilization
Joyce, Justin P, Shores, Matthew P, Rappè, Anthony K
Published in Physical chemistry chemical physics : PCCP (07.08.2020)
Published in Physical chemistry chemical physics : PCCP (07.08.2020)
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