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ACS Omega. 2025; 10(8):8665-8674.
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JACS Au. 2025; 5(2):902-912.
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Molecules. 2025; 30(4).
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Palakkal A, Mohamed S, Jiang J
Chem Bio Eng. 2025; 1(11):970-978.
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ZnH as a Precursor to Catalytically Active Ru-ZnH Heterometallic Complexes.
Pecharman A, Carpentier A, Lowe J, Macgregor S, Mahon M, Whittlesey M
Inorg Chem. 2025; 64(8):4043-4051.
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Paired Electrosynthesis at Interdigitated Microband Array Electrodes without Intentionally Added Electrolyte: C-C Coupling of Dicyanobenzenes with Methanol.
Liu T, McMullin C, Taylor J, Marken F
J Phys Chem C Nanomater Interfaces. 2025; 129(6):3014-3021.
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All-Atom Molecular Dynamics Simulations of Grafted Poly(,-dimethylaminoethyl methacrylate) Brushes.
Tippner S, Hernandez-Castillo D, Schacher F, Gonzalez L
J Phys Chem B. 2025; 129(7):2105-2114.
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Global and Local Shielding/Deshielding Variation in C and C Fullerenes Upon Reduction: Evaluation of Aromaticity, C-NMR and Anisotropy Patterns.
Charistos N, Lawrence S, Munoz-Castro A
Chemistry. 2025; 31(12):e202404182.
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Exploring the Capability of Mechanically Interlocked Molecules in Anion Recognition: A Computational Insight.
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ACS Phys Chem Au. 2025; 5(1):101-111.
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EPR Characterization of the BlsE Substrate Radical Offers Insight into the Determinants of Reaction Outcome that Distinguish Radical SAM Dioldehydratases from Dehydrogenases.
Ma B, Lee Y, Ruszczycky M, Ren D, Engstrom A, Liu H
J Am Chem Soc. 2025; 147(5):4111-4119.
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Anion-Directed Assembly of a Bimetallic Pd/Ag Nanocluster: Synthesis, Characterization, and HER Activity.
Ni Y, Pangal R, Pillay M, Chiu T, Kahlal S, Saillard J
Molecules. 2025; 30(2).
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NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO} Complexes.
Phung Q, Nam H, Austen V, Yanai T, Ghosh A
Inorg Chem. 2025; 64(4):1702-1710.
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Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes.
Dohmen R, Arnold S, Garrett J, Kempken B, Hartwig B, Schroder B
J Phys Chem A. 2025; 129(4):860-873.
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The Search for the Optimal Methodology for Predicting Fluorinated Cathinone Drugs NMR Chemical Shifts.
Makieieva N, Kupka T, Rahmonov O
Molecules. 2025; 30(1.
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Benchmark of Density Functional Theory in the Prediction of C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation.
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J Chem Theory Comput. 2025; 21(2):871-885.
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Carbon-Centered Reactivity in Carbodiphosphorane-Based Ligands Allowing for Redox-Non-Innocent Ligand/Ligand Dual Bond-Activation.
Schatz P, Xu W, Rynek S, Maser L, Heise N, Fuhr O
Angew Chem Int Ed Engl. 2025; 64(7):e202419786.
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Examining the Impact of Local Constraint Violations on Energy Computations in DFT.
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J Comput Chem. 2025; 46(1):e70005.
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Biomimetic [MFeS] Cubanes (M = V/Mo) as Catalysts for a Fischer-Tropsch-like Hydrocarbon Synthesis─A Computational Study.
Barchenko M, Malcomson T, OMalley P, de Visser S
Inorg Chem. 2024; 64(1):479-494.
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Cross-Dehydrogenative Coupling of Secondary Amines with Silanes Catalyzed by Agostic Iridium-NSi Species.
Padilla M, Batuecas M, Garcia-Orduna P, Fernandez I, Fernandez-Alvarez F
Inorg Chem. 2024; 64(1):255-267.
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