- Korol, Roman; Turner, Andrew C.; et al. (2025) Stable
isotope equilibria in the dihydrogen-water-methane-ethane-propane
system. Part 1: Path-integral calculations with CCSD(T) quality
potentials; Geochimica et Cosmochimica Acta; Vol. 396; 71-90; 10.1016/j.gca.2025.02.028
- Espinosa, Matthew R.; Guerrero, Fernando; et al. (2025) Slow
Electron Spin Relaxation at Ambient Temperatures with Copper Coordinated
by a Rigid Macrocyclic Ligand; Journal of the American Chemical
Society; 10.1021/jacs.5c00803
- Raviprolu, Varun Tej; Gregory, Aaron; et al. (2025) Confirmation
of Breslow’s hypothesis: A carbene stable in liquid water; Science
Advances; Vol. 11; No. 15; eadr9681; PMCID PMC11988420; 10.1126/sciadv.adr9681
- Lin, Dian-Zhao; Pan, Kai-Jui; et al. (2025) A
high-throughput experimentation platform for data-driven discovery in
electrochemistry; Science Advances; Vol. 11; No. 14; eadu4391; 10.1126/sciadv.adu4391
- Mondal, Arup and Fu, Gregory C. (2025) Photoinduced,
Copper-Catalyzed Enantioconvergent Synthesis of β-Aminoalcohol
Derivatives; Journal of the American Chemical Society; Vol. 147;
No. 13; 10859-10863; 10.1021/jacs.5c02417
- Le, Linh N. V.; He, Tianyi; et al. (2025) Molybdenum–Iron–Sulfur
Cluster with a Bridging Carbide Ligand as a Partial FeMoco Model: CO
Activation, EPR Studies, and Bonding Insight; Journal of the
American Chemical Society; Vol. 147; No. 13; 11216-11226; PMCID
PMC11969536; 10.1021/jacs.4c17893
- Begušić, Tomislav and Chan, Garnet Kin-Lic (2025) Real-Time
Operator Evolution in Two and Three Dimensions via Sparse Pauli
Dynamics; PRX Quantum; Vol. 6; No. 2; 020302; 10.1103/prxquantum.6.020302
- Liu, Cheng-Hao and Perepichka, Dmytro F. (2025) Bilayer
covalent organic frameworks take a twist; Nature Chemistry; Vol. 17;
No. 4; 471-472; 10.1038/s41557-025-01782-3
- Jacobson, Greta M.; Cheng, Lixue; et al. (2025) Machine
Learning Approaches for Developing Potential Surfaces: Applications to
OH⁻(H₂O)ₙ (n = 1–3) Complexes; Journal of Physical Chemistry A; 10.1021/acs.jpca.4c08826
- Brinkley, Sarah; Gallo-Franco, Jenny J.; et al. (2025) The state
of food composition databases: data attributes and FAIR data
harmonization in the era of digital innovation; Frontiers in
Nutrition; Vol. 12; 10.3389/fnut.2025.1552367
- Buccheri, Alexander; Li, Rui; et al. (2025) Periodic
GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the
Klopman–Ohno Function; Journal of Chemical Theory and Computation;
Vol. 21; No. 4; 1615–1625; 10.1021/acs.jctc.4c01234
- Du, Wan; Fan, Xue; et al. (2025) Re
enhancement effects: Development of a ReaxFFNiAlRe reactive force field
for Ni-based superalloys; Acta Materialia; Vol. 285; 120712; 10.1016/j.actamat.2025.120712
- Sianturi, Julinton; Weber, Fabienne; et al. (2025) Klebsiella
pneumoniae Glycoconjugate Vaccine Leads Based on Semi-Synthetic O1 and
O2ac Antigens; Angewandte Chemie International Edition; Vol. 64;
No. 7; e202419516; 10.1002/anie.202419516
- Nag, Abhijit; Butt, Abdul Mannan; et al. (2025) Polymorphism
of [Cu15(PhCH2CH2S)13(PPh3)6][BF4]2 and Double-Helical Assembly of
[Cu18H(PhCH2CH2S)14(PPh3)6Cl3]: Origin of Two Chiral Nanoclusters with
Triple-Helical Core from Intermediates; ACS Materials Letters; Vol.
7; No. 2; 442-449; 10.1021/acsmaterialslett.4c02148
- Cho, Hyungdo; Tong, Xiaoyu; et al. (2025) Synthesis
of tertiary alkyl amines via photoinduced copper-catalysed nucleophilic
substitution; Nature Chemistry; 10.1038/s41557-024-01692-w
- Zhang, Tiantong; Nian, Yao; et al. (2025) Mechanistic
insights into the evolution of Cu active center in acetylene
hydrochlorination; Journal of Catalysis; Vol. 442; 115926; 10.1016/j.jcat.2024.115926
- Musgrave, Charles B., III; Su, Jianjun; et al. (2025) Molecular
Strain Accelerates Electron Transfer for Enhanced Oxygen Reduction;
Journal of the American Chemical Society; Vol. 147; No. 4; 3786–3795; 10.1021/jacs.4c16637
- Li, Chenghan and Chan, Garnet K. (2025) Accurate
QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with
Applications to Enzyme Catalysis; Journal of Chemical Theory and
Computation; Vol. 21; No. 2; 803–816; 10.1021/acs.jctc.4c01698
- Shen, Yidi; Samwer, Konrad; et al. (2025) Phase
formation and phase stability for the homogenous and heterogeneous
amorphous metals versus the crystalline phase; Proceedings of the
National Academy of Sciences; Vol. 122; No. 4; e2404489122; 10.1073/pnas.2404489122
- Yang, Jason; Lal, Ravi G.; et al. (2025) Active
learning-assisted directed evolution; Nature Communications; Vol.
16; No. 1; 714; 10.1038/s41467-025-55987-8
- Osler, Skylar K.; Ballinger, Nathan A.; et al. (2025) The Role
of Torsion on the Force-Coupled Reactivity of a Fluorenyl Naphthopyran
Mechanophore; Journal of the American Chemical Society; 10.1021/jacs.4c18395
- Flor-López, Andrés F.; Matute, Ricardo A.; et al. (2025) Identifying
reactive normal modes and their effect on regioselectivity in
Myers–Saito and Schmittel cyclization of enyne–allenes: a combined
perspective between the reaction force constant and statistical
tools; Physical Chemistry Chemical Physics; Vol. 27; No. 2; 797-812;
10.1039/d4cp03431g
- Wu, Huang; Wang, Yu; et al. (2025) Dynamic
supramolecular snub cubes; Nature; Vol. 637; No. 8045; 347-353; 10.1038/s41586-024-08266-3
- Yang, Moon Young; Kim, Soo-Kyung; et al. (2025) Metabotropic
GABAB Receptor Activation Induced by G Protein Coupling; Journal of
the American Chemical Society; Vol. 147; No. 2; 1911 - 1919; 10.1021/jacs.4c14672
- Zhang, Jiahao; Fu, Xianbiao; et al. (2025) Tantalum-stabilized
ruthenium oxide electrocatalysts for industrial water electrolysis;
Science; Vol. 387; No. 6729; 48-55; 10.1126/science.ado9938
- Bottorff, Brandon; Lew, Michelle M.; et al. (2023) OH, HO₂,
and RO₂ radical chemistry in a rural forest environment: measurements,
model comparisons, and evidence of a missing radical sink;
Atmospheric Chemistry and Physics; Vol. 23; No. 18; 10287-10311; 10.5194/acp-23-10287-2023