skip to main content
- Kim, Minho M.; Goddard, William A., III; et al. (2026) Understanding
the hydrated proton at the electrode–electrolyte interface;
Electrochimica Acta; Vol. 558; 148475; 10.1016/j.electacta.2026.148475
- Song, Yun; Zhu, Zhaohua; et al. (2026) Electrochemically
mediated disproportionation for selective formaldehyde upcycling in
acid; Nature Communications; Vol. 17; No. 1; 4120; PMCID
PMC13150010; 10.1038/s41467-026-70739-y
- Hernández, Pedro M.; Arango, Carlos A.; et al. (2026) The
atomistic Mechanism Underlying Regulation of the GPA1 G Protein
Signaling Pathway Mediated by Abscisic Acid (ABA) Phytohormone Binding
to the GCR1 Plant G Protein Coupled Receptor; Journal of Chemical
Information and Modeling; Vol. 66; No. 7; 4075-4084; PMCID PMC13080986;
10.1021/acs.jcim.5c02308
- Liu, Biyuan; Zhang, Yonglin; et al. (2026) Interfacial
Polymerization of TEPA and HMDI: The Role of Water; ACS Catalysis;
Vol. 16; No. 7; 6368-6379; 10.1021/acscatal.5c08183
- Liu, Zeyan; Ze, Huajie; et al. (2026) Electrified
reversible surface mineralization of CO₂ for direct air capture;
Nature Energy; Vol. 11; 603-612; 10.1038/s41560-026-01989-9
- Li, Tianchen; Zhang, Chi; et al. (2026) Selective
cobalt and nickel separation by bioacid-mediated electrowinning;
Science Advances; Vol. 12; No. 10; eaec7956; PMCID PMC12965294; 10.1126/sciadv.aec7956
- Paul, Shujit Chandra; Goddard, William A., III; et al. (2026) Nanoconfined
Grain Boundaries Increase the Conductivity of Polycrystalline Molecular
Crystals; ACS Materials Letters; Vol. 8; No. 3; 764-771; PMCID
PMC12958337; 10.1021/acsmaterialslett.5c01267
- Wlazło, Mateusz; Goddard, William A., III; et al. (2026) A
practical computational protocol for photocatalytic reactions beyond
ground-state approximations; Chemical Communications; Vol. 62;
No. 16; 4828-4832; 10.1039/d5cc06211j
- Yang, Moon Young; O’Mari, J. Omar; et al. (2026) Stochasticity
of Solvent Dynamics: Why Dipoles Emerge Where No Dipoles Are
Expected?; Journal of Physical Chemistry Letters; Vol. 17; No. 5;
1361-1368; 10.1021/acs.jpclett.5c03868
- Kim, Seyoon; Lee, Hyung il; et al. (2026) Advancing
CO₂ Valorization Beyond C₂ Products; ACS Nano; Vol. 20; No. 4;
3205-3227; 10.1021/acsnano.5c14672
- Xiao, Bin; Wang, Qingqing; et al. (2026) Unraveling
cyclohexane combustion mechanisms with ReaxFF_(CHO)-S22 reactive
molecular dynamics simulations; Journal of the Energy Institute;
Vol. 124; 102343; 10.1016/j.joei.2025.102343
- Gao, Tianyu; Wang, Yuying; et al. (2026) Predicting
Activation Energy of Hydrocarbon Dehydrogenation on Au(111) via Machine
Learning; Journal of Physical Chemistry Letters; Vol. 17; No. 4;
1235-1244; 10.1021/acs.jpclett.5c03941
- Pardo, Olivia S.; Palfey, William R.; et al. (2026) Geophysical
Impacts and Spectroscopic Identification of a Hydrous Iron Sulfate on
Icy Worlds; Journal of Geophysical Research: Planets; Vol. 131;
No. 1; e2025JE009238; 10.1029/2025je009238
- Luo, Jin; Yang, Moon Young; et al. (2025) Accelerating
Polysulfide Redox Kinetics via the Metal–Insulator Interface in a
Binder-Free Separator for Long-Life Lithium–Sulfur Batteries; ACS
Nano; Vol. 19; No. 51; 42951-42963; 10.1021/acsnano.5c17793
- Segalina, Alekos; Jang, Taehwan; et al. (2025) Deciphering
Charge Transfer and Hydrogen Bonding Characteristics from Liquid Water
XAS Spectra; Journal of Chemical Theory and Computation; Vol. 21;
No. 22; 11679-11686; 10.1021/acs.jctc.5c01156
- Bhattacharjee, Surjyendu; Patel, Avni S.; et al. (2025) Equilibrium
carbon, magnesium and position-specific oxygen isotope fractionations in
the magnesium carbonate – water – carbon dioxide system based on quantum
mechanical calculations and laboratory precipitation experiments;
Geochimica et Cosmochimica Acta; Vol. 409; 212-229; 10.1016/j.gca.2025.09.026
- Yang, Xuyu; Lee, Joo-Youn; et al. (2025) Predicted
molecules followed by experimental validation for protecting human
neurons from oxidative stress–induced cytotoxicity; Proceedings of
the National Academy of Sciences; Vol. 122; No. 45; e2505359122; PMCID
PMC12625973; 10.1073/pnas.2505359122
- Reid, Christopher W.; Zhang, Chi; et al. (2025) A Change
in C–H Activation Mechanism: Experimental and Computational
Investigations of Rh-Catalyzed Disubstituted Benzene
Functionalization; Organometallics; Vol. 44; No. 21; 2579-2591;
PMCID PMC12606707; 10.1021/acs.organomet.5c00379
- Powar, Niket S.; Kwon, Soonho; et al. (2025) Defect-Driven
Dynamics in Gas-Phase Photocatalytic CO₂ Conversion to Solar Fuels Using
Ti³⁺/Ti⁴⁺ Containing TiO₂ and Nonstoichiometric Ag₂S Nanowires; ACS
Catalysis; Vol. 15; No. 21; 18474-18483; 10.1021/acscatal.5c05258
- Kwon, Soonho and Goddard, William A., III (2025) Predicted
Cyclic Voltammetry Simulations on Iridium Oxide Surfaces with
Comparisons To Experiment; Topics in Catalysis; Vol. 68; No. 16-17;
2009-2015; 10.1007/s11244-025-02093-0
- Tamtaji, Mohsen; Goddard, William A., III; et al. (2025) Dynamic
Single-Atom Catalysts on Gallium To Overcome the Scaling Relationship
Limit: AIMD Screening for CO₂ Reduction and Hydrogen Evolution
Reactions; JACS Au; Vol. 5; No. 9; 4459-4471; PMCID PMC12458042; 10.1021/jacsau.5c00823
- Bati, Abdulaziz S.R.; Liu, Cheng; et al. (2025) A
chemically bonded monolayer interface enables enhanced thermal stability
and efficiency in Pb-Sn perovskite solar cells; Joule; Vol. 9;
No. 9; 102047; 10.1016/j.joule.2025.102047
- Gokulnath, Priyanka; Salvador, Ane M.; et al. (2025) Development
of conditional-siRNA programmable riboswitch for targeting adverse
cardiac remodeling; Moleclar Therapy - Nucleic Acids; Vol. 36;
No. 3; 102667; PMCID PMC12375242; 10.1016/j.omtn.2025.102667
- Huang, Xiege; Wu, Luoqi; et al. (2025) The
staggered-layer induced elasticity strengthening mechanism in flexible
Bi₂Te₃; Matter; Vol. 8; No. 9; 102166; 10.1016/j.matt.2025.102166
- Tamtaji, Mohsen; Goddard III, William A.; et al. (2025) Breaking
the poisoning paradigm: a high-throughput DFT screening of high-entropy
alloys with a focus on phonon-induced uncertainty; Journal of
Materials Chemistry A; Vol. 13; No. 32; 26660-26668; 10.1039/d5ta03759j
- Sun, Lijuan; Yan, Weicheng; et al. (2025) Improving
Mass Transport and Charge Transfer in COF-Based Photocatalysts with
Three-Dimensional Ordered Macropores for Benzylamine Oxidation and
Hydrogen Evolution; Angewandte Chemie International Edition; Vol.
64; No. 34; e202511080; 10.1002/anie.202511080
- Strong, Christian Santiago; Chen, Peng-Jui; et al. (2025) Enantioselective
Michael Spirocyclization of Palladium Enolates; ACS Catalysis; Vol.
15; No. 14; 12231-12237; 10.1021/acscatal.5c02758
- Park, Jihye; Kim, Won June; et al. (2025) Ion
Speciation and Mobility in Solid Polymer Electrolytes: Insights from
Molecular Dynamics Simulations; Journal of Physical Chemistry
Letters; Vol. 16; No. 28; 7242-7248; 10.1021/acs.jpclett.5c01336
- Mandal, Aditya Kumar; Basera, Shubham; et al. (2025) Unveiling
the charge transport blockade in the D2 branch of the photosystem II
reaction center; Proceedings of the National Academy of Sciences;
Vol. 122; No. 28; e2405023122; PMCID PMC12280951; 10.1073/pnas.2405023122
- Hernández, Pedro M.; Arango, Carlos A.; et al. (2025) Atomistic
Mechanism Underlying the Regulation of the GPA1 G Protein Signaling
Pathway Mediated by the Gibberellin A1 Phytohormone Binding to the GCR1
Plant G-Protein-Coupled Receptor; Journal of Chemical Information
and Modeling; Vol. 65; No. 11; 5576-5585; 10.1021/acs.jcim.4c01734
- Darkwah, Emmanuel Kingsley; Aryal, Puspa; et al. (2025) Instantaneous
Hydrolysis of Methyl Paraoxon Nerve Agent Simulant Is Catalyzed by
Nontoxic Aminoguanidine Imines; ACS Omega; Vol. 10; No. 12;
12294–12305; 10.1021/acsomega.4c09946
- Wang, Yuying; Li, Hailong; et al. (2025) Direct
Synthesis of Hexa-peri-hexabenzocoronene on Au(111) Surfaces: Insights
into Intramolecular Dehydrocyclization and Molecular Modification
Strategies; ACS Catalysis; Vol. 15; No. 5; 3777-3788; 10.1021/acscatal.4c06226
- Gupta, Sumit; Mukherjee, Debarati; et al. (2025) Tuning
Electrochemical CO₂ Reduction through Variation in Composition of the
Cu–Pd Bimetallic Catalyst: Experimental and Theoretical
Investigations; The Journal of Physical Chemistry Letters; Vol. 16;
No. 8; 1894-1898; 10.1021/acs.jpclett.4c03408
- Kwon, Soonho; Prakash, Prabhat; et al. (2025) Recombination
of Autodissociated Water Ions in a Nanoscale Pure Water Droplet;
Journal of the American Chemical Society; Vol. 147; No. 8; 6583–6593; 10.1021/jacs.4c15103
- Riasati, Aarya D.; Das, Tridip; et al. (2025) Evidence
for near-superionic conductivity in the Li3BS3 electrolyte and insights
on the lithium orthothioborate transport mechanisms; Physical
Chemistry Chemical Physics; Vol. 27; No. 11; 5527-5530; 10.1039/d4cp03771e
