High-performance MOF electrode for supercapacitors with enhanced quantum capacitance through optimal multi-metal integration
Amir Kazemi, Elahe Torabi, Mohsen Tamtaji, Faranak Manteghi, Sohrab Rohani, et al.
#1715·2025·Journal of Power Sources
Publications
Research publications from the Materials and Process Simulation Center, spanning computational methods development and applications in chemistry, materials science, and biology.
1.7Kpublications0total citations1967 – 2025
1730 publications
2025
63 papersDynamic single-atom catalysts on gallium to overcome the scaling relationship limit: AIMD screening for CO₂ reduction and hydrogen evolution reactions.
Mohsen Tamtaji, William A. Goddard III, Z. Hu, S. Chen, G. Chen
#1729·2025·JACS Au
Porosity Modification in MOF Nanocarriers for pH-Responsive Drug Delivery in Cancer Therapy
Amir Kazemi, Hooman Aghamirza Moghim Aliabadi, Mohammad Hossein Afshari, Mohsen Tamtaji, Hasan Baesmat, et al.
#1727·2025·ACS Appl. Bio Mater.
Analytical derivations for interfacial elastic deformation during the initial corrosion of metals: Thin film and thick layer implications
Asghar Aryanfar, Semih Can, Umut Ureyen, William A. Goddard III
#1720·2025·International Journal of Solids and Structures
The Water-Mediated Reaction Pathway for Catalytic Opening of the Furanic Ring on Platinum Catalysts
Mingxin Lv, Liyuan Huai, Zhilin Chen, Hongfeng Yin, William A. Goddard III, et al.
#1728·2025·J. Am. Chem. Soc.
Breaking the poisoning paradigm: a high-throughput DFT screening of high-entropy alloys with a focus on phonon-induced uncertainty.
Mohsen Tamtaji, William A. Goddard III, G. Chen
#1725·2025·J. Mater. Chem. A
Eco-Friendly Synthesis and Morphology Control of MOF-74 for Exceptional CO₂ Capture Performance with DFT Validation
Amir Kazemi, Mahyar Ashourzadeh Pordsari, Mohsen Tamtaji, Fatemeh Zainali, Saber Keshavarz, et al.
#1668·2025·Separation and Purification Technology
Enantioselective Michael Spirocyclization of Palladium Enolates
Christian Santiago Strong, Peng-Jui Chen, Sanzhar Bissenali, William A. Goddard III, Brian M. Stoltz
#1719·2025·ACS Catalysis
Ion Speciation and Mobility in Solid Polymer Electrolytes: Insights from Molecular Dynamics Simulations
Jihye Park, Won June Kim, William A. Goddard III, Eok Kyun Lee, Hyungjun Kim
#1730·2025·J. Phys. Chem. Lett.
A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells.
A.S.R. Bati, C. Liu, I.W. Gilley, Charles B. Musgrave III, A. Maxwell, et al.
#1726·2025·Joule
2024
62 papersMechanistic insights into the evolution of Cu active center in acetylene hydrochlorination
Tiantong Zhang, Yao Nian, Bao Wang, Jinli Zhang, William A. Goddard III, et al.
#1663·2024·Journal of Catalysis
Energy dissipation mechanism of G-phase and L-phase metallic glass nanofilms subjected to high-velocity nano-ballistic impact
Yujie Cheng, Yidi Shen, Qi An, Minqiang Jiang, Chenguang Huang, et al.
#1669·2024·Extreme Mech. Lett.
Subtle Modifications in Interface Configurations of Iron/Cobalt Phthalocyanine‐based Electrocatalysts Determine Molecular CO₂ Reduction Activities
Yinger Xin, Charles B. Musgrave III, Jianjun Su, Jiangtong Li, Pei Xiong, et al.
#1667·2024·Angewandte Chemie International Edition in English
Methanol Formation in Hyperthermal Oxygen Collisions with Methane Clathrate Ice
Robert W. Grayson, Konstantinos P. Giapis, William A. Goddard III
#1659·2024·J. Phys. Chem. A
Ruthenium-Substituted Polyoxoanion Serves as Redox Shuttle and Intermediate Stabilizer in Selective Electrooxidation of Ethylene to Ethylene Glycol
Jiaqi Yu, Charles B. Musgrave III, Qiucheng Chen, Yi Yang, Cong Tian, et al.
#1658·2024·J. Am. Chem. Soc.
Agonist activation to open the Gα subunit of the GPCR–G protein precoupled complex defines functional agonist activation of TAS2R5
Moon Young Yang, Khuong Duy Mac, Hannah R. Strzelinski, Samantha A. Hoffman, Donghwa Kim, et al.
#1657·2024·Proc. Natl. Acad. Sci. U.S.A.
In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design
Sadasivan Shankar, Bobby G. Sumpter, Vishnu Shankar, William A. Goddard III, Saber Naserifar
#1660·2024·IEEE Nanotechnology Magazine
Parameterization and quantification of two key operando physio-chemical descriptors for water-assisted electro-catalytic organic oxidation
Bailin Tian, Fangyuan Wang, Pan Ran, Luhan Dai, Yang Lv, et al.
#1661·2024·Nature Communications
How Rigid Are Anthranilamide Molecular Electrets?
Omar O'Mari, Moon Young Yang, William A. Goddard III, Valentine I. Vullev
#1686·2024·J. Phys. Chem. B
High-throughput screening of mechanically interlocked Catenane metal complexes for enhanced electrocatalytic activity.
Mohsen Tamtaji, William A. Goddard III, G. Chen
#1642·2024·J. Mater. Chem. A
2023
55 papersThe Zn Deposition Mechanism and Pressure Effects for Aqueous Zn Batteries: A Combined Theoretical and Experimental Study
Yuyin Li, Charles B. Musgrave III, Moon Young Yang, Minho M. Kim, Kenan Zhang, et al.
#1662·2023·Advanced Energy Materials
Dual atom catalysts for rapid electrochemical reduction of CO to ethylene
Charles B. Musgrave III, Yuyin Li, Zhengtang Luo, William A. Goddard III
#1604·2023·Nano Energy
Fully activated structure of the sterol-bound Smoothened GPCR-Gi protein complex
Amy-Doan P. Vo, Soo-Kyung Kim, Moon Young Yang, Alison E. Ondrus, William A. Goddard III
#1603·2023·Proc. Natl. Acad. Sci. U.S.A.
Understanding Ionic Diffusion Mechanisms in Li₂S Coatings for Solid-State Batteries: Development of a Tailored Reactive Force Field for Multiscale Simulations
Maddalena D'Amore, Moon Young Yang, Tridip Das, Anna Maria Ferrari, Minho M. Kim, et al.
#1602·2023·J. Phys. Chem. C
Discovery of 3-Phenyl Indazole-Based Novel Chemokine-like Receptor 1 Antagonists for the Treatment of Psoriasis
Bongki Ko, Yongsoo Jang, Seung-hwa Kwak, Hyun You, Jeong-hyun Kim, et al.
#1599·2023·Journal of Medicinal Chemistry
Heck Migratory Insertion Catalyzed by a Single Pt Atom Site
Bo Li, Cheng-Wei Ju, Wenlong Wang, Yanwei Gu, Shuai Chen, et al.
#1594·2023·J. Am. Chem. Soc.
Proton transport through interfaces in nanophase-separation of hydrated aquivion membrane: Molecular dynamics simulation approach
Mohammed Bazaid, Yu Huang, William A. Goddard III, Seung Soon Jang
#1592·2023·Colloids and Surfaces A: Physicochemical and Engineering Aspects
Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns
Peng Geng, Sergey V. Zybin, Saber Naserifar, William A. Goddard III
#1601·2023·J. Chem. Phys.
Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease
Sujin Kim, Da Gyeong Hyun, Yunkwon Nam, Soo Jung Shin, Dongjoon Im, et al.
#1600·2023·Biomedicine & Pharmacotherapy
Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study
Hyeonju Lee, William A. Goddard III, JinHyeok Cha, Won Jae Choi, Seung Hyo Noh, et al.
#1598·2023·J. Phys. Chem. B
2022
48 papersCharacterization of the Solid Electrolyte Interphase at the Li Metal–Ionic Liquid Interface
Moon Young Yang, Sergey V. Zybin, Tridip Das, Boris V. Merinov, William A. Goddard III, et al.
#1553·2022·Advanced Energy Materials
Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe₂ for Dendrite-Free Zn Metal Anodes
Yuyin Li, Hoilun Wong, Jun Wang, Weiliang Peng, Yidi Shen, et al.
#1543·2022·Advanced Energy Materials
Phosphine Modulation for Enhanced CO₂ Capture: Quantum Mechanics Predictions of New Materials
Charles B. Musgrave III, Aleksandrs Prokofjevs, William A. Goddard III
#1546·2022·J. Phys. Chem. Lett.
An estimation for the effective force transfer medium in radial loading of the cylindrical and spherical geometries
Asghar Aryanfar, Mounir El Skafi, William A. Goddard III
#1547·2022·Journal of Mechanical Science and Technology
High-throughput screening to predict highly active dual-atom catalysts for electrocatalytic reduction of nitrate to ammonia
Faisal Rehman, Soonho Kwon, Charles B. Musgrave III, Mohsen Tamtaji, William A. Goddard III, et al.
#1540·2022·Nano Energy
Capping Arene Ligated Rhodium-Catalyzed Olefin Hydrogenation: A Model Study of the Ligand Influence on a Catalytic Process That Incorporates Oxidative Addition and Reductive Elimination
Ke Zhang, Charles B. Musgrave III, Diane A. Dickie, William A. Goddard III, T. Brent Gunnoe
#1537·2022·Organometallics
Reaction mechanism and kinetics for N₂ reduction to ammonia on the Fe-Ru based dual-atom catalyst
Faisal Rehman, Soonho Kwon, Md Delowar Hossain, Charles B. Musgrave III, William A. Goddard III, et al.
#1542·2022·J. Mater. Chem. A
Low temperature synthesis of new highly graphitized N-doped carbon for Pt fuel cell supports, satisfying DOE 2025 durability standards for both catalyst and support
Ha-Young Lee, Ted H. Yu, Cheol-Hwan Shin, Alessandro Fortunelli, Sang Gu Ji, et al.
#1550·2022·Applied Catalysis B: Environment and Energy
Nanoparticle size and surface chemistry effects on mechanical and physical properties of nano-reinforced polymers: The case of PVDF-Fe₃O₄ nano-composites
Francisco Sebastian Navarro Oliva, Mehdi Sahihi, Luc Lenglet, Alejandro Ospina, Erwann Guenin, et al.
#1549·2022·Polymer Testing
Investigations of an Unexpected [2+2] Photocycloaddition in the Synthesis of (−)-Scabrolide A from Quantum Mechanics Calculations
Tianyi Zhang, Alexander Q. Cusumano, Nicholas J. Hafeman, Steven A. Loskot, Christopher E. Reimann, et al.
#1545·2022·Journal of Organic Chemistry
2021
103 papersVibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory
Jon Fuller, Alessandro Fortunelli, William A. Goddard III, Qi An
#1497·2021·J. Phys. Chem. C
Novel interaction between neurotrophic factor-α1/carboxypeptidase E and serotonin receptor, 5-HTR1E, protects human neurons against oxidative/neuroexcitotoxic stress via β-arrestin/ERK signaling
Vinay Kumar Sharma, Xuyu Yang, Soo-Kyung Kim, Amirhossein Mafi, Daniel Saiz-Sanchez, et al.
#1503·2021·Cellular and Molecular Life Sciences
Immobilization of "Capping Arene" Cobalt(II) Complexes on Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
Chang Liu, Ana M. Geer, Christopher Webber, Charles B. Musgrave III, Shunyan Gu, et al.
#1487·2021·ACS Catalysis
First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals
Waldemar Kaiser, Marcelo Carignano, Asma A. Alothman, Edoardo Mosconi, Ali Kachmar, et al.
#1416·2021·J. Phys. Chem. Lett.
Order-Tuned Deformability of Bismuth Telluride Semiconductors: An Energy-Dissipation Strategy for Large Fracture Strain
Ben Huang, Guodong Li, Bo Duan, Wenjuan Li, Pengcheng Zhai, et al.
#1399·2021·ACS Appl. Mater. Interfaces
Identification and characterization of an atypical Gαs-biased β₂AR agonist that fails to evoke airway smooth muscle cell tachyphylaxis
Donghwa Kim, Alina Tokmakova, Lauren K. Lujan, Hannah R. Strzelinski, Nicholas Kim, et al.
#1478·2021·Proc. Natl. Acad. Sci. U.S.A.
Reaction Mechanism and Strategy for Optimizing the Hydrogen Evolution Reaction on Single-Layer 1T′ WSe₂ and WTe₂ Based on Grand Canonical Potential Kinetics
Jie Song, Soonho Kwon, Md Delowar Hossain, Sheng Chen, Zhenyu Li, et al.
#1496·2021·ACS Appl. Mater. Interfaces
Addressing amorphization and transgranular fracture of B₄C through Si doping and TiB₂ microparticle reinforcing
Chawon Hwang, Jun Du, Qirong Yang, Azmi M. Celik, Kent Christian, et al.
#1506·2021·Journal of the American Ceramic Society
Role of Ferryl Ion Intermediates in Fast Fenton Chemistry on Aqueous Microdroplets
Alan Y. Gu, Charles B. Musgrave III, William A. Goddard III, Michael R. Hoffmann, Agustín J. Colussi
#1474·2021·Environmental Science & Technology
Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti–Hₒ–Ti Bond
William R. Palfey, George R. Rossman, William A. Goddard III
#1495·2021·J. Phys. Chem. Lett.