William A. Goddard III

Charles and Mary Ferkel Professor

1964 - Present

Faculty

Email Website ORCID

1730Publications

144.6KCitations

Publication Timeline

2006: 49 papers

2007: 41 papers

2008: 49 papers

2009: 59 papers

2010: 61 papers

2011: 61 papers

2012: 53 papers

2013: 36 papers

2014: 49 papers

2015: 55 papers

2016: 54 papers

2017: 48 papers

2018: 52 papers

2019: 51 papers

2020: 39 papers

2021: 103 papers

2022: 48 papers

2023: 55 papers

2024: 62 papers

2025: 63 papers

20062025

Ph.D. Caltech, 1964

Joined the chemistry faculty in November 1964, where he is now Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics and Director of the Materials and Process Simulation Center (MSC).

Publications

2025

63 papers

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·3cited

Dynamic 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·3cited

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.·7cited

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.·4cited

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·1cited

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·33cited

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.·4cited

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·11cited

2024

62 papers

Mechanistic 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·6cited

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.·1cited

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·18cited

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.·14cited

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.·6cited

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·1cited

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·10cited

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·2cited

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·3cited

2023

55 papers

The 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·23cited

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·19cited

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.·7cited

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·3cited

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·2cited

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.·26cited

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·9cited

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.·7cited

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·10cited

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·3cited

2022

48 papers

Characterization 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·38cited

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·29cited

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.·5cited

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·104cited

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·2cited

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·16cited

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·62cited

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·34cited

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·5cited

2021

103 papers

Vibrational 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·4cited

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·29cited

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·22cited

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.·21cited

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·7cited

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.·22cited

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·27cited

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·15cited

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·45cited

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.·9cited