MSC

Publications

Research publications from the Materials and Process Simulation Center, spanning computational methods development and applications in chemistry, materials science, and biology.

1.8Kpublications148.6Ktotal citations1967 – 2026
1760 publications

2026

17 papers

Cobalt(III)–Schiff Base Coordination to Nsp1, a SARS-CoV-2 Protein

Maryann Morales, Moon Young Yang, William A. Goddard, Harry B. Gray, Jay R. Winkler

#1760·2026·Inorganic Chemistry

Copper-catalysed carbon monoxide electrolysis under dynamic operation

Wanyu Deng, Ahryeon Lee, Soonho Kwon, Zhaoxi Wang, Yifei Xu, et al.

#1759·2026·Nature Catalysis

Effect of Precompression on Detonation Performance and Products of Energetic Materials: Application to CL-20

Dezhou Guo, Shichao Liu, Peng Geng, Sergey V. Zybin, Yuanyuan Wei, et al.

#1758·2026·J. Phys. Chem. C

Bitter taste TAS2R14 and TAS2R46 receptors bound to G proteins: comparison of cryo-EM, AlphaFold, and molecular dynamics structures

Ruth Pachter, Soo-Kyung Kim, Yixin C. Xu, Gaoyuan Liu, Soohyeong Kim, et al.

#1757·2026·European Biophysics Journal

Co₂P-Pt Heterostructure Interfaces for Electrocatalytic Hydrogen Evolution

Daniel P. Musikanth, Soonho Kwon, Zhenhua Xie, Yizhen Chen, Sooyeon Hwang, et al.

#1756·2026·ACS Catalysis

Mechanistic insights into solvent-assisted BHMF hydrogenation: diatomic catalysts beyond conventional pathways

Liyuan Huai, Jian Zhang, William A. Goddard III

#1755·2026·Green Chemistry

Stochasticity of Solvent Dynamics: Why Dipoles Emerge Where No Dipoles Are Expected?

Moon Young Yang, Omar O'Mari, William A. Goddard III, Valentine I. Vullev

#1754·2026·J. Phys. Chem. Lett.

Electrochemically mediated disproportionation for selective formaldehyde upcycling in acid

Yun Song, Zhaohua Zhu, Tridip Das, Aarya D. Riasati, Jianjun Su, et al.

#1752·2026·Nature Communications

Interfacial Polymerization of TEPA and HMDI: The Role of Water

Biyuan Liu, Yonglin Zhang, Ying Zhao, Prabhat Prakash, Liyuan Huai, et al.

#1751·2026·ACS Catalysis

Nanoconfined Grain Boundaries Increase the Conductivity of Polycrystalline Molecular Crystals

Shujit Chandra Paul, William A. Goddard III, Michael J. Zdilla, Prabhat Prakash, Stephanie L. Wunder

#1749·2026·ACS Materials Letters

2025

76 papers

Structure and ion diffusion of hexagonal Li5(PS4)Cl2 superionic conductor from molecular dynamics simulations

Tridip Das, Boris V. Merinov, Moon Young Yang, Guanhua Chen, William A. Goddard III

#1753·2025·Journal of Power Sources

Predictive Quantum Mechanics-Based Force Field for Iron Oxide Systems: Mechanical, Dielectric, and Piezoelectric Response in Hematite, Magnetite, Maghemite, and Wüstite

Vigila N. Vijayakumar, Tridip Das, Andrés Jaramillo-Botero, William A. Goddard III, Fahmi Bedoui

#1750·2025·J. Phys. Chem. C

Unraveling cyclohexane combustion mechanisms with ReaxFFCHO-S22 reactive molecular dynamics simulations

Bin Xiao, Qingqing Wang, Qi He, Xudong He, Yanjie Liu, et al.

#1742·2025·Journal of the Energy Institute

The modified Kamlet and Jacobs approach for rapidly predicting the equation of state and Chapman–Jouguet point of high explosives

Sabrina Wahler, Daniel Luo, Sergey V. Zybin, Dezhou Guo, William A. Goddard III

#1741·2025·FirePhysChem

Mechanistic Transformation of CuI Nanoparticles Into Oxidation-Resistant 2D Copper Nanoplates

Hyeuk Jin Han, Moon Young Yang, Changsoo Lee, Gangtae Jin, James L. Hart, et al.

#1739·2025·Small

Dynamic supramolecular snub cubes

Huang Wu, Yu Wang, Luka Đorđević, Pramita Kundu, Surojit Bhunia, et al.

#1738·2025·Nature·53

Accelerating Polysulfide Redox Kinetics via the Metal–Insulator Interface in a Binder-Free Separator for Long-Life Lithium–Sulfur Batteries

Jin Luo, Moon Young Yang, Yuhe Mu, Zhongjiu Yang, Boris V. Merinov, et al.

#1737·2025·ACS Nano·5

Predicted molecules followed by experimental validation for protecting human neurons from oxidative stress–induced cytotoxicity

Xuyu Yang, Joo-Youn Lee, Farbod Moghadam, Joseph Steiner, Soo-Kyung Kim, et al.

#1736·2025·Proc. Natl. Acad. Sci. U.S.A.

Defect-Driven Dynamics in Gas-Phase Photocatalytic CO₂ Conversion to Solar Fuels Using Ti³⁺/Ti⁴⁺ Containing TiO₂ and Nonstoichiometric Ag₂S Nanowires

Niket S. Powar, Soonho Kwon, Chaitanya B. Hiragond, Junho Lee, Eunhee Gong, et al.

#1735·2025·ACS Catalysis·7

Deciphering Charge Transfer and Hydrogen Bonding Characteristics from Liquid Water XAS Spectra

Alekos Segalina, Taehwan Jang, Minho M. Kim, Hyotcherl Ihee, Jae Woo Park, et al.

#1734·2025·J. Chem. Theory Comput.·1

2024

62 papers

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·2

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.·3

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·22

Breaking the Limitations of Activity and Stability in Powdered Materials for Oxygen Evolution Reaction: The Critical Role of Catalyst-Inducing Seeds

Weiliang Peng, Shaobo Li, Yuyin Li, Charles B. Musgrave III, Bin Yuan, et al.

#1665·2024·Applied Catalysis B: Environment and Energy·18

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·11

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·16

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·2

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.·18

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.·8

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·29

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·22

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.·9

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·7

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.·7

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·12

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·3

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·5

Modular Functionalization of Metal‐Organic Frameworks for Nitrogen Recovery from Fresh Urine

Lei Guo, Yi Zhang, Silvio Osella, Samuel M. Webb, Xue‐Jing Yang, et al.

#1597·2023·Angewandte Chemie International Edition in English·14

Excellent impact resistance of multilayer metallic glass films subjected to micro-ballistic impact by overcoming dynamic size effects.

Y. Cheng, J. Dong, Y. Shen, F. Li, Qi An, et al.

#1596·2023·Extreme Mech. Lett.·8

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·44

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·70

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·36

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

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.·5

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·7

The ÓMICAS alliance, an international research program on multi-omics for crop breeding optimization

Andrés Jaramillo-Botero, Julian Colorado, Mauricio Quimbaya, Maria Camila Rebolledo, Mathias Lorieux, et al.

#1544·2022·Frontiers in Plant Science·7

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·33

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·17

Machine Learning-Aided Design of Gold Core–Shell Nanocatalysts toward Enhanced and Selective Photooxygenation

Mohsen Tamtaji, Xuyun Guo, Abhishek Tyagi, Patrick Ryan Galligan, Zhenjing Liu, et al.

#1541·2022·ACS Appl. Mater. Interfaces·15