Full Text Journal Articles by
Author William A Goddard

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The Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward-Hoffmann Rules, Aromaticity, and Electron Flow.

Alexander Q Cusumano, William A Goddard, Brian M Stoltz,

We have shown that the fundamental step responsible for enantioinduction in the inner-sphere asymmetric Tsuji allylic alkylation is C-C bond formation through a seven-membered pericyclic transition state. We employ an extensive series of quantum mechanics (QM) calculations to delineate how the electronic structure of the Pd-catalyzed C-C bond forming process ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2020, :]

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A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micelles.

Maryam S Sadeghi, Mohammad Reza Moghbeli, William A Goddard,

In order to provide the means to predict from molecular dynamics (MD) simulations the structures of copolymer-based micelles in solution, we developed coarse grain force field (CGq FF) parameters for poly(ethylene glycol) (PEG) and for poly(ε-caprolactone) (PCL). A key advance here is the use of quantum mechanics to train the ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2020, 22(41):24028-24040]

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Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics.

Liang-Yu Chen, Tung-Chun Kuo, Zih-Siang Hong, Mu-Jeng Cheng, William A Goddard,

The conversion of N2(g) to NH3(g) is an important industrial process that plays a vital role in sustaining the current human population. This chemical transformation relies heavily on the Haber-Bosch process (N2 thermal reduction, N2TR), which requires enormous quantities of energy (2% of the world supply) and extreme conditions (200 ... Read more >>

Phys Chem Chem Phys (Physical chemistry chemical physics : PCCP)
[2019, 21(32):17605-17612]

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Sulfated glycans engage the Ang-Tie pathway to regulate vascular development.

Matthew E Griffin, Alexander W Sorum, Gregory M Miller, William A Goddard, Linda C Hsieh-Wilson,

The angiopoietin (Ang)-Tie pathway is essential for the proper maturation and remodeling of the vasculature. Despite its importance in disease, the mechanisms that control signal transduction through this pathway are poorly understood. Here, we demonstrate that heparan sulfate glycosaminoglycans (HS GAGs) regulate Ang-Tie signaling through direct interactions with both Ang ... Read more >>

Nat Chem Biol (Nature chemical biology)
[2020, :]

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Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu-Bi Nanoalloys.

Zhijiang Wang, Qi Yuan, Jingjing Shan, Zhaohua Jiang, Ping Xu, Yongfeng Hu, Jigang Zhou, Lina Wu, Zhuangzhuang Niu, Jianmin Sun, Tao Cheng, William A Goddard,

Methane (CH4), the main component of natural gas, is one of the most valuable products facilitating energy storage via electricity conversion. However, the poor selectivity and high overpotential for CH4 formation with metallic Cu catalysts prevent realistic applications. Introducing a second element to tune the electronic state of Cu has ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2020, 11(17):7261-7266]

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Reaction Mechanism, Origins of Enantioselectivity, and Reactivity Trends in Asymmetric Allylic Alkylation: A Comprehensive Quantum Mechanics Investigation of a C(sp3)-C(sp3) Cross-Coupling.

Alexander Q Cusumano, Brian M Stoltz, William A Goddard,

We utilize quantum mechanics to evaluate a variety of plausible mechanistic pathways for the entirety of the catalytic cycle for asymmetric decarboxylative allylic alkylation of allyl β-ketoesters. We present a mechanistic picture that unites all current experimental observations, including enantioinduction, reaction rate, catalyst resting state, enolate crossover experiments, water tolerance, ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2020, 142(32):13917-13933]

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Mechanism of β-arrestin recruitment by the μ-opioid G protein-coupled receptor.

Amirhossein Mafi, Soo-Kyung Kim, William A Goddard,

Agonists to the μ-opioid G protein-coupled receptor (μOR) can alleviate pain through activation of G protein signaling, but they can also induce β-arrestin activation, leading to such side effects as respiratory depression. Biased ligands to μOR that induce G protein signaling without inducing β-arrestin signaling can alleviate pain while reducing ... Read more >>

Proc Natl Acad Sci U S A (Proceedings of the National Academy of Sciences of the United States of America)
[2020, 117(28):16346-16355]

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Electrochemical Switching of a Fluorescent Molecular Rotor Embedded within a Bistable Rotaxane.

Yilei Wu, Marco Frasconi, Wei-Guang Liu, Ryan M Young, William A Goddard, Michael R Wasielewski, J Fraser Stoddart,

We report how the nanoconfined environment, introduced by the mechanical bonds within an electrochemically switchable bistable [2]rotaxane, controls the rotation of a fluorescent molecular rotor, namely, an 8-phenyl-substituted boron dipyrromethene (BODIPY). The electrochemical switching of the bistable [2]rotaxane induces changes in the ground-state coconformation and in the corresponding excited-state properties ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2020, 142(27):11835-11846]

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Synergy between a Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation.

Yifan Ye, Jin Qian, Hao Yang, Hongyang Su, Kyung-Jae Lee, Ane Etxebarria, Tao Cheng, Hai Xiao, Junko Yano, William A Goddard, Ethan J Crumlin,

Bimetallic electrocatalysts provide a promising strategy for improving performance, especially in the enhancement of selectivity of CO2 reduction reactions. However, the first step of CO2 activation on bimetallic materials remains obscure. Considering bimetallic silver-copper (AgCu) as an example, we coupled ambient pressure X-ray photoelectron spectroscopy (APXPS) and quantum mechanics (QM) ... Read more >>

ACS Appl Mater Interfaces (ACS applied materials & interfaces)
[2020, 12(22):25374-25382]

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Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures.

Qi An, Molly Mcdonald, Alessandro Fortunelli, William A Goddard,

The Haber-Bosch (HB) process combining nitrogen (N2) and hydrogen (H2) into ammonia (NH3) gas plays an essential role in the synthesis of fertilizers for food production and many other commodities. However, HB requires enormous energy resources (2% of world energy production), and the high pressures and temperatures make NH3 production ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2020, 142(18):8223-8232]

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Highly Stable Organic Bisradicals Protected by Mechanical Bonds.

Kang Cai, Haochuan Mao, Wei-Guang Liu, Yunyan Qiu, Yi Shi, Long Zhang, Dengke Shen, Hongliang Chen, Yang Jiao, Huang Wu, Zhichang Liu, Yuanning Feng, Charlotte L Stern, Michael R Wasielewski, William A Goddard, J Fraser Stoddart,

Two new highly charged [2]catenanes-namely, mHe[2]C·6PF6 and mHo[2]C·6PF6-were synthesized by exploiting radical host-guest templation between derivatives containing BIPY•+ radical cations and the meta analogue of cyclobis(paraquat-p-phenylene). In contrast to related [2]catenanes that have been isolated as air-stable monoradicals, both mHe[2]C·6PF6 and mHo[2]C·6PF6 exist as air-stable singlet bisradicals, as evidenced by ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2020, 142(15):7190-7197]

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Design of a Graphene Nitrene Two-Dimensional Catalyst Heterostructure Providing a Well-Defined Site Accommodating One to Three Metals, with Application to CO2 Reduction Electrocatalysis for the Two-Metal Case.

Shiqian Chen, Hao Yuan, Sergey I Morozov, Lei Ge, Li Li, Lai Xu, William A Goddard,

Recently, the reduction of CO2 to fuels has been the subject of numerous studies, but the selectivity and activity remain inadequate. Progress has been made on single-site two-dimensional catalysts based on graphene coupled to a metal and nitrogen for the CO2 reduction reaction (CO2RR); however, the product is usually CO, ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2020, 11(7):2541-2549]

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Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations.

Boris V Merinov, Saber Naserifar, Sergey V Zybin, Sergey Morozov, William A Goddard, Jinuk Lee, Jae Hyun Lee, Hyea Eun Han, Young Cheol Choi, Seung Ha Kim,

We previously reported comprehensive density functional theory-molecular dynamics (DFT-MD) at 400 K to determine the composition and structure of the solid electrolyte interface (SEI) between a Li anode and [Pyr14][TFSI] ionic liquid. In this paper, we examined diffusion rates in both the Li-electrode region and SEI compact layer in smaller ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2020, 152(3):031101]

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Predicted Optimal Bifunctional Electrocatalysts for the Hydrogen Evolution Reaction and the Oxygen Evolution Reaction Using Chalcogenide Heterostructures Based on Machine Learning Analysis of in Silico Quantum Mechanics Based High Throughput Screening.

Lei Ge, Hao Yuan, Yuxiang Min, Li Li, Shiqian Chen, Lai Xu, William A Goddard,

Two-dimensional van der Waals heterostructure materials, particularly transition metal dichalcogenides (TMDC), have proved to be excellent photoabsorbers for solar radiation, but performance for such electrocatalysis processes as water splitting to form H2 and O2 is not adequate. We propose that dramatically improved performance may be achieved by combining two independent ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2020, 11(3):869-876]

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First-Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase.

Qi An, William L Johnson, Konrad Samwer, Sydney L Corona, William A Goddard,

A molten metal is an atomic liquid that lacks directional bonding and is free from chemical ordering effects. Experimentally, liquid metals can be undercooled by up to ∼20% of their melting temperature but crystallize rapidly in subnanosecond time scales at deeper undercooling. To address this limited metastability with respect to ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2020, 11(3):632-645]

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Design of a One-Dimensional Stacked Spin Peierls System with Room-Temperature Switching from Quantum Mechanical Predictions.

Hao Yang, Tao Cheng, William A Goddard, Xiao-Ming Ren,

Planar bis-1,2-dithiolene complex anions of a transition metal (denoted as [M(dithiolato)2]- and M = Ni, Pd, or Pt ion) favor forming columnar stacks of anions in the crystal that feature S = 1/2 spin-chains, and such a spin-chain compound often undergoes a spin-Peierls-type transition, making this a promising material for ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2019, 10(21):6432-6437]

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Reply to Head-Gordon and Paesani: Liquid water, a branched polymer with ∼100-fs short-lived heterogeneous hydrogen bonds.

Saber Naserifar, William A Goddard,

Proc. Natl. Acad. Sci. U.S.A. (Proceedings of the National Academy of Sciences of the United States of America)
[2019, 116(41):20257-20258]

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Anomalies in Supercooled Water at ∼230 K Arise from a 1D Polymer to 2D Network Topological Transformation.

Saber Naserifar, William A Goddard,

Puzzling anomalous properties of water are drastically enhanced in the supercooled region. However, the nature of these anomalies is not known. We report here molecular dynamics simulations using the RexPoN force field from 298 to 200 K along the 1 atm density curve. At 298 K, there are 2.1 strong ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2019, 10(20):6267-6273]

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Discovery of Novel Biased Opioid Receptor Ligands through Structure-Based Pharmacophore Virtual Screening and Experiment.

Pyeonghwa Jeong, Soo-Kyung Kim, Quanjie Li, Su-Jin Oh, Seonil Son, Guangju Chen, Hongwei Tan, Siwon Kim, Jong-Hyun Park, Ki Duk Park, Yeo Ok Kim, Myung Ha Yoon, Yong-Chul Kim, William A Goddard,

Gi -protein-biased agonists with minimal β-arrestin recruitment represent opportunities to overcome the serious adverse effects of human mu opioid receptor (μ-OR) agonists and developing alternative and safe treatments for pain. In order to discover novel non-morphinan opioid receptor agonists, we applied hierarchical virtual screening of our in-house database against a ... Read more >>

ChemMedChem (ChemMedChem)
[2019, 14(20):1783-1794]

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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems.

Saber Naserifar, Julius J Oppenheim, Hao Yang, Tingting Zhou, Sergey Zybin, Mohamed Rizk, William A Goddard,

Molecular dynamics simulations require accurate force fields (FFs) to describe the physical and chemical properties of complex materials and systems. FF parameters for valence interactions can be determined from high-quality Quantum Mechanical (QM) calculations. However, it has been challenging to extract long-range nonbonded interaction potentials from QM calculations since there ... Read more >>

J Chem Phys (The Journal of chemical physics)
[2019, 151(15):154111]

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CO Coupling Chemistry of a Terminal Mo Carbide: Sequential Addition of Proton, Hydride, and CO Releases Ethenone.

Joshua A Buss, Gwendolyn A Bailey, Julius Oppenheim, David G VanderVelde, William A Goddard, Theodor Agapie,

The mechanism originally proposed by Fischer and Tropsch for carbon monoxide (CO) hydrogenative catenation involves C-C coupling from a carbide-derived surface methylidene. A single molecular system capable of capturing these complex chemical steps is hitherto unknown. Herein, we demonstrate the sequential addition of proton and hydride to a terminal Mo ... Read more >>

J Am Chem Soc (Journal of the American Chemical Society)
[2019, 141(39):15664-15674]

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Formation of carbon-nitrogen bonds in carbon monoxide electrolysis.

Matthew Jouny, Jing-Jing Lv, Tao Cheng, Byung Hee Ko, Jun-Jie Zhu, William A Goddard, Feng Jiao,

The electroreduction of CO2 is a promising technology for carbon utilization. Although electrolysis of CO2 or CO2-derived CO can generate important industrial multicarbon feedstocks such as ethylene, ethanol, n-propanol and acetate, most efforts have been devoted to promoting C-C bond formation. Here, we demonstrate that C-N bonds can be formed ... Read more >>

Nat Chem (Nature chemistry)
[2019, 11(9):846-851]

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Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations.

Boris V Merinov, Sergey V Zybin, Saber Naserifar, Sergey Morozov, Julius Oppenheim, William A Goddard, Jinuk Lee, Jae Hyun Lee, Hyea Eun Han, Young Cheol Choi, Seung Ha Kim,

Ionic liquids (ILs) are promising materials for application in a new generation of Li batteries. They can be used as electrolyte or interlayer or incorporated into other materials. ILs have the ability to form a stable solid electrochemical interface (SEI), which plays an important role in protecting the Li-based electrode ... Read more >>

J Phys Chem Lett (The journal of physical chemistry letters)
[2019, 10(16):4577-4586]

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Computational and experimental demonstrations of one-pot tandem catalysis for electrochemical carbon dioxide reduction to methane.

Haochen Zhang, Xiaoxia Chang, Jingguang G Chen, William A Goddard, Bingjun Xu, Mu-Jeng Cheng, Qi Lu,

Electroreduction of carbon dioxide to hydrocarbons and oxygenates on copper involves reduction to a carbon monoxide adsorbate followed by further transformation to hydrocarbons and oxygenates. Simultaneous improvement of these processes over a single reactive site is challenging due to the linear scaling relationship of the binding strength of key intermediates. ... Read more >>

Nat Commun (Nature communications)
[2019, 10(1):3340]

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Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale Simulations.

Yalu Chen, Yufeng Huang, Tao Cheng, William A Goddard,

Gold nanoparticles (AuNPs) and dealloyed Au3Fe core-shell NP surfaces have been shown to have dramatically improved performance in reducing CO2 to CO (CO2RR), but the surface features responsible for these improvements are not known. The active sites cannot be identified with surface science experiments, and quantum mechanics (QM) is not ... Read more >>

J. Am. Chem. Soc. (Journal of the American Chemical Society)
[2019, 141(29):11651-11657]

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