H
Hua Guo
Researcher at University of New Mexico
Publications - 633
Citations - 21613
Hua Guo is an academic researcher from University of New Mexico. The author has contributed to research in topics: Potential energy surface & Ab initio. The author has an hindex of 66, co-authored 598 publications receiving 18302 citations. Previous affiliations of Hua Guo include Twitter & Academia Sinica.
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Journal ArticleDOI
Low-temperature carbon monoxide oxidation catalysed by regenerable atomically dispersed palladium on alumina
Eric J. Peterson,Andrew DeLaRiva,Sen Lin,Ryan Johnson,Hua Guo,Jeffrey T. Miller,Ja Hun Kwak,Charles H. F. Peden,Boris Kiefer,Lawrence F. Allard,Fabio H. Ribeiro,Abhaya K. Datye +11 more
TL;DR: It is shown that isolated palladium atoms can be catalytically active on industrially relevant γ-alumina supports, and the addition of lanthanum oxide to the alumina, long known for its ability to improve alumina stability, is found to also help in the stabilization of isolated Palladium atoms.
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Permutation invariant polynomial neural network approach to fitting potential energy surfaces
Bin Jiang,Hua Guo +1 more
TL;DR: A simple, general, and rigorous scheme for adapting permutation symmetry in molecular systems is proposed and tested for fitting global potential energy surfaces using neural networks (NNs) and the accuracy of the NN potentialEnergy surfaces was confirmed by quantum scattering calculations.
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First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation
TL;DR: In this article, the catalytic capacity of Co-BNNS is attributed to the strong mixing between the cobalt 3d orbitals and oxygen 2p orbitals, which activates the adsorbed molecular or atomic oxygen.
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Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
Bin Jiang,Jun Li,Hua Guo +2 more
TL;DR: This Review discusses the recent work on a new potential-fitting approach based on artificial neural networks, which are ultra-flexible in representing any multidimensional real functions, and its applications to the construction of multi-dimensional potential energy surfaces in many gas phase and gas–surface systems.
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Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.
Demian Riccardi,Patricia Schaefer,Yang Yang,Haibo Yu,Nilanjan Ghosh,Xavier Prat-Resina,Peter König,Guohui Li,Dingguo Xu,Hua Guo,Marcus Elstner,Marcus Elstner,Qiang Cui +12 more
TL;DR: Free energy perturbation and boundary potential methods for treating long-range electrostatics were implemented to test the robustness of QM/MM results for protein systems, and modifications were made to an approximate density functional theory to improve the description of proton affinity and hydrogen-bonding, which are crucial for the treatment of PT in polar systems.