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List of works by Haoyuan Chen

A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields

scientific article published on March 2013

BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge.

scientific article published on March 2015

Characterization of the three-dimensional free energy manifold for the uracil ribonucleoside from asynchronous replica exchange simulations

scientific article published on February 2015

Divalent Metal Ion Activation of a Guanine General Base in the Hammerhead Ribozyme: Insights from Molecular Simulations

scientific article published on 22 May 2017

Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations

scientific article published on 21 October 2020

Effect of Zn2+ binding and enzyme active site on the transition state for RNA 2'-O-transphosphorylation interpreted through kinetic isotope effects

scientific article published on 23 March 2015

Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters

scientific article published on 07 January 2020

Interplay of Lewis and Brønsted Acid Sites in Zr-Based Metal-Organic Frameworks for Efficient Esterification of Biomass-Derived Levulinic Acid

scientific article published on 23 August 2019

Isothermal Titration Calorimetry to Explore the Parameter Space of Organophosphorus Agrochemical Adsorption in MOFs

scientific article published on 02 July 2020

Isotope effect analyses provide evidence for an altered transition state for RNA 2'-O-transphosphorylation catalyzed by Zn(2+).

scientific article published on 9 February 2016

Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

scholarly article

Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions.

scientific article published on 15 September 2014

Multipolar Ewald methods, 1: theory, accuracy, and performance

scientific article

Multipolar Ewald methods, 2: applications using a quantum mechanical force field

scientific article

Multiscale methods for computational RNA enzymology.

scientific article published on 22 January 2015

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

scientific article published on 11 February 2014

Proton Conduction in Tröger’s Base-Linked Poly(crown ether)s

scientific article published on 18 July 2018

Recent advances toward a general purpose linear-scaling quantum force field

scientific article

RepEx: A Flexible Framework for Scalable Replica Exchange Molecular Dynamics Simulations

Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization

scientific article published on 19 February 2020

Tuning the Atrazine Binding Sites in An Indium-Based Flexible Metal-Organic Framework

scientific article published on 10 September 2020

Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt-Triazolate Framework

scientific article published on 20 February 2020

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O 2 Binding: Design Rules and Ambient Temperature O 2 Chemisorption in a Cobalt−Triazolate Framework

scientific article published on 20 January 2020

Understanding the Loading Dependence of Adsorbate Diffusivities in Hierarchical Metal-Organic Frameworks

scientific article published on 29 January 2020

Zirconium-Based Metal-Organic Frameworks for the Removal of Protein-Bound Uremic Toxin from Human Serum Albumin

scientific article published on 01 February 2019

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