Huai Sun

发表

Replica exchange reactive molecular dynamics simulations of initial reactions in zeolite synthesis.

Zhifeng Jing, Liang Xin, Huai Sun, 2015, Physical chemistry chemical physics : PCCP.

The COMPASS force field: parameterization and validation for phosphazenes

Pengyu Y. Ren, J. Fried, Huai Sun, 1998 .

Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations.

W. Goddard, Huai Sun, A. Jaramillo-Botero, 2012, The journal of physical chemistry. A.

COMPASS Force Field for 14 Inorganic Molecules, He, Ne, Ar, Kr, Xe, H2, O2, N2, NO, CO, CO2, NO2, CS2, and SO2, in Liquid Phases

Jie Yang, Huai Sun, Yi Ren, 2000 .

Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

S. Bunte, Huai Sun, 2000 .

Molecular Dynamics Simulations of Methanol to Olefin Reactions in HZSM-5 Zeolite Using a ReaxFF Force Field

Huai Sun, Lianchi Liu, C. Bai, 2012 .

Correction to Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

Tao Cheng, Huai Sun, Andrés Jaramillo-Botero, 2014 .

Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using all-atom TEAM force field

Huai Sun, Zheng Gong, 2019, Fluid Phase Equilibria.

A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures – Using carbon dioxide and n-alkanes as examples

Huai Sun, Zheng Gong, Fenglei Cao, 2017 .

Prediction of Henry's law constants of small gas molecules in liquid ethylene oxide and ethanol using force field methods

Chuanjie Wu, Huai Sun, Xiaofeng Li, 2005 .

On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations

Huai Sun, Liang Wu, Longhua Chen, 2017 .

COMPASS II: extended coverage for polymer and drug-like molecule databases

Huai Sun, Reinier L C Akkermans, Huai Sun, 2016, Journal of Molecular Modeling.

Transferability and nonbond functional form of coarse grained force field - tested on linear alkanes.

Huai Sun, Fenglei Cao, 2015, Journal of chemical theory and computation.

One force field for predicting multiple thermodynamic properties of liquid and vapor ethylene oxide

Tao Cheng, Huai Sun, Xiaofeng Li, 2008 .

Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields

Lifeng Zhao, Huai Sun, Fenglei Cao, 2017, Journal of Molecular Modeling.

Thiophene Derivative as a High Electrochemical Active Anode Material for Sodium-Ion Batteries: The Effect of Backbone Sulfur

Kaixue Wang, Jie-Sheng Chen, Yuanjuan Bai, 2018, Chemistry of Materials.

Single-Crystalline MFI Zeolite with Sheet-Like Mesopores Layered along the a Axis.

S. Che, Lu Han, Huai Sun, 2018, Chemistry.

Hierarchical MFI Zeolites with a Single-Crystalline Sponge-Like Mesostructure.

Hao Xu, S. Che, Lu Han, 2018, Chemistry.

Silicon-induced strain relaxation and enhanced gallium surfactant effects on gallium nitride island shaping

W. Shen, J. Y. Kang, Huai Sun, 2008 .

Exploring the Synergy of LiBH4/NaBH4Additives with Mg(BH4)2Electrolyte Using Density Functional Theory

Joshua D. Deetz, Huai Sun, Fenglei Cao, 2018 .

On the prediction of transport properties of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example

Huai Sun, Jie Ma, Fenglei Cao, 2017 .

Effects of alumina phases on the structure and performance of VOx/Al2O3 catalysts in non-oxidative propane dehydrogenation

De Chen, Huai Sun, Xiang Feng, 2021, Molecular Catalysis.

All-atom and coarse-grained force fields for polydimethylsiloxane

Huai Sun, Fenglei Cao, Liang Wu, 2017 .

Conformational isomers of extraordinary stability: carboxamidate-bridged dimetalloorganic compounds.

Yang Liu, Huai Sun, P. Zavalij, 2009, Chemical communications.

Synergistically Enhanced Electrochemical Performance of Ni3S4-PtX (X = Fe, Ni) Heteronanorods as Heterogeneous Catalysts in Dye-Sensitized Solar Cells.

Q. Qiao, Minghong Wu, Zhiwen Chen, 2017, ACS applied materials & interfaces.

Rose-like I-doped Bi2O2CO3 microspheres with enhanced visible light response: DFT calculation, synthesis and photocatalytic performance.

J. Zai, Xuefeng Qian, Huai Sun, 2017, Journal of hazardous materials.

Synthesis of ternary PbxSn1−xS nanocrystals with tunable band gap

Yafei Zhang, Zhi Yang, Hao Wei, 2011 .

Molecular Structures and Conformations of PolyphosphazenesA Study Based on Density Functional Calculations of Oligomers

Huai Sun, 1997 .

Computational Design of Porous Organic Frameworks for High-Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties

S. Qiu, T. Ben, Yingxin Sun, 2010 .

Adsorption of Ethanol Vapor on Mica Surface under Different Relative Humidities: A Molecular Simulation Study

Huai Sun, T. Cheng, 2012 .

The infrared spectrum and structure of hydrogen fluoride clusters and the liquid : semiclassical and classical studies

R. Watts, Huai Sun, U. Buck, 1992 .

A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites

Yingxin Sun, Huai Sun, Deping Xia, 2022, Molecular Simulation.

Theoretical investigation of the mechanism of ethanol to propene catalyzed by phosphorus-modified FAU zeolite

Yingxin Sun, Huai Sun, Qianggen Li, 2022, Theoretical Chemistry Accounts.

A theoretical study of hydrothermal stability of P-modified ZSM-5 zeolites

Huai Sun, Jing Yang, 2009 .

A Transferrable Coarse-Grained Force Field for Simulations of Polyethers and Polyether Blends

Huai Sun, H. Xiong, Liang Wu, 2018, Macromolecules.

Chiral Bicyclic Imidazole Nucleophilic Catalysts: Design, Synthesis, and Application to the Kinetic Resolution of Arylalkylcarbinols

Huai Sun, F. Xie, Wanbin Zhang, 2014 .

An ab Initio CFF93 All-Atom Force Field for Polycarbonates

Arnold T. Hagler, Huai Sun, A. Hagler, 1994 .

Why are .pi. bonds to phosphorus more stable toward addition reactions than .pi. bonds to silicon

Huai Sun, D. Hrovat, W. T. Borden, 1987 .

π–π interaction of aromatic groups in amphiphilic molecules directing for single-crystalline mesostructured zeolite nanosheets

O. Terasaki, S. Che, Lu Han, 2014, Nature Communications.

Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains

Huai Sun, Michael J. McQuaid, David Rigby, 2004, J. Comput. Chem..

Formation of Mg2Ni with enhanced kinetics: Using MgH2 instead of Mg as a starting material

Min Zhu, Bin Zhao, L. Ouyang, 2012 .

Ab initio calculations and force field development for computer simulation of polysilanes

Huai Sun, Huai Sun, 1995 .

Molecular engineering of microporous crystals: (VII) The molar ratio dependence of the structure-directing ability of piperazine in the crystallization of four aluminophosphates with open-frameworks

Jihong Yu, F. Deng, Huai Sun, 2013 .

Molecular engineering of microporous crystals: (VI) Structure-directing effect in the crystallization process of layered aluminophosphates

Jihong Yu, Huiying Lu, F. Deng, 2012 .

Molecular engineering of microporous crystals: (IV) Crystallization process of microporous aluminophosphate AlPO4-11

Jihong Yu, F. Deng, Huai Sun, 2012 .

Micelle and vesicle formation from supramolecular complexes based on proton-transfer hydrogen bonding

Xiaobin Huang, Hao Wei, Xiaozhen Tang, 2014 .

Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments

Huai Sun, Huai Sun, 1993 .

Manipulation of cholesteric liquid crystal phase behavior and molecular assembly by molecular chirality.

Huai Sun, Liang Wu, 2019, Physical review. E.

ReaxFF-lg: correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials.

W. Goddard, Huai Sun, S. Zybin, 2011, The journal of physical chemistry. A.

Prediction of Na+/NH4+ Exchange in Faujasite Zeolite by Molecular Dynamics Simulation and Thermodynamic Integration Method

Huai Sun, Lin Wang, 2013 .

Stability of Newton black films under mechanical stretch--a molecular dynamics study.

Huai Sun, M. Tang, Xiaoyan Liu, 2013, Langmuir : the ACS journal of surfaces and colloids.

Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules

Huai Sun, Lifeng Zhao, Huai Sun, 2007 .

Ab initio study of the π–π interactions between CO2 and benzene, pyridine, and pyrrole

Huai Sun, Fenglei Cao, Longhua Chen, 2013 .

Prediction of the mutual solubility of water and dipropylene glycol dimethyl ether using molecular dynamics simulation

Huai Sun, T. Cheng, J. Dai, 2012 .

Molecular dynamics simulations of AP/HMX composite with a modified force field.

Heming Xiao, Weihua Zhu, Huai Sun, 2009, Journal of hazardous materials.

A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions

Huai Sun, Zheng Gong, 2017, J. Chem. Inf. Model..

Prediction of Surface and Bulk Partition of Nonionic Surfactants Using Free Energy Calculations.

Huai Sun, Zhe Shen, 2015, The journal of physical chemistry. B.

Surface-bulk partition of surfactants predicted by molecular dynamics simulations.

Huai Sun, Chunwei Yang, 2014, The journal of physical chemistry. B.

Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1,6-dicyclopropane-2,4-hexyne from ReaxFF reactive dynamics.

W. Goddard, Huai Sun, Lianchi Liu, 2011, The journal of physical chemistry. A.

Prediction of thermodynamic, transport and vapor–liquid equilibrium properties of binary mixtures of ethylene glycol and water

Yingxin Sun, Huai Sun, J. Dai, 2011 .

Enthalpies of mixing predicted using molecular dynamics simulations and OPLS force field

Lifeng Zhao, Huai Sun, Xiaofeng Li, 2010 .

Prediction of shear viscosities using periodic perturbation method and OPLS force field

Lifeng Zhao, Huai Sun, Xijun Wang, 2007 .

Diffusion Monte Carlo simulations of hydrogen fluoride dimers

R. Watts, Huai Sun, 1990 .

Prediction of the heat of mixing for binary fluids using molecular dynamics simulation

Chuanjie Wu, Huai Sun, Xiaoguang Bao, 2005 .

Computation of polarizability anisotropies for molecules in dilute solution: An approach to the local field correction

Huai Sun, S. J. Mumby, 1996 .

Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties

Huai Sun, David Rigby, Huai Sun, 1997 .

Ground and excited states calculations of 7-phenylamino-substituted coumarins

Jie Yin, Xuesong Jiang, Huai Sun, 2009 .

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data

Liang Wu, Yanze Wu, Huai Sun, 2019, J. Comput. Chem..

A New Parameterization of an All-Atom Force Field for Cellulose

Huai Sun, Lingci Zhao, Evangelia Charvati, 2021, JOM.

Computer simulations of poly(ethylene oxide): force field, pvt diagram and cyclization behaviour

Huai Sun, David Rigby, Bruce E. Eichinger, 1997 .

Reaction Mechanisms of the Initial Oligomerization of Aluminophosphate.

Joshua D. Deetz, Liang Xin, Huai Sun, 2016, The journal of physical chemistry. A.

Cholesteric ordering predicted using a coarse-grained polymeric model with helical interactions.

Huai Sun, Liang Wu, 2018, Soft matter.

Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H2O)n (n = 1, 2, 3).

N. Wong, Huai Sun, Jiande Gu, 2006, The journal of physical chemistry. B.

Ab Initio Calculations on Small Molecule Analogs of Polycarbonates

Arnold T. Hagler, Huai Sun, A. Hagler, 1995 .

Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations

Yang Liu, Huai Sun, Yang Liu, 2014, Theoretical Chemistry Accounts.

Simulation of NH3 Temperature-Programmed Desorption Curves Using an ab Initio Force Field

Lifeng Zhao, Huai Sun, Lianchi Liu, 2009 .

Origin of the structure-directing effect resulting in identical topological open-framework materials

Huai Sun, Liang Xin, Ruren Xu, 2015, Scientific Reports.

Predicting water uptake in poly(perfluorosulfonic acids) using force field simulation methods.

Huai Sun, Yue Shi, Xiaofeng Li, 2010, Physical chemistry chemical physics : PCCP.

Kinetic effects in predicting adsorption using the GCMC method – using CO2 adsorption on ZIFs as an example

Yingxin Sun, Huai Sun, Fenglei Cao, 2014 .

Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions

Yingxin Sun, Huai Sun, 2013, Journal of Molecular Modeling.

Potential Energy Surfaces Sampled in Cremer-Pople Coordinates and Represented by Common Force Field Functionals for Small Cyclic Molecules.

Huai Sun, Evangelia Charvati, 2023, The journal of physical chemistry. A.

Extension of TEAM Force-Field Database to Ionic Liquids

Huai Sun, Zheng Gong, 2019, Journal of Chemical & Engineering Data.

Temperature Transferability of Force Field Parameters for Dispersion Interactions.

B. Eichinger, Huai Sun, Zheng Gong, 2018, Journal of Chemical Theory and Computation.

Hierarchical atom type definitions and extensible all‐atom force fields

Zhe Shen, Long Chen, Feng Li, 2016, J. Comput. Chem..

Coarse-Grained Force Fields Built on Atomistic Force Fields

Huai Sun, Fenglei Cao, Hao Huang, 2021 .

Predicting Thermodynamic Properties of Alkanes by High-Throughput Force Field Simulation and Machine Learning

Liang Wu, Yanze Wu, Huai Sun, 2018, J. Chem. Inf. Model..

Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide

Huai Sun, Joshua D. Deetz, Fenglei Cao, 2017, J. Chem. Inf. Model..

Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study

Huai Sun, Lin Wang, 2012, Journal of Molecular Modeling.

Exploring the Liquid Structure and Ion Formation in Magnesium Borohydride Electrolyte Using Density Functional Theory

Joshua D. Deetz, Huai Sun, Fenglei Cao, 2018 .

Prediction of partition coefficients and infinite dilution activity coefficients of 1-ethylpropylamine and 3-methyl-1-pentanol using force field methods

Ling Wang, Yang Liu, Huai Sun, 2009 .

On the accuracy of predicting shear viscosity of molecular liquids using the periodic perturbation method.

Tao Cheng, Huai Sun, Lifeng Zhao, 2008, The Journal of chemical physics.

Hierarchical Fe-ZSM-5 zeolite monolithic column for enhanced phosphorylated protein immobilization and identification

Pengyuan Yang, Fang Xu, Jun Yao, 2012 .

An ab initio study of the alpha-fluorination effects on phosphatase inhibitors

Chuanjie Wu, Huai Sun, K. Zhao, 2005 .

An all-atom force field developed for Zn4O(RCO2)6 metal organic frameworks

Yingxin Sun, Huai Sun, 2014, Journal of Molecular Modeling.

Theoretical study on the possibility of using silicon carbide nanotubes as dehydrogenation catalysts for ammonia –borane

Huai Sun, Fenglei Cao, 2012 .

Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage.

Yingxin Sun, Huai Sun, Lin Wang, 2011, Faraday discussions.

Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts

Yang Liu, Huai Sun, Huai Sun, 2011, J. Comput. Chem..

Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters

H. Sun, H. Sun, Huai Sun, 1994, J. Comput. Chem..

π–π interaction of aromatic groups in amphiphilic molecules directing for single-crystalline mesostructured zeolite nanosheets

O. Terasaki, S. Che, Lu Han, 2014, Nature Communications.

Surfactants with Aromatic-Group Tail and Single Quaternary Ammonium Head for Directing Single-Crystalline Mesostructured Zeolite Nanosheets

S. Che, Dongdong Xu, Zhifeng Jing, 2014 .

Predicting the adsorption of n-perfluorohexane (n-C6F14) on BAM-P109 activated carbon using an ab initio force field

Zhifeng Jing, Huai Sun, Fenglei Cao, 2016 .

Transferability and nonbond functional form of coarse grained force field - tested on linear alkanes.

Huai Sun, Fenglei Cao, 2015, Journal of chemical theory and computation.

Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts

Huai Sun, Yang Liu, 2011, J. Comput. Chem..