Huai Sun
Cited by
Cited by
COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds
H Sun
The Journal of Physical Chemistry B 102 (38), 7338-7364, 1998
The COMPASS force field: parameterization and validation for phosphazenes
H Sun, P Ren, JR Fried
Computational and Theoretical Polymer Science 8 (1-2), 229-246, 1998
An ab initio CFF93 all-atom force field for polycarbonates
H Sun, SJ Mumby, JR Maple, AT Hagler
Journal of the American Chemical society 116 (7), 2978-2987, 1994
Ab initio calculations and force field development for computer simulation of polysilanes
H Sun
Macromolecules 28 (3), 701-712, 1995
Computer simulations of poly (ethylene oxide): force field, pvt diagram and cyclization behaviour
D Rigby, H Sun, BE Eichinger
Polymer International 44 (3), 311-330, 1997
COMPASS II: extended coverage for polymer and drug-like molecule databases
H Sun, Z Jin, C Yang, RLC Akkermans, SH Robertson, NA Spenley, ...
Journal of molecular modeling 22, 1-10, 2016
Molecular modeling of energetic materials: the parameterization and validation of nitrate esters in the COMPASS force field
SW Bunte, H Sun
The Journal of Physical Chemistry B 104 (11), 2477-2489, 2000
Force field for computation of conformational energies, structures, and vibrational frequencies of aromatic polyesters
H Sun
Journal of Computational Chemistry 15 (7), 752-768, 1994
ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials
L Liu, Y Liu, SV Zybin, H Sun, WA Goddard III
The Journal of Physical Chemistry A 115 (40), 11016-11022, 2011
Polysiloxanes: ab initio force field and structural, conformational and thermophysical properties
H Sun, D Rigby
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 53 (8 …, 1997
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
J Yang, Y Ren, A Tian, H Sun
The Journal of Physical Chemistry B 104 (20), 4951-4957, 2000
π–π interaction of aromatic groups in amphiphilic molecules directing for single-crystalline mesostructured zeolite nanosheets
D Xu, Y Ma, Z Jing, L Han, B Singh, J Feng, X Shen, F Cao, P Oleynikov, ...
Nature Communications 5 (1), 4262, 2014
Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains
MJ McQuaid, H Sun, D Rigby
Journal of computational chemistry 25 (1), 61-71, 2004
Ab initio calculations on small molecule analogs of polycarbonates
H Sun, SJ Mumby, JR Maple, AT Hagler
The Journal of Physical Chemistry 99 (16), 5873-5882, 1995
Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments
H Sun
Macromolecules 26 (22), 5924-5936, 1993
Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1, 6-dicyclopropane-2, 4-hexyne from ReaxFF reactive dynamics
L Liu, C Bai, H Sun, WA Goddard III
The Journal of Physical Chemistry A 115 (19), 4941-4950, 2011
Diffusion Monte Carlo simulations of hydrogen fluoride dimers
H Sun, RO Watts
The Journal of chemical physics 92 (1), 603-616, 1990
Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations
L Liu, A Jaramillo-Botero, WA Goddard III, H Sun
The Journal of Physical Chemistry A 116 (15), 3918-3925, 2012
Rose-like I-doped Bi2O2CO3 microspheres with enhanced visible light response: DFT calculation, synthesis and photocatalytic performance
J Zai, F Cao, N Liang, K Yu, Y Tian, H Sun, X Qian
Journal of hazardous materials 321, 464-472, 2017
Molecular dynamics simulations of AP/HMX composite with a modified force field
W Zhu, X Wang, J Xiao, W Zhu, H Sun, H Xiao
Journal of hazardous materials 167 (1-3), 810-816, 2009
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