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Huai Sun
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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
61731998
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
15271998
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
12931994
Ab initio calculations and force field development for computer simulation of polysilanes
H Sun
Macromolecules 28 (3), 701-712, 1995
8061995
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
7472016
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
6201997
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
5292011
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
5282000
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
4991994
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
4091997
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
2492014
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
2422004
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
2412000
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
1931995
Ab initio characterizations of molecular structures, conformation energies, and hydrogen-bonding properties for polyurethane hard segments
H Sun
Macromolecules 26 (22), 5924-5936, 1993
1641993
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
1342011
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
1062012
Diffusion Monte Carlo simulations of hydrogen fluoride dimers
H Sun, RO Watts
The Journal of chemical physics 92 (1), 603-616, 1990
941990
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
922017
Semi-ionic model for metal oxides and their interfaces with organic molecules
L Zhao, L Liu, H Sun
The Journal of Physical Chemistry C 111 (28), 10610-10617, 2007
852007
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Articles 1–20