| 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 | 5644 | 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 | 1392 | 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 | 1169 | 1994 |
| Ab initio calculations and force field development for computer simulation of polysilanes H Sun Macromolecules 28 (3), 701-712, 1995 | 768 | 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 | 606 | 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 | 559 | 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 | 513 | 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 | 474 | 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 | 449 | 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 | 398 | 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 | 231 | 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 | 218 | 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 | 218 | 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 | 188 | 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 | 158 | 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 | 121 | 2011 |
| Diffusion Monte Carlo simulations of hydrogen fluoride dimers H Sun, RO Watts The Journal of chemical physics 92 (1), 603-616, 1990 | 93 | 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 | 89 | 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 | 83 | 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 | 76 | 2009 |
Lianchi LiuShanghai Jiao Tong UniversityVerified email at sjtu.edu.cn
