|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | The ReaxFF reactive force-field: development, applications and future directions显示文摘The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material properties.Methods based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a system.Alternatively,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger scales.Such methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive events.The ReaxFF method was developed to help bridge this gap.Approaching the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM calculations.This article provides an overview of the development,application,and future directions of the ReaxFF method. | Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin | 2016 | npj Computational Materials2016，，1： | 22 |
| 2 | The influence of sizings on the durability of high-temperature polymer composites 显示文摘 | ALLRED R E WESSON S P SHIN E E | 2003 | High Performance Polymers2003，15，4： | 1 |
| 3 | Capsular block syndrome after cata- ract surgery:clinical analysis and classification显示文摘 | Kim H K Shin J P | 2008 | J Cata- ract Refract Surg2008，34，3： | 1 |
| 4 | Enhanced apoptotic effect ofcombined modality of 9 -hydroxypheophorbide alpha-mediatedphotodynamic therapy and carboplatin on AMC-HN-3 human headand neck cancer cells显示文摘 | He P Ahn JC Shin JI | 2009 | Oncol Rep2009，21，2： | 1 |
| 5 | Assessment of plama enhanced machining for improved machinability of Inconel718显示文摘 | Nowak JW Shin Y C Incropera F P | 1997 | Journal of Manufacturing Science and Engineering1997，119，： | 1 |
| 6 | Growth and physical properties of epitaxial metastable cubic TAN(001) 显示文摘 | Shin C S Gall D Desjardins P | 1999 | Appl Phys Lett1999，75，24： | 1 |
| 7 | Increased plasma concen trations of lipoprotein(a) during a low-fat, high-carbohydrate diet are associated with increased plasma concentrations of apolipopro- rein C-Ⅲ bound to apolipoprotein B-containing lipoproteins显示文摘 | Shin M J Blanche P J Rawlings RS | 2007 | Am J Clin Nutr2007，85，6： | 1 |
| 8 | Vasoconstric- tire neurovascular coupling during focal ischemic depo- larizations 显示文摘 | Shin H K Dunn A K Jones P B | 2006 | J Cere Blood Flow Metab2006，26，8： | 1 |
| 9 | Deformation mechanisms and constitutive modeling for silicon nitride undergoing laser-assisted machining显示文摘 | LEI S SHIN Y C INCROPERA F P | | 0，，15： | 1 |
| 10 | Study on ice slurry production by water spray显示文摘 | KIM B S SHIN H T LEE Y P | | 0，，2： | 1 |
| 11 | Film cooling effectiveness and heat transfer coefficient distributions around diffusion shaped holes显示文摘 | Yu Y Yen C H Shin T I P | | 0，，： | 1 |
| 12 | Design of a boil-off natural gas relique faction control system for LNG carriers显示文摘 | SHIN Y LEE Y P | 2009 | Ap- plied Energy2009，86，： | 1 |
| 13 | Carcinoma arising from preexisting pregnancy-like and cystic hypersecretory hyperplasia lesions of the breast:a clinicopathologic study of 9 patients显示文摘 | Shin S J Rosen P P | 2004 | Am J Surg Pathol2004，28，： | 1 |
| 14 | Antibacterial activity of chitosans and chitosan oligomers with different molecular weights显示文摘 | Hong K N Na Y P Shin H L | 2002 | International Journal of Food Microbiology2002，，74： | 1 |
| 15 | Expression of KT/KUP Genes in Arabidopsis and the Role of Root Hairs in K + Uptake显示文摘 | Ahn S J Shin R Schachtman D P | 2004 | Plant Physiology2004，134，3： | 1 |
| 16 | A generalized approach to the modification of solid surfaces显示文摘 | Ryu D Y Shin K Drockenmuller K Hawker C J Russell T P | 2005 | Science2005，308，： | 1 |
| 17 | Amelioration of marine farming impact on the benthic environment using artificial reefs as biofilters显示文摘 | Gao Q F Shin P K S Xu W Z | 2008 | Marine Pollution Bulletin2008，57，： | 1 |
| 18 | A genetic effect of IL-5 receptor cx polymorphism in patients with aspirin-exacerbated respiratory disease显示文摘 | Losol P Kim SH Shin YS | 2013 | Exp Mol Med2013，45，3： | 1 |
| 19 | Severe bioerosion causedby an outbreak of corallivorous Drupella and Diadema atHoi Ha Wan Marine Park, Hong Kong 显示文摘 | Lam K Shin P K S Hodgson P | 2007 | Coral Reefs2007，26，4： | 1 |
| 20 | Evidence that pro- tease-activated receptor-2 mediate trypsin-induced reversal of stellation in cultured rat astrocytes 显示文摘 | Gyu H P Jae R R Shin Ch Y | 2006 | Neuroscience Research2006，，54： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员