KIFF Database - Reactive Force Field
Last updated : 2018. 2. 6
*Developed date without DOI
ID
Description Elements Author
*Published
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1 ReaxFF For SiAlLi C, H, O, Si, Al, Li, F, P, B Sang Soo Han 2015-08-01
2 Carbon-Hydrogen-Oxygen (C-H-O) Systems C, H, O K. Chenoweth, Adri C. T. van Duin, W.A. Goddard 2008-01-01
3 Ammonia Borane H, O, N, B M.R.Weismiller, Adri C. T. van Duin, J. Lee, R.A. Yetter 2010-04-01
4 Al/C/H/O Interactions Al, C, H, O Sungwook Hong, Adri C. T. van Duin 2016-04-13
5 AuSCH C, H, S, Au Tommi T. Järvi, Adri C. T. van Duin, Kai Nordlund, William A. GoddardIII 2011-07-24
6 2013 C C Sriram Goverapet Srinivasan, Adri C. T. van Duin, P. Ganesh 2015-01-06
7 C-2013 + He/Ne/Ar/Kr C, H, Ar, He, Ne, Kr Kichul Yoon, Ali Rahnamoun, Jacob L. Swett, Vighter Iberi, David A. Cullen, Ivan V. Vlassiouk, Alex Belianinov, Stephen Jesse, Xiahan Sang, Olga S. Ovchinnikova, Adam J. Rondinone, Raymond R. Unocic, Adri C. T. van Duin 2016-08-17
8 C/H/B/N force field C, H, B, N Sung Jin Pai, Byung Chul Yeo, Sang Soo Han 2015-12-02
9 sodium intrusion in graphitic cathodes C, H, Na Eirik Hjertenæs, Anh Quynh Nguyena, Henrik Koch 2016-11-02
10 Hydrocarbon Oxidation C, H, O Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard , III 2008-01-16
11 Glycine C, H, O, N Obaidur Rahaman, Adri C. T. van Duin, William A. GoddardIII, Douglas J. Doren 2010-12-17
12 Protein/Silica/CuOx/Ag/ZnO C, H, O, N, Si, Cu, Ag, Zn A.Lloyd, D.Cornil, A.C.T.van Duin, D.van Duin, R.Smith, S.D.Kenny, J.Cornil, D.Beljonne 2015-11-27
13 CuBTC/NH3/H2O C, H, O, N, S, Mg, P, Na, Cu Liangliang Huang, Teresa Bandosz, Kaushik L. Joshi, Adri C. T. van Duin, Keith E. Gubbins 2013-01-01
14 amino acids on copper C, H, O, N, S, Mg, P, Na, Cu, Cl Susanna Monti, Cui Li, Vincenzo Carravetta 2013-02-14
15 prot_ff + GFA WGG WG Hobza_DB C, H, O, N, S, Mg, P, Na, Cu, Cl Susanna Monti, Alessandro Corozzi, Peter Fristrup, Kaushik L. Joshi, Yun Kyung Shin, Peter Oelschlaeger, Adri C. T. van Duin, Vincenzo Barone 2013-07-10
16 C/h C, H, O, N, S, Mg, P, Na, Cu, Cl Susanna Monti, Cui Li, Vincenzo Carravetta 2013-02-14
17 c/h/o/all_carbon/sulfonate/phosphate/ti/na/cl/water C, H, O, N, S, Mg, P, Na, Ti, Cl, F Sung-Yup Kim, Adri C.T. van Duin, James D. Kubicki 2012-11-29
18 iO2-surface defects Stijn Huygh C, H, O, N, S, Mg, P, Na, Ti, Cl, F Stijn Huygh, .AnnemieBogaertsa, Adri C.T.van Duinb, Erik C.Neytsa 2014-09-16
19 CYS on Gold 2015 C, H, O, N, S, Mg, P, Na, Ti, Cl, F, Au Susanna Monti, Vincenzo Carravetta, Hans Ã…gren 2016-01-05
20 nitramines (RDX/HMX/TATB/PETN) C, H, O, N, S, Si Luzheng Zhang, Sergey V. Zybin, Adri C. T. van Duin, Siddharth Dasgupta, William A. Goddard III, Edward M. Kober 2009-10-01
21 c/h/o/Si/C August 3 C, H, O, N, S, Si David A. Newsome, Debasis Sengupta, Hosein Foroutan, Michael F. Russo, Adri C. T. van Duin 2012-07-03
22 nitramines (RDX/HMX/TATB/PETN))+innervdWaa+lg C, H, O, N, S, Si Lianchi Liu, Yi Liu, Sergey V. Zybin, Huai Sun, William A. Goddard III 2011-09-02
23 Si/SiO/SiN interactions March 9 2006 -reparameterized C, H, O, N, S, Si Anant D. Kulkarni, Donald G. Truhlar, Sriram Goverapet Srinivasan, Adri C. T. van Duin, Paul Norman, Thomas E. Schwartzentruber 2012-12-04
24 H/O/Si/Al for aluminosilicates George P Feb 2014 C, H, O, N, S, Si, Ca, Cs, K, Sr, Na, Mg, Al Kaushik L. Joshi, George Psofogiannakis, Adri C. T. van Duin, Sumathy Raman 2014-07-01
25 H/O/Si/Al/Cu. Psofogiannakis et al. January 2015 C, H, O, N, S, Si, Ca, Cs, K, Sr, Na, Mg, Al, Cu George M. Psofogiannakis, John F. McCleerey, Eugenio Jaramillo, Adri C. T. van Duin 2015-03-03
26 Psofogiannakis and van Duin 2015 Ge/Si/H C, H, O, N, S, Si, Ge George Psofogiannakis, Adri C. T. van Duin 2015-08-21
27 c/h/o/si/al acidic zeolite force field Dec. 2011 C, H, O, N, S, Si, Na, Al Chen Bai, Lianchi Liu, Huai Sun 2012-03-05
28 Gly with dummy N-P parameters C, H, O, N, S, Si, Na, P Bo Zhang, Adri C. T. van Duin, J Karl Johnson 2014-10-06
29 nitramines (RDX/HMX/TATB/PETN) added C, H, O, N, S, Si, Pt Luzheng Zhang, Adri C. T. van Duin, Sergey V. Zybin, William A. Goddard III 2009-07-14
30 Cu, Ni, Co and all-carbon with Y/Zr/Ba C, H, O, N, S, Si, Pt, Zr, Ni, Cu, Co, Y, Ba Boris V. Merinov, Jonathan E. Mueller, Adri C. T. van Duin, Qi An, William A. Goddard III 2014-11-04
31 nanotubes C, H, O, N, S, Si, Pt, Zr, Ni, Cu, Co Kevin D. Nielson, Adri C. T. van Duin, Jonas Oxgaard, Wei-Qiao Deng, William A. Goddard III 2004-12-31
32 Cu, Ni, Co and all-carbon C, H, O, N, S, Si, Pt, Zr, Ni, Cu, Co, He, Ar, Kr, Xe Amar M. Kamat, Adri C. T. van Duin, Alexei Yakovlev 2010-11-10
33 BaZrYOH fuel cells March 2007. C, H, O, N, Zr, Y, Ba Adri C. T. van Duin, Boris V. Merinov, Seung Soon Jang, William A. Goddard III 2008-03-19
34 Mueller,Hartke Disulfides 2016 C, H, O, S Julian Müller, Bernd Hartke 2016-07-14
35 c/h/o/s/f/cl Jan30_2012 C, H, O, S, F, Cl, N Mitchell A. Wood, Adri C. T. van Duin, Alejandro Strachan 2014-01-08
36 Thermal Decomposition of a Poly(dimethylsiloxane) Polymer C, H, O, Si Kimberly Chenoweth, Sam Cheung, Adri C. T. van Duin, William A. Goddard III, Edward M. Kober 2005-04-20
37 Platinum Clusters and Carbon Platelets C, H, Pt Carlos F. Sanz-Navarro, Per-Olof Åstrand, De Chen, Magnus Rønning, Adri C. T. van Duin, Timo Jacob, William A. Goddard. III 2008-01-25
38 Co Co Xue-Qing Zhang, Eldhose Iype, Silvia V. Nedea, Antonius P. J. Jansen, Bartłomiej M. Szyja, Emiel J. M. Hensen, Rutger A. van Santen 2014-03-13
39 Glycine November 21 C, H, O, N Obaidur Rahaman, Adri C. T. van Duin, William A. Goddard III, and Douglas J. Doren 2010-12-17
40 Cr/O/Fe/S/C/H force field 2014 C, H, O, Fe, S, Cr Yun Kyung Shin, Hyunwook Kwak, Alex V. Vasenkov, Debasis Sengupta, Adri C.T. van Duin 2015-10-30
41 H/O/N/B for AB H, O, N, B Michael R. Weismiller, Adri C. T. van Duin, Jongguen Lee, Richard A. Yetter 2010-04-12
42 Cu/O/H force field H, O, Cu, Cl Adri C. T. van Duin, Vyacheslav S. Bryantsev, Mamadou S. Diallo, William A. Goddard, Obaidur Rahaman, Douglas J. Doren, David Raymand, Kersti Hermansson 2010-08-13
43 Li/Si/Al/O force field March 2016_JPCA H, O, Si, Al, Li Alireza Ostadhossein, Sung-Yup Kim, Ekin D. Cubuk, Yue Qi, Adri C. T. van Duin 2016-03-15
44 Li/S PCCP 2014 S, Li Md Mahbubul Islam, Alireza Ostadhossein, Oleg Borodin, A. Todd Yeates, William W. Tipton, Richard G. Hennig, Nitin Kumarf, Adri C. T. van Duin 2014-12-16
45 Ni/C/H April 2009 C, H, Ni Jonathan E. Mueller, Adri C. T. van Duin, William A. Goddard III 2010-02-26
46 Feb06 2014 Ni/C/H/O/vacancy + Ni/COx CZ C, H, O, Ni F. Tavazza, T. P. Senftle, C. Zou, C. A. Becker, A. C. T van Duin 2015-05-08
47 Pt/O (D. Fantauzzi 2014) O, Pt Donato Fantauzzi, Jochen Bandlow, Lehel Sabo, Jonathan E. Mueller, Adri C. T. van Duin, Timo Jacob 2014-09-17
48 Pd/H 15April2013 H, Pd Thomas P. Senftle, Michael J. Janik, Adri C. T. van Duin 2014-02-11
49 Oxidative Dehydrogenation on Vanadium Oxide Catalysts C, H, O, V Kimberly Chenoweth, Adri C. T. van Duin, Petter Persson, Mu-Jeng Cheng, Jonas Oxgaard, William A. Goddard III 2008-07-25
50 revised C-2013 C, H, O Roger Smith, Kenny Jolley, Chris Latham, Malcolm Heggie, Adri van Duin, Diana van Duin, Houzheng Wue 2016-11-17
Supported by NRF Nano Materials Technology Development Program of Korea