[1] |
Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor R H, Nelson L J, Hart G L W, Sanvito S, Buongiorno-Nardelli M, Mingo N and Levy O 2012 Comput. Mater. Sci. 58 227
|
[2] |
https://www.whitehouse.gov/sites/default/files/microsites/os tp/NSTC/mgi_strategic_plan_-_dec2014.pdf
|
[3] |
Bajorath J 2002 Nature Reviews Drug Discovery 1 882
|
[4] |
ten Bosch J R and Grody W W 2008 Journal of Molecular Diagnostics 10 484
|
[5] |
Howe D, Costanzo M, Fey P, Gojobori T, Hannick L, HideW, Hill D P, Kania R, Schaeffer M, St Pierre S, Twigger S, White O and Rhee S Y 2008 Nature 455 47
|
[6] |
Cawse J N 2002 Experimental Design for Combinatorial and High Throughput Materials Development (Wiley-VCH) p. 336
|
[7] |
Xiang X D, Sun X, Briceno G, Lou Y, Wang K A, Chang H, Wallace-Freedman W G, Chen S W and Schultz P G 1995 Science 268 1738
|
[8] |
Shimizu K D, Snapper M L and Hoveyda A H 1998 Chem. Eur. J. 4 1885
|
[9] |
Jandeleit B, Schaefer D J, Powers T S, Turner H W and Weinberg W H 1999 Angew. Chem. Int. Ed. 38 2494
|
[10] |
Scheidtmann J, Weiß P A and Maier W F 2001 Appl. Catal. A-Gen. 222 79
|
[11] |
Inglese J, Auld D S, Jadhav A, Johnson R L, Simeonov A, Yasgar A, Zheng W and Austin C P 2006 Proc. Natl. Acad. Sci. USA 103 11473
|
[12] |
Potyrailo R A, Chisholm B J, Olson D R, Brennan M J and Molaison C A 2002 Anal. Chem. 74 5105
|
[13] |
Potyrailo R A, Chisholm B J, Morris W G, Cawse J N, Flanagan W P, Hassib L, Molaison C A, Ezbiansky K, Medford G and Reitz H 2003 J. Comb. Chem. 5 472
|
[14] |
Hoogenboom R, Meier M A R and Schubert U S 2003 Macromol. Rapid Commun. 24 16
|
[15] |
Pope A J, Haupts U M and Moore K J 1999 Drug Discov. Today 4 350
|
[16] |
Setyawan W and Curtarolo S 2010 Comput. Mater. Sci. 49 299
|
[17] |
Strasser P, Fan Q, Devenney M and Weinberg W H, Liu P and Norskov J K 2003 J. Phys. Chem. B 107 11013
|
[18] |
Greeley J, Jaramillo T F, Bonde J, Chorkendorff I and Norskov J K 2006 Nat. Mater. 5 909
|
[19] |
Andersson M P, Bligaard T, Kustov A, Larsen K E, Greeley J, Johannessen, Christensen C H and Norskov J K 2006 J. Catal. 239 501
|
[20] |
Low J J, Benin A I, Jakubczak P, Abrahamian J F, Faheem S A and Willis R R 2009 J. Am. Chem. Soc. 131 15834
|
[21] |
Wang S, Wang Z, Setyawan W, Mingo N and Curtarolo S 2011 Phys. Rev. X 1 021012
|
[22] |
Yang J, Li H M, Wu T, Zhang W Q, Chen L D and Yang J H 2008 Adv. Funct. Mater. 18 1
|
[23] |
Zhang J W, Liu R H, Cheng N, Zhang Y B, Yang J H, Uher C, Shi X, Chen L D and Zhang W Q 2014 Adv. Mater. 26 3848
|
[24] |
Armiento R, Kozinsky B, Fornari M and Ceder G 2011 Phys. Rev. B 84 014103
|
[25] |
Setyawan W, Gaume R M, Lam S, Feigelson R S and Curtarolo S 2011 Acs Combinatorial Science 13 382
|
[26] |
Yang K, Setyawan W, Wang S, Nardelli B and Curtarolo 2012 Nat. Mater. 11 614
|
[27] |
Hautier G, Jain A, Ong S P, Kang B, Moore C, Doe R and Ceder G 2011 Chem. Mater. 23 3495
|
[28] |
Hautier G, Jain A, Chen H, Moore C, Ong S P and Ceder G 2011 J. Mater. Chem. 21 17147
|
[29] |
Willems T F, Rycroft C H, Kazi M, Meza J C and Haranczyk M 2012 Micropor. Mesopor. Mater. 149 134
|
[30] |
Gao J, Chu G, He M, Zhang S, Xiao R J, Li H and Chen L Q 2014 Sci. China-Phys. Mech. Astron. 57 1526
|
[31] |
Morgan D, Ceder G and Curtarolo S 2005 Meas. Sci. Technol. 16 296
|
[32] |
Jain A, Hautier G, Moore C J, Ong S P, Fischer C C, Mueller T, Persson K A and Ceder G 2011 Comp. Mater. Sci. 50 2295
|
[33] |
Buch I, Harvey M J, Giorgino T, Anderson D P and De Fabritiis G 2010 J. Chem. Inf. Model. 50 397
|
[34] |
Dolinsky T J, Neilsen J E, McCammon J A and Baker N A 2004 Nucleic Acids Res. 32 W665
|
[35] |
Hornig M and Klamt A 2005 J. Chem. Inf. Model. 45 1169
|
[36] |
Pronk S, Páll S, Schulz R, Larsson P, Bjelkmar P, Apostolov R, Shirts M R, Smith J C, Kasson P M, van der Spoel D, Hess B and Lindahl E 2013 Bioinformatics 29 845
|
[37] |
Jain A, Ong S P, ChenW, Medasani B, Qu X, Kocher M, Brafman M, Petretto G, Rignanese G M, Hautier G, Gunter D and Persson K A 2015 Concurrency Computat.: Pract. Exper. 27 5037
|
[38] |
Garrity K F, Bennett J W, Rabe K M and Vanderbilt D 2014 Comp. Mater. Sci. 81 446
|
[39] |
Zu C X and Li H 2011 Energy Environ. Sci. 4 2614
|
[40] |
Ceder G, Chiang Y M, Sadoway D R, Aydinol M K, Jang Y I and Huang B 1998 Nature 392 694
|
[41] |
Anurova N A, Blatov V A, Ilyushin G D, Blatova O A, Ivanov-Schitz A K and Dem'yanets L N 2008 Solid State Ionics 179 2248
|
[42] |
Thomas N W 1991 Acta Cryst. 47 588
|
[43] |
Müller C, Zienicke E, Adams S, Habasaki J and Maass P 2007 Phys. Rev. B 75 014203
|
[44] |
Adams S and Rao R P 2009 Phys. Chem. Chem. Phys. 11 3210
|
[45] |
Hafner J, Wolverton C and Ceder G 2006 MRS Bull. 31 659
|
[46] |
Meng Y S and Arroyo-de Dompablo M E 2009 Energy Environ. Sci. 2 589
|
[47] |
Ouyang C Y and Chen L Q 2013 Sci. China-Phys. Mech. Astron. 56 2278
|
[48] |
Goodenough J B and Kim Y 2010 Chem. Mater. 22 587
|
[49] |
Ling S G, Gao J, Chu G, Huang J, Xiao R J, Ouyang C Y, Li H and Chen L Q 2015 Mater. China 34 23
|
[50] |
Mueller T, Hautier G, Jain A and Ceder G 2011 Chem. Mater. 23 3854
|
[51] |
Nishijima M, Ootani T, Kamimura Y, Sueki T, Esaki S, Murai S, Fujita K, Tanaka K, Ohira K, Koyama Y and Tanaka I 2014 Nat. Commun. 5 4553
|
[52] |
Li H, Wang Z X, Chen L Q and Huang X J 2009 Adv. Mater. 21 4593
|
[53] |
Kirklin S, Meredig B and Wolverton C 2013 Adv. Energy Mater. 3 252
|
[54] |
Kamaya N, Homma K, Yamakawa Y, Hirayama M, Kanno R, Yonemura M, Kamiyama T, Kato Y, Hama S, Kawamoto K and Mitsui A 2011 Nat. Mater. 10 682
|
[55] |
Adams S and Rao R P 2011 Phys. Status Solidi A 208 1746
|
[56] |
Zhang S, Wang S F, Ling S G, Gao J, Wu J Y, Xiao R J, Li H and Chen L Q 2014 Energy Storage Sci. Tech. 3 376
|
[57] |
Fujimura K, Seko A, Koyama Y, Kuwabara A, Kishida I, Shitara K, Fisher C A J, Moriwake H and Tanaka I 2013 Adv. Energy Mater. 3 980
|
[58] |
Halls M D and Tasaki K 2010 J. Power Sources 195 1472
|