Cross Reference Logo
Citations to this article as recorded by CrossRef and RSC Journals (174 citations).

Jack Yang, Nathan Li and Sean Li
CrystEngComm, 2019, 21, 6173
DOI: 10.1039/C9CE01190K

Alastair J. A. Price, Alberto Otero-de-la-Roza and Erin R. Johnson
Chem. Sci., 2023, 14, 1252
DOI: 10.1039/D2SC05997E

Francesco Marin, Alessandro Zappi, Dora Melucci and Lucia Maini
Mol. Syst. Des. Eng., 2023, 8, 500
DOI: 10.1039/D2ME00240J

Aloka A. Marasinghe, Boris B. Averkiev and Christer B. Aakeröy
CrystEngComm, 2025, 27, 7000
DOI: 10.1039/D5CE00839E

Ismael Gómez García and Maciej Haranczyk
CrystEngComm, 2020, 22, 7242
DOI: 10.1039/C9CE01753D

Rose K. Cersonsky, Maria Pakhnova, Edgar A. Engel and Michele Ceriotti
Chem. Sci., 2023, 14, 1272
DOI: 10.1039/D2SC06198H

Eric Sperlich, Alexandra Kelling, George Kwesiga and Bernd Schmidt
CrystEngComm, 2022, 24, 4731
DOI: 10.1039/D2CE00169A

Xiaolong Zheng, Peng Zheng and Rui-Zhi Zhang
Chem. Sci., 2018, 9, 8426
DOI: 10.1039/C8SC02648C

Chi Y. Cheng, Josh E. Campbell and Graeme M. Day
Chem. Sci., 2020, 11, 4922
DOI: 10.1039/D0SC00554A

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper and Berend Smit
Chem. Sci., 2020, 11, 5423
DOI: 10.1039/D0SC00049C

Veronika Brune, Matthias Grosch, René Weißing, Fabian Hartl, Michael Frank, Shashank Mishra and Sanjay Mathur
Dalton Trans., 2021, 50, 12365
DOI: 10.1039/D1DT01397A

Caroline Desgranges and Jerome Delhommelle
Mol. Syst. Des. Eng., 2021, 6, 52
DOI: 10.1039/D0ME00134A

Georgiy K. Ozerov, Dmitry S. Bezrukov and Alexei A. Buchachenko
Phys. Chem. Chem. Phys., 2019, 21, 16549
DOI: 10.1039/C9CP02119A

Zhongqi Ren, Xinjian Chen, Guojia Yu, Yinglei Wang, Bin Chen and Zhiyong Zhou
CrystEngComm, 2020, 22, 5237
DOI: 10.1039/D0CE00602E

David P. McMahon, Andrew Stephenson, Samantha Y. Chong, Marc A. Little, James T. A. Jones, Andrew I. Cooper and Graeme M. Day
Faraday Discuss., 2018, 211, 383
DOI: 10.1039/C8FD00031J

Michael J. Willatt, Félix Musil and Michele Ceriotti
Phys. Chem. Chem. Phys., 2018, 20, 29661
DOI: 10.1039/C8CP05921G

Imanuel Bier, Dana O'Connor, Yun-Ting Hsieh, Wen Wen, Anna M. Hiszpanski, T. Yong-Jin Han and Noa Marom
CrystEngComm, 2021, 23, 6023
DOI: 10.1039/D1CE00745A

Edgar A. Engel, Andrea Anelli, Albert Hofstetter, Federico Paruzzo, Lyndon Emsley and Michele Ceriotti
Phys. Chem. Chem. Phys., 2019, 21, 23385
DOI: 10.1039/C9CP04489B

Thomas C. Nicholas, Andrew L. Goodwin and Volker L. Deringer
Chem. Sci., 2020, 11, 12580
DOI: 10.1039/D0SC03287E

Toshiki Higashino, Shunto Arai, Satoru Inoue, Seiji Tsuzuki, Yukihiro Shimoi, Sachio Horiuchi, Tatsuo Hasegawa and Reiko Azumi
CrystEngComm, 2020, 22, 3618
DOI: 10.1039/D0CE00285B

Gregory J. O. Beran
Chem. Sci., 2023, 14, 13290
DOI: 10.1039/D3SC03903J

Peng Hu, Jun Ye and Hui Jiang
J. Mater. Chem. C, 2019, 7, 5858
DOI: 10.1039/C9TC01268K

Minggao Feng, Chengxi Zhao, Graeme M. Day, Xenophon Evangelopoulos and Andrew I. Cooper
Chem. Sci., 2025, 16, 12844
DOI: 10.1039/D5SC00677E

Sharmarke Mohamed, Ahmad A. Alwan, Tomislav Friščić, Andrew J. Morris and Mihails Arhangelskis
Faraday Discuss., 2018, 211, 401
DOI: 10.1039/C8FD00036K

Jack Yang
J. Mater. Chem. C, 2020, 8, 16815
DOI: 10.1039/D0TC04515B

Aleks Reinhardt, Chris J. Pickard and Bingqing Cheng
Phys. Chem. Chem. Phys., 2020, 22, 12697
DOI: 10.1039/D0CP02513E

Volker L. Deringer, Davide M. Proserpio, Gábor Csányi and Chris J. Pickard
Faraday Discuss., 2018, 211, 45
DOI: 10.1039/C8FD00034D

Flaviano Della Pia, Benjamin X. Shi, Venkat Kapil, Andrea Zen, Dario Alfè and Angelos Michaelides
Chem. Sci., 2025, 16, 11419
DOI: 10.1039/D5SC01325A

Sylvia L. Hanna and Omar K. Farha
Chem. Sci., 2023, 14, 4219
DOI: 10.1039/D3SC00788J

Ajnabiul Hoque and Raghavan B. Sunoj
Digital Discovery, 2022, 1, 926
DOI: 10.1039/D2DD00084A

Nikita Rybin, Ivan S. Novikov and Alexander Shapeev
Phys. Chem. Chem. Phys., 2025, 27, 5141
DOI: 10.1039/D4CP04578E

Andrea Anelli, Hanno Dietrich, Philipp Ectors, Frank Stowasser, Tristan Bereau, Marcus Neumann and Joost van den Ende
CrystEngComm, 2024, 26, 5845
DOI: 10.1039/D4CE00752B

Tim Würger, Linqian Wang, Darya Snihirova, Min Deng, Sviatlana V. Lamaka, David A. Winkler, Daniel Höche, Mikhail L. Zheludkevich, Robert H. Meißner and Christian Feiler
J. Mater. Chem. A, 2022, 10, 21672
DOI: 10.1039/D2TA04538A

Takuya Taniguchi
CrystEngComm, 2024, 26, 631
DOI: 10.1039/D3CE01263H

Sheena Agarwal, Shweta Mehta and Kavita Joshi
New J. Chem., 2020, 44, 8545
DOI: 10.1039/D0NJ00633E

Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson and Kim E. Jelfs
Phys. Chem. Chem. Phys., 2019, 21, 5059
DOI: 10.1039/C8CP07603K

Tzu-Hsuan Chao, Alexander Foncerrada, Patrick J. Shamberger and Daniel P. Tabor
Soft Matter, 2025, 21, 5957
DOI: 10.1039/D5SM00353A

Jack Yang, Ziqi Yin and Sean Li
Phys. Chem. Chem. Phys., 2025, 27, 9095
DOI: 10.1039/D5CP00138B

Christopher R. Taylor, Patrick W. V. Butler and Graeme M. Day
Faraday Discuss., 2025, 256, 434
DOI: 10.1039/D4FD00105B

Wegood M. Awad, Daniel W. Davies, Daichi Kitagawa, Jad Mahmoud Halabi, Marieh B. Al-Handawi, Ibrahim Tahir, Fei Tong, Gonzalo Campillo-Alvarado, Alexander G. Shtukenberg, Tamador Alkhidir, Yuki Hagiwara, Mubarak Almehairbi, Linfeng Lan, Shodai Hasebe, Durga Prasad Karothu, Sharmarke Mohamed, Hideko Koshima, Seiya Kobatake, Ying Diao, Rajadurai Chandrasekar, Hongyu Zhang, Changquan Calvin Sun, Christopher Bardeen, Rabih O. Al-Kaysi, Bart Kahr and Panče Naumov
Chem. Soc. Rev., 2023, 52, 3098
DOI: 10.1039/D2CS00481J

Chengxi Zhao, Linjiang Chen, Yu Che, Zhongfu Pang, Xiaofeng Wu, Yunxiang Lu, Honglai Liu, Graeme M. Day and Andrew I. Cooper
Nat Commun, 2021, 12
DOI: 10.1038/s41467-021-21091-w

Zeqing Jin, Zhizhou Zhang, Kahraman Demir and Grace X. Gu
Matter, 2020, 3, 1541
DOI: 10.1016/j.matt.2020.08.023

G Duva, L Pithan, A Gerlach, A Janik, A Hinderhofer and F Schreiber
J. Phys.: Condens. Matter, 2021, 33, 115003
DOI: 10.1088/1361-648X/abd11c

Jack Yang, Yutao Wang, Tom Wu and Sean Li
Chem. Mater., 2020, 32, 2470
DOI: 10.1021/acs.chemmater.9b04995

Andrej Berg, Leon Franke, Martin Scheffner and Christine Peter
J. Chem. Theory Comput., 2020, 16, 3205
DOI: 10.1021/acs.jctc.0c00045

Emilio Lorini, Karsten Walzer, Martin Pfeiffer and Luca Muccioli
J. Chem. Inf. Model., 2025, 65, 7619
DOI: 10.1021/acs.jcim.5c00669

Jason Potticary, Charlie L. Hall, Rui Guo, Sarah L. Price and Simon R. Hall
Crystal Growth & Design, 2021, 21, 6254
DOI: 10.1021/acs.cgd.1c00723

Aaron L. Liu, Myeongyeon Lee, Rahul Venkatesh, Jessica A. Bonsu, Ron Volkovinsky, J. Carson Meredith, Elsa Reichmanis and Martha A. Grover
Chem. Mater., 2023, 35, 8816
DOI: 10.1021/acs.chemmater.3c01842

René Bachmann, Navid Shakiba, Markus Fischer and Thomas Hackl
J. Proteome Res., 2019, 18, 2458
DOI: 10.1021/acs.jproteome.8b00985

Felix Musil, Andrea Grisafi, Albert P. Bartók, Christoph Ortner, Gábor Csányi and Michele Ceriotti
Chem. Rev., 2021, 121, 9759
DOI: 10.1021/acs.chemrev.1c00021

Christopher Broyles, William Charles and Sheng Ran
Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.114405

Cristian Gabellini, Maria Şologan, Elena Pellizzoni, Domenico Marson, Mario Daka, Paola Franchi, Luca Bignardi, Stefano Franchi, Zbyšek Posel, Alessandro Baraldi, Paolo Pengo, Marco Lucarini, Lucia Pasquato and Paola Posocco
ACS Nano, 2022, 16, 20902
DOI: 10.1021/acsnano.2c08467

Olga Egorova, Roohollah Hafizi, David C. Woods and Graeme M. Day
J. Phys. Chem. A, 2020, 124, 8065
DOI: 10.1021/acs.jpca.0c05006

Arpan Choudhury and Debashree Ghosh
J Comput Chem, 2025, 46
DOI: 10.1002/jcc.70038

Volker L. Deringer, Albert P. Bartók, Noam Bernstein, David M. Wilkins, Michele Ceriotti and Gábor Csányi
Chem. Rev., 2021, 121, 10073
DOI: 10.1021/acs.chemrev.1c00022

Gareth A. Tribello and Piero Gasparotto
Front. Mol. Biosci., 2019, 6
DOI: 10.3389/fmolb.2019.00046

Benjamin A Helfrecht, Rose K Cersonsky, Guillaume Fraux and Michele Ceriotti
Mach. Learn.: Sci. Technol., 2020, 1, 045021
DOI: 10.1088/2632-2153/aba9ef

Julia A. Schmidt, Emma H. Wolpert, Grace M. Sparrow, Erin R. Johnson and Kim E. Jelfs
Crystal Growth & Design, 2023, 23, 8909
DOI: 10.1021/acs.cgd.3c00964

Sebastian Schwan, Benjamin D. Klee, Niklas Rinn, Peter R. Schreiner, Stefanie Dehnen, Wolf-Christian Pilgrim and Doreen Mollenhauer
J. Chem. Theory Comput., 2024, 20, 7586
DOI: 10.1021/acs.jctc.4c00196

Artem R. Oganov, Chris J. Pickard, Qiang Zhu and Richard J. Needs
Nat Rev Mater, 2019, 4, 331
DOI: 10.1038/s41578-019-0101-8

Duan-Yang Liu, Li-Ming Xu, Xu-Min Lin, Xing Wei, Wen-Jie Yu, Yang Wang and Zhong-Ming Wei
Chip, 2022, 1, 100033
DOI: 10.1016/j.chip.2022.100033

Samrat Ghosh, Reshma Raveendran, Akinori Saeki, Shu Seki, Manoj Namboothiry and Ayyappanpillai Ajayaghosh
ACS Appl. Mater. Interfaces, 2019, 11, 1088
DOI: 10.1021/acsami.8b16714

Pavlo O. Dral and Mario Barbatti
Nat Rev Chem, 2021, 5, 388
DOI: 10.1038/s41570-021-00278-1

Marcin Krynski and Mariana Rossi
npj Comput Mater, 2021, 7
DOI: 10.1038/s41524-021-00638-x

Michele Ceriotti
The Journal of Chemical Physics, 2019, 150
DOI: 10.1063/1.5091842

Hung-Hsuan Lin, Chun-I Wang, Chou-Hsun Yang, Muhammad Khari Secario and Chao-Ping Hsu
J. Phys. Chem. A, 2024, 128, 271
DOI: 10.1021/acs.jpca.3c04524

David McDonagh, Chris-Kriton Skylaris and Graeme M. Day
J. Chem. Theory Comput., 2019, 15, 2743
DOI: 10.1021/acs.jctc.9b00038

Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler and Heather J. Kulik
Ind. Eng. Chem. Res., 2018, 57, 13973
DOI: 10.1021/acs.iecr.8b04015

Ganna Gryn’ova, Kun-Han Lin and Clémence Corminboeuf
J. Am. Chem. Soc., 2018, 140, 16370
DOI: 10.1021/jacs.8b07985

Jessica G. Freeze, H. Ray Kelly and Victor S. Batista
Chem. Rev., 2019, 119, 6595
DOI: 10.1021/acs.chemrev.8b00759

Liqianyun Xu, Feng Wu, Renjie Chen and Li Li
Energy Storage Materials, 2023, 59, 102785
DOI: 10.1016/j.ensm.2023.102785

Lenz Fiedler, Normand A. Modine, Steve Schmerler, Dayton J. Vogel, Gabriel A. Popoola, Aidan P. Thompson, Sivasankaran Rajamanickam and Attila Cangi
npj Comput Mater, 2023, 9
DOI: 10.1038/s41524-023-01070-z

J. Charlie Maier, Chun-I Wang and Nicholas E. Jackson
The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0179253

Yiming Ma, Xuming Yuan, Ashish Yewale and Brahim Benyahia
Particuology, 2026, 110, 223
DOI: 10.1016/j.partic.2026.01.014

Aija Trimdale, Anatoly Mishnev and Agris Bērziņš
Pharmaceutics, 2021, 13, 734
DOI: 10.3390/pharmaceutics13050734

Akinori Saeki and Kakaraparthi Kranthiraja
Jpn. J. Appl. Phys., 2020, 59, SD0801
DOI: 10.7567/1347-4065/ab4f39

Dominikus Brian and Xiang Sun
J. Phys. Chem. B, 2021, 125, 13267
DOI: 10.1021/acs.jpcb.1c08260

Anna Elmanova, Burkhard O. Jahn and Martin Presselt
J. Phys. Chem. A, 2024, 128, 9917
DOI: 10.1021/acs.jpca.4c05969

Chaochao Gao, Xin Min, Minghao Fang, Tianyi Tao, Xiaohong Zheng, Yangai Liu, Xiaowen Wu and Zhaohui Huang
Adv Funct Materials, 2022, 32
DOI: 10.1002/adfm.202108044

Chee-Kong Lee, Chengqiang Lu, Yue Yu, Qiming Sun, Chang-Yu Hsieh, Shengyu Zhang, Qi Liu and Liang Shi
The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0037863

Benedikt Hoock, Santiago Rigamonti and Claudia Draxl
New J. Phys., 2022, 24, 113049
DOI: 10.1088/1367-2630/aca49c

Giulio Imbalzano, Andrea Anelli, Daniele Giofré, Sinja Klees, Jörg Behler and Michele Ceriotti
The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5024611

Chun-I Wang, Mac Kevin E. Braza, Gil C. Claudio, Ricky B. Nellas and Chao-Ping Hsu
J. Phys. Chem. A, 2019, 123, 7792
DOI: 10.1021/acs.jpca.9b04256

Chun-I Wang, Aidan C. Lindsay and Nicholas E. Jackson
APL Computational Physics, 2025, 1
DOI: 10.1063/5.0297213

Andrea Grisafi, Alberto Fabrizio, Benjamin Meyer, David M. Wilkins, Clemence Corminboeuf and Michele Ceriotti
ACS Cent. Sci., 2019, 5, 57
DOI: 10.1021/acscentsci.8b00551

Hiroyuki Ishii, Shigeaki Obata, Naoyuki Niitsu, Shun Watanabe, Hitoshi Goto, Kenji Hirose, Nobuhiko Kobayashi, Toshihiro Okamoto and Jun Takeya
Sci Rep, 2020, 10
DOI: 10.1038/s41598-020-59238-2

Chun-I Wang, Ignasius Joanito, Chang-Feng Lan and Chao-Ping Hsu
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0023697

Ying Wang, Wenjuan Shi and Tianyang Wen
Agricultural Water Management, 2023, 277, 108140
DOI: 10.1016/j.agwat.2023.108140

H. O. Scheiber and G. N. Patey
The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0122274

Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade, Jake Carson, Ben P. Tatman, Steven T. Johnston and Steven P. Brown
J. Phys. Chem. A, 2024, 128, 1793
DOI: 10.1021/acs.jpca.3c07732

Alex A. Aina, Alston J. Misquitta and Sarah L. Price
The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0043746

Jennie Martin, Michele Ceriotti and Graeme M. Day
Crystal Growth & Design, 2025, 25, 9461
DOI: 10.1021/acs.cgd.5c01220

Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu, Scott M. Auerbach and Michele Ceriotti
The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5119751

Ruggero Lot, Franco Pellegrini, Yusuf Shaidu and Emine Küçükbenli
Computer Physics Communications, 2020, 256, 107402
DOI: 10.1016/j.cpc.2020.107402

Jack Yang, Sandip De, Josh E. Campbell, Sean Li, Michele Ceriotti and Graeme M. Day
Chem. Mater., 2018, 30, 4361
DOI: 10.1021/acs.chemmater.8b01621

Yasemin Basdogan, Mitchell C. Groenenboom, Ethan Henderson, Sandip De, Susan B. Rempe and John A. Keith
J. Chem. Theory Comput., 2020, 16, 633
DOI: 10.1021/acs.jctc.9b00605

Kithma Sajini, Caroline Desgranges and Jerome Delhommelle
Nano Ex., 2025, 6, 022001
DOI: 10.1088/2632-959X/add6bc

Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar and Christoph Heil
npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01355-x

Gen Zu, Ning Mao, Claudia Felser and Yang Zhang
Nano Lett., 2026
DOI: 10.1021/acs.nanolett.6c00039

Arjun Neyyathala, Edvin Fako, Sandip De, Daria Gashnikova, Florian Maurer, Jan‐Dierk Grunwaldt, Stephan A. Schunk and Schirin Hanf
Small Structures, 2025, 6
DOI: 10.1002/sstr.202400260

Shiyue Yang and Graeme M. Day
Commun Chem, 2022, 5
DOI: 10.1038/s42004-022-00705-4

José Barbosa Silva, Matheus Nunes da Rocha, Valder Nogueira Freire, Alejandro Pedro Ayala, Ewerton Wagner Santos Caetano, Regina Claudia Rodrigues dos Santos, Bruno Poti e Silva, Francisco Ferdinando Mesquita Cajazeiras, Jaíza Maria Lima Dias, Jésyka Macedo Guedes, Márcia Machado Marinho, Emmanuel Silva Marinho, Alexandre Magno Rodrigues Teixeira and Hélcio Silva dos Santos
Chem. Pap., 2025
DOI: 10.1007/s11696-025-04515-5

Kevin Ryan, Jeff Lengyel and Michael Shatruk
J. Am. Chem. Soc., 2018, 140, 10158
DOI: 10.1021/jacs.8b03913

David A. Winkler, Anthony E. Hughes, Can Özkan, Arjan Mol, Tim Würger, Christian Feiler, Dawei Zhang and Sviatlana V. Lamaka
Progress in Materials Science, 2025, 149, 101392
DOI: 10.1016/j.pmatsci.2024.101392

Christoph Schran, Fabian L. Thiemann, Patrick Rowe, Erich A. Müller, Ondrej Marsalek and Angelos Michaelides
Proc. Natl. Acad. Sci. U.S.A., 2021, 118
DOI: 10.1073/pnas.2110077118

Claudio Zeni, Kevin Rossi, Aldo Glielmo and Francesca Baletto
Advances in Physics: X, 2019, 4, 1654919
DOI: 10.1080/23746149.2019.1654919

KeunWon Lee, HanSol Son, KiSub Cho and HyunJoo Choi
Journal of Materials Research and Technology, 2022, 17, 1770
DOI: 10.1016/j.jmrt.2022.01.092

Amit Kadan, Kevin Ryczko, Andrew Wildman, Rodrigo Wang, Adrian Roitberg and Takeshi Yamazaki
J. Chem. Theory Comput., 2023, 19, 9388
DOI: 10.1021/acs.jctc.3c00853

Joonyoung F. Joung, Minhi Han, Minseok Jeong and Sungnam Park
J. Chem. Inf. Model., 2022, 62, 2933
DOI: 10.1021/acs.jcim.2c00173

Ayush Khaitan, Ayush Owhal, Manikantan R. Nair, Soumili Sahoo, Sachin U. Belgamwar, Saurav Goel and Tribeni Roy
Materials Today: Proceedings, 2023, 76, 467
DOI: 10.1016/j.matpr.2023.01.065

Ivan Žugec, R. Matthias Geilhufe and Ivor Lončarić
The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0196232

L. Susanne Coles née Huth, Terry L. Threlfall and David S. Hughes
Crystal Growth & Design, 2024, 24, 2552
DOI: 10.1021/acs.cgd.4c00027

Joonyoung F. Joung, Minhi Han, Jinhyo Hwang, Minseok Jeong, Dong Hoon Choi and Sungnam Park
JACS Au, 2021, 1, 427
DOI: 10.1021/jacsau.1c00035

Ai Wang, Yaohui Yin, Zhixin Sun, Guangyong Jin and Chao Xin
Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202400048

Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin and Volker L. Deringer
Chem. Mater., 2021, 33, 8289
DOI: 10.1021/acs.chemmater.1c02439

Lukas Hörmann, Johannes J. Cartus and Oliver T. Hofmann
ACS Omega, 2023, 8, 42457
DOI: 10.1021/acsomega.3c05044

Mila Krämer, Philipp M. Dohmen, Weiwei Xie, Daniel Holub, Anders S. Christensen and Marcus Elstner
J. Chem. Theory Comput., 2020, 16, 4061
DOI: 10.1021/acs.jctc.0c00246

Gregory J. O. Beran, Sarah E. Wright, Chandler Greenwell and Aurora J. Cruz-Cabeza
The Journal of Chemical Physics, 2022, 156
DOI: 10.1063/5.0088027

Wen Qian, Xianggui Xue, Jian Liu and Chaoyang Zhang
Molecules, 2022, 27, 1611
DOI: 10.3390/molecules27051611

Jiacheng Ma, Zhenya Du, Zhanpeng Lei, Lewen Wang, Yinye Yu, Xin Ye, Wen Ou, Xingzhan Wei, Bin Ai and Yecheng Zhou
J. Chem. Inf. Model., 2023, 63, 5089
DOI: 10.1021/acs.jcim.3c00786

Bruno Mladineo and Ivor Lončarić
Crystal Growth & Design, 2024
DOI: 10.1021/acs.cgd.4c00905

Detlef Walter Maria Hofmann and Liudmila Nikolaevna Kuleshova
Acta Crystallogr A Found Adv, 2023, 79, 132
DOI: 10.1107/S2053273323000268

Yu-hong Lam, Yuriy Abramov, Ravi S. Ananthula, Jennifer M. Elward, Lori R. Hilden, Sten O. Nilsson Lill, Per-Ola Norrby, Antonio Ramirez, Edward C. Sherer, Jason Mustakis and Gerald J. Tanoury
Org. Process Res. Dev., 2020, 24, 1496
DOI: 10.1021/acs.oprd.0c00222

Richard L. Marchese Robinson, Dawn Geatches, Chris Morris, Rebecca Mackenzie, Andrew G. P. Maloney, Kevin J. Roberts, Alexandru Moldovan, Ernest Chow, Klimentina Pencheva and Dinesh Ramesh Mirpuri Vatvani
J. Chem. Inf. Model., 2019, 59, 4778
DOI: 10.1021/acs.jcim.9b00601

Akinori Saeki
Polym J, 2020, 52, 1307
DOI: 10.1038/s41428-020-00399-2

Philipp M. Dohmen, Mila Krämer, Patrick Reiser, Pascal Friederich, Marcus Elstner and Weiwei Xie
J. Chem. Theory Comput., 2023, 19, 3825
DOI: 10.1021/acs.jctc.3c00264

Takuya Taniguchi, Mayuko Hosokawa and Toru Asahi
ACS Omega, 2023, 8, 39481
DOI: 10.1021/acsomega.3c05224

An Chen, Xu Zhang and Zhen Zhou
InfoMat, 2020, 2, 553
DOI: 10.1002/inf2.12094

Krystof Brezina, Hubert Beck and Ondrej Marsalek
J. Chem. Theory Comput., 2023, 19, 6589
DOI: 10.1021/acs.jctc.3c00391

Claudia Gonzalez Viejo, Eden Tongson and Sigfredo Fuentes
Sensors, 2021, 21, 2016
DOI: 10.3390/s21062016

Changjiao Li, Hua Hao, Ben Xu, Zhonghui Shen, Enhao Zhou, Dongbing Jiang and Hanxing Liu
Computational Materials Science, 2021, 198, 110714
DOI: 10.1016/j.commatsci.2021.110714

Rebecca J. Clements, Joshua Dickman, Jay Johal, Jennie Martin, Joseph Glover and Graeme M. Day
MRS Bulletin, 2022, 47, 1054
DOI: 10.1557/s43577-022-00434-y

Guillaume Fraux, Rose Cersonsky and Michele Ceriotti
JOSS, 2020, 5, 2117
DOI: 10.21105/joss.02117

Aldo Glielmo, Brooke E. Husic, Alex Rodriguez, Cecilia Clementi, Frank Noé and Alessandro Laio
Chem. Rev., 2021, 121, 9722
DOI: 10.1021/acs.chemrev.0c01195

L. Fiedler, K. Shah, M. Bussmann and A. Cangi
Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.040301

Chengxi Zhao and Linjiang Chen
Sci. Sin.-Chim, 2025, 55, 1769
DOI: 10.1360/SSC-2025-0096

Tim Würger, Christian Feiler, Félix Musil, Gregor B. V. Feldbauer, Daniel Höche, Sviatlana V. Lamaka, Mikhail L. Zheludkevich and Robert H. Meißner
Front. Mater., 2019, 6
DOI: 10.3389/fmats.2019.00053

Takuya TANIGUCHI
Nihon Kessho Gakkaishi, 2023, 65, 139
DOI: 10.5940/jcrsj.65.139

Ralf Meyer, Daniel B K Chu and Heather J Kulik
Mach. Learn.: Sci. Technol., 2024, 5, 045080
DOI: 10.1088/2632-2153/ad9f22

Julia A. Schmidt, Joseph A. Weatherby, Isaac J. Sugden, Alejandro Santana-Bonilla, Francesco Salerno, Matthew J. Fuchter, Erin R. Johnson, Jenny Nelson and Kim E. Jelfs
Crystal Growth & Design, 2021, 21, 5036
DOI: 10.1021/acs.cgd.1c00473

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 517
DOI: 10.1107/S2052520624007492

Scott M. Woodley, Graeme M. Day and R. Catlow
Phil. Trans. R. Soc. A., 2020, 378, 20190600
DOI: 10.1098/rsta.2019.0600

Hieu Huynh, Thomas J. Kelly, Linh Vu, Tung Hoang, Phuc An Nguyen, Tu C. Le, Emily A. Jarvis and Hung Phan
ACS Omega, 2023, 8, 19119
DOI: 10.1021/acsomega.3c02822

Nicholas E Jackson, Michael A Webb and Juan J de Pablo
Current Opinion in Chemical Engineering, 2019, 23, 106
DOI: 10.1016/j.coche.2019.03.005

Qiang Zhu and Shinnosuke Hattori
Journal of Materials Research, 2023, 38, 19
DOI: 10.1557/s43578-022-00698-9

Moses Ogbaje, Vinayak Bhat and Chad Risko
Annual Review of Materials Research, 2025, 55, 285
DOI: 10.1146/annurev-matsci-080423-011746

Christoph Schran, Krystof Brezina and Ondrej Marsalek
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0016004

Roohollah Hafizi, Jan Elsner and Jochen Blumberger
J. Chem. Theory Comput., 2023, 19, 4232
DOI: 10.1021/acs.jctc.3c00184

Peng-Ju Wang, Jun-Yu Fan, Yan Su and Ji-Jun Zhao
Acta Phys. Sin., 2020, 69, 238702
DOI: 10.7498/aps.69.20200690

Kahraman Demir, Zhizhou Zhang, Adi Ben-Artzy, Peter Hosemann and Grace X. Gu
Journal of Manufacturing Processes, 2021, 67, 628
DOI: 10.1016/j.jmapro.2021.05.011

Sule Atahan-Evrenk and F. Betul Atalay
J. Phys. Chem. A, 2019, 123, 7855
DOI: 10.1021/acs.jpca.9b02733

Tian Xie and Jeffrey C. Grossman
The Journal of Chemical Physics, 2018, 149
DOI: 10.1063/1.5047803

Pavlo O. Dral
J. Phys. Chem. Lett., 2020, 11, 2336
DOI: 10.1021/acs.jpclett.9b03664

Christos Xiouras, Fabio Cameli, Gustavo Lunardon Quilló, Mihail E. Kavousanakis, Dionisios G. Vlachos and Georgios D. Stefanidis
Chem. Rev., 2022, 122, 13006
DOI: 10.1021/acs.chemrev.2c00141

Andrea Anelli, Edgar A. Engel, Chris J. Pickard and Michele Ceriotti
Phys. Rev. Materials, 2018, 2
DOI: 10.1103/PhysRevMaterials.2.103804

Emanuele Boattini, Nina Bezem, Sudeep N. Punnathanam, Frank Smallenburg and Laura Filion
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0015606

José Robson da Costa Venâncio and Nilton Ferreira Frazão
Int. J. Mod. Phys. C, 2024, 35
DOI: 10.1142/S0129183124500608

Bo Lu, Shuya Liu and Dongpeng Yan
Chinese Chemical Letters, 2019, 30, 1908
DOI: 10.1016/j.cclet.2019.09.012

Paramvir Ahlawat, Cecilia Clementi, Felix Musil, Maria-Andreea Filip and M. Ibrahim Dar
Chem. Mater., 2025, 37, 2177
DOI: 10.1021/acs.chemmater.4c03034

Kaycee Low, Rika Kobayashi and Ekaterina I. Izgorodina
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0016289

Penghao Li, Matthew R. Ryder and J. Fraser Stoddart
Acc. Mater. Res., 2020, 1, 77
DOI: 10.1021/accountsmr.0c00019

Hui Li, Lei Zhang, Natan Petrutik, Kangcai Wang, Qing Ma, Daniel Shem-Tov, Fengqi Zhao and Michael Gozin
ACS Cent. Sci., 2020, 6, 54
DOI: 10.1021/acscentsci.9b01096

Keyao Li, Pengju Wang, Lingli Tang, Ruili Shi, Yan Su and Jijun Zhao
J. Phys. Chem. B, 2021, 125, 431
DOI: 10.1021/acs.jpcb.0c09162

Janus J. Eriksen
The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0030764

Thuong T. Nguyen, Eszter Székely, Giulio Imbalzano, Jörg Behler, Gábor Csányi, Michele Ceriotti, Andreas W. Götz and Francesco Paesani
The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5024577

Denis A. Rychkov
Crystals, 2020, 10, 81
DOI: 10.3390/cryst10020081

Yi Yang, Rithwik Tom, Jose A. G. L. Wui, Jonathan E. Moussa and Noa Marom
J. Chem. Theory Comput., 2025, 21, 11318
DOI: 10.1021/acs.jctc.5c01080

Lorenzo Soprani, Andrea Giunchi, Marco Bardini, Quintin N. Meier and Gabriele D’Avino
J. Chem. Theory Comput., 2025, 21, 8073
DOI: 10.1021/acs.jctc.5c00494

Yi-Siang Wang, Chun-I Wang, Chou-Hsun Yang and Chao-Ping Hsu
The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0155377

A. P. Shevchenko, A. A. Pershin and E. A. Morkhova
J Struct Chem, 2025, 66, 1122
DOI: 10.1134/S0022476625060022

Shoya Kondo, Taisuke Hasegawa and Satoshi Maeda
Bulletin of the Chemical Society of Japan, 2026, 99
DOI: 10.1093/bulcsj/uoag012

Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Gregory J. O. Beran, Rajni M. Bhardwaj, Raffaello Bianco, Joanna A. Bis, A. Daniel Boese, James Bramley, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Ctirad Červinka, Eric J. Chan, Chao Chang, Sarah M. Clarke, Simon J. Coles, Cameron J. Cook, Richard I. Cooper, Tom Darden, Graeme M. Day, Wenda Deng, Hanno Dietrich, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Nikolaos Galanakis, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Johannes Hoja, John Hone, Richard Hong, Michal Hušák, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Jiří Klimeš, Veronika Kostková, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Ivor Lončarić, Joseph W. Lubach, Jan Ludík, Noa Marom, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Bruno Mladineo, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Sean Parkin, Antonio Parunov, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Kiran Sasikumar, Sivakumar Sekharan, Kenneth Shankland, Baimei Shi, Xuekun Shi, Kotaro Shinohara, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Lu Tan, Kehan Tang, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Petr Touš, Mark E. Tuckerman, Pablo A. Unzueta, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Yi Yang, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole
Acta Crystallogr B Struct Sci Cryst Eng Mater, 2024, 80, 548
DOI: 10.1107/S2052520624008679

Sangeeth Balakrishnan, Francis G. VanGessel, Brian C. Barnes, Ruth M. Doherty, William H. Wilson, Zois Boukouvalas, Mark D. Fuge and Peter W. Chung
Journal of Applied Physics, 2023, 133
DOI: 10.1063/5.0146296

Aaron Cote, Deniz Erdemir, Kevin P. Girard, Daniel A. Green, Michael A. Lovette, Eric Sirota and Nandkishor K. Nere
Crystal Growth & Design, 2020, 20, 7568
DOI: 10.1021/acs.cgd.0c00847