日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+:高效原子量子力学模拟软件包的最新进展

Hourahine, B; Berdakin, M; Bich, J A; Bonafé, F P; Camacho, C; Cui, Q; Deshaye, M Y; Díaz Mirón, G; Ehlert, S; Elstner, M; Frauenheim, T; Goldman, N; González León, R A; van der Heide, T; Irle, S; Kowalczyk, T; Kubař, T; Lee, I S; Lien-Medrano, C R; Maryewski, A; Melson, T; Min, S K; Niehaus, T; Niklasson, A M N; Pecchia, A; Reuter, K; Sánchez, C G; Scheurer, C; Sentef, M A; Stishenko, P V; Vuong, V Q; Aradi, B

The seventh blind test of crystal structure prediction: structure ranking methods

晶体结构预测的第七次盲测:结构排序方法

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

The seventh blind test of crystal structure prediction: structure generation methods

晶体结构预测的第七次盲测:结构生成方法

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