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

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

Interactions between large molecules pose a puzzle for reference quantum mechanical methods

大分子间的相互作用给参考量子力学方法带来了难题。

Al-Hamdani, Yasmine S; Nagy, Péter R; Zen, Andrea; Barton, Dennis; Kállay, Mihály; Brandenburg, Jan Gerit; Tkatchenko, Alexandre

Liquid water contains the building blocks of diverse ice phases

液态水含有构成各种冰相的基本单元。

Monserrat, Bartomeu; Brandenburg, Jan Gerit; Engel, Edgar A; Cheng, Bingqing

NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

NanoSolveIT项目:推动纳米信息学研究,开发用于计算机模拟纳米安全评估的创新型集成工具

Afantitis, Antreas; Melagraki, Georgia; Isigonis, Panagiotis; Tsoumanis, Andreas; Varsou, Dimitra Danai; Valsami-Jones, Eugenia; Papadiamantis, Anastasios; Ellis, Laura-Jayne A; Sarimveis, Haralambos; Doganis, Philip; Karatzas, Pantelis; Tsiros, Periklis; Liampa, Irene; Lobaskin, Vladimir; Greco, Dario; Serra, Angela; Kinaret, Pia Anneli Sofia; Saarimäki, Laura Aliisa; Grafström, Roland; Kohonen, Pekka; Nymark, Penny; Willighagen, Egon; Puzyn, Tomasz; Rybinska-Fryca, Anna; Lyubartsev, Alexander; Alstrup Jensen, Keld; Brandenburg, Jan Gerit; Lofts, Stephen; Svendsen, Claus; Harrison, Samuel; Maier, Dieter; Tamm, Kaido; Jänes, Jaak; Sikk, Lauri; Dusinska, Maria; Longhin, Eleonora; Rundén-Pran, Elise; Mariussen, Espen; El Yamani, Naouale; Unger, Wolfgang; Radnik, Jörg; Tropsha, Alexander; Cohen, Yoram; Leszczynski, Jerzy; Ogilvie Hendren, Christine; Wiesner, Mark; Winkler, David; Suzuki, Noriyuki; Yoon, Tae Hyun; Choi, Jang-Sik; Sanabria, Natasha; Gulumian, Mary; Lynch, Iseult

Fast and accurate quantum Monte Carlo for molecular crystals

快速、精确的分子晶体量子蒙特卡罗方法

Zen, Andrea; Brandenburg, Jan Gerit; Klimeš, Jiří; Tkatchenko, Alexandre; Alfè, Dario; Michaelides, Angelos

Solid state frustrated Lewis pair chemistry

固态受阻路易斯酸碱对化学

Wang, Long; Kehr, Gerald; Daniliuc, Constantin G; Brinkkötter, Melanie; Wiegand, Thomas; Wübker, Anna-Lena; Eckert, Hellmut; Liu, Lei; Brandenburg, Jan Gerit; Grimme, Stefan; Erker, Gerhard

On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights

固态下受阻路易斯酸碱对活化氢的研究:基准研究和理论见解

Liu, Lei; Brandenburg, Jan Gerit; Grimme, Stefan

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

小型原子轨道基组第一性原理量子化学方法在大分子和周期体系中的应用:误差来源的批判性分析

Sure, Rebecca; Brandenburg, Jan Gerit; Grimme, Stefan

Report on the sixth blind test of organic crystal structure prediction methods

第六次有机晶体结构预测方法盲测报告

Reilly, Anthony M; Cooper, Richard I; Adjiman, Claire S; Bhattacharya, Saswata; Boese, A Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J; Bylsma, Rita; Campbell, Josh E; Car, Roberto; Case, David H; Chadha, Renu; Cole, Jason C; Cosburn, Katherine; Cuppen, Herma M; Curtis, Farren; Day, Graeme M; DiStasio, Robert A Jr; Dzyabchenko, Alexander; van Eijck, Bouke P; Elking, Dennis M; van den Ende, Joost A; Facelli, Julio C; Ferraro, Marta B; Fusti-Molnar, Laszlo; Gatsiou, Christina Anna; Gee, Thomas S; de Gelder, René; Ghiringhelli, Luca M; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W M; Hoja, Johannes; Hylton, Rebecca K; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T; Kendrick, John; de Klerk, Niek J J; Ko, Hsin Yu; Kuleshova, Liudmila N; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J J; Lund, Albert M; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E; McCabe, Patrick; McMahon, David P; Meekes, Hugo; Metz, Michael P; Misquitta, Alston J; Mohamed, Sharmarke; Monserrat, Bartomeu; Needs, Richard J; Neumann, Marcus A; Nyman, Jonas; Obata, Shigeaki; Oberhofer, Harald; Oganov, Artem R; Orendt, Anita M; Pagola, Gabriel I; Pantelides, Constantinos C; Pickard, Chris J; Podeszwa, Rafal; Price, Louise S; Price, Sarah L; Pulido, Angeles; Read, Murray G; Reuter, Karsten; Schneider, Elia; Schober, Christoph; Shields, Gregory P; Singh, Pawanpreet; Sugden, Isaac J; Szalewicz, Krzysztof; Taylor, Christopher R; Tkatchenko, Alexandre; Tuckerman, Mark E; Vacarro, Francesca; Vasileiadis, Manolis; Vazquez-Mayagoitia, Alvaro; Vogt, Leslie; Wang, Yanchao; Watson, Rona E; de Wijs, Gilles A; Yang, Jack; Zhu, Qiang; Groom, Colin R