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

Design of Surfactant Molecules Under Performance Constraints

性能约束下的表面活性剂分子设计

González-Núñez, Sofía; Sumer, Zeynep; Amador, Carlos; Madhav, Prakash; Muralidharan, Ajay; Adjiman, Claire S; Martín, Mariano

Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics

有限温度下多晶型稳定性及相变评估:晶体结构预测、晶格动力学和分子动力学的整合

Correa, Gabriela B; Konstantinopoulos, Stefanos; Tan, Benjamin I; Zhang, Yong; Tavares, Frederico W; Adjiman, Claire S; Maginn, Edward J

Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation

晶体结构预测的大规模参数估计。第一部分:数据集、方法和实现

Bowskill, D H; Tan, B I; Keates, A; Sugden, I J; Adjiman, C S; Pantelides, C C

Predicting the Solubility of Amino Acids and Peptides with the SAFT-γ Mie Approach: Neutral and Charged Models

利用SAFT-γ Mie方法预测氨基酸和肽的溶解度:中性和带电模型

Alyazidi, Ahmed; Paliwal, Shubhani; Perdomo, Felipe A; Mead, Amy; Guo, Mingxia; Heng, Jerry Y Y; Bernet, Thomas; Haslam, Andrew J; Adjiman, Claire S; Jackson, George; Galindo, Amparo

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

Uncovering the Most Kinetically Influential Reaction Pathway Driving the Generation of HCN from Oxyma/DIC Adduct: A Theoretical Study

揭示驱动氧杂环己烷/二异氰酸酯加合物生成氰化氢的最主要动力学反应路径:一项理论研究

Gui, Lingfeng; Adjiman, Claire S; Galindo, Amparo; Sayyed, Fareed Bhasha; Kolis, Stanley P; Armstrong, Alan

How many more polymorphs of ROY remain undiscovered

ROY还有多少种多晶型尚未被发现?

Beran, Gregory J O; Sugden, Isaac J; Greenwell, Chandler; Bowskill, David H; Pantelides, Constantinos C; Adjiman, Claire S

Efficient Screening of Coformers for Active Pharmaceutical Ingredient Cocrystallization

高效筛选用于活性药物成分共结晶的共晶形成剂

Sugden, Isaac J; Braun, Doris E; Bowskill, David H; Adjiman, Claire S; Pantelides, Constantinos C

Computer Aided Design of Solvent Blends for Hybrid Cooling and Antisolvent Crystallization of Active Pharmaceutical Ingredients

利用计算机辅助设计混合冷却和活性药物成分反溶剂结晶溶剂混合物

Watson, Oliver L; Jonuzaj, Suela; McGinty, John; Sefcik, Jan; Galindo, Amparo; Jackson, George; Adjiman, Claire S

Arbitrarily tight α BB underestimators of general non-linear functions over sub-optimal domains

在次优域上对一般非线性函数进行任意紧的 α BB 低估估计

Kazazakis, N; Adjiman, C S