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

Efficient Calculation of Electrostatic Energies for Large-Scale Nonadiabatic Molecular Dynamics in a Site Basis

基于位点基组的大规模非绝热分子动力学静电能高效计算

Giannini, Samuele; Stojanovic, Ljiljana; Ellis, Matthew; von Rudorff, Guido Falk; Blumberger, Jochen

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

包含836k个中性闭壳层分子的量子力学数据集,这些分子最多含有5个重原子,重原子来自C、N、O、F、Si、P、S、Cl和Br。

Khan, Danish; Benali, Anouar; Kim, Scott Y H; von Rudorff, Guido Falk; von Lilienfeld, O Anatole

Representative Random Sampling of Chemical Space

化学空间的代表性随机抽样

Monterrubio-Chanca, Diego J; von Rudorff, Guido Falk

Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design

化学空间中量子力学性质的演化蒙特卡罗模拟:电解质设计

Karandashev, Konstantin; Weinreich, Jan; Heinen, Stefan; Arismendi Arrieta, Daniel Jose; von Rudorff, Guido Falk; Hermansson, Kersti; von Lilienfeld, O Anatole

SELFIES and the future of molecular string representations

自拍与分子字符串表示的未来

Krenn, Mario; Ai, Qianxiang; Barthel, Senja; Carson, Nessa; Frei, Angelo; Frey, Nathan C; Friederich, Pascal; Gaudin, Théophile; Gayle, Alberto Alexander; Jablonka, Kevin Maik; Lameiro, Rafael F; Lemm, Dominik; Lo, Alston; Moosavi, Seyed Mohamad; Nápoles-Duarte, José Manuel; Nigam, AkshatKumar; Pollice, Robert; Rajan, Kohulan; Schatzschneider, Ulrich; Schwaller, Philippe; Skreta, Marta; Smit, Berend; Strieth-Kalthoff, Felix; Sun, Chong; Tom, Gary; Falk von Rudorff, Guido; Wang, Andrew; White, Andrew D; Young, Adamo; Yu, Rose; Aspuru-Guzik, Alán

Machine learning based energy-free structure predictions of molecules, transition states, and solids

基于机器学习的分子、过渡态和固体的无能量结构预测

Lemm, Dominik; von Rudorff, Guido Falk; von Lilienfeld, O Anatole

Simplifying inverse materials design problems for fixed lattices with alchemical chirality

简化具有炼金术手性的固定晶格的逆材料设计问题

von Rudorff, Guido Falk; von Lilienfeld, O Anatole

Mapping and Monitoring Zero-Deforestation Commitments

绘制并监测零毁林承诺

Kemen G Austin, Robert Heilmayr, Jason J Benedict, David N Burns, Michael Eggen, Hedley Grantham, Aida Greenbury, Jane K Hill, Clinton N Jenkins, Matthew S Luskin, Timer Manurung, Laura V Rasmussen, Grant Rosoman, Bernardo Rudorff, Musnanda Satar, Charlotte Smith, Kimberly M Carlson

Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer

DPPC双层膜中溶剂化的多亲性分子的簇形成

Guo, Xiang-Yang; Peschel, Christopher; Watermann, Tobias; Rudorff, Guido Falk von; Sebastiani, Daniel

Air Quality and Health Impacts of Future Ethanol Production and Use in São Paulo State, Brazil

巴西圣保罗州未来乙醇生产和使用对空气质量和健康的影响

Scovronick, Noah; França, Daniela; Alonso, Marcelo; Almeida, Claudia; Longo, Karla; Freitas, Saulo; Rudorff, Bernardo; Wilkinson, Paul