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

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

利用人工智能增强计算催化和化学反应活性

Vogiatzis, Konstantinos D; Corminboeuf, Clémence; Nova, Ainara; Jorner, Kjell; Kästner, Johannes; Meuwly, Markus; Schwaller, Philippe; Böttcher, Victor; Drosou, Maria; Fako, Edvin; Hoppe, Hannes; Ivkovic, Zarko; Iwanojko, Nestor; Pantazis, Dimitrios A; Schmid, Stefan P; Szenes, Kalman; Tetenoire, Auguste; Reiher, Markus

Disentangling First and Second Sphere Effects in Iron-Sulfur Cubanes

解耦铁硫立方烷中的第一层和第二层效应

Grunwald, Liam; Csizi, Katja-Sophia; Klose, Daniel; Pelmenschikov, Vladimir; Clémancey, Martin; Wang, Hongxin; Weber, Micha L; Seng, Henrik; Yoda, Yoshitaka; Abbott, Daniel F; Dubourdeaux, Patrick; Cramer, Stephen P; Reiher, Markus; Blondin, Geneviève; Mougel, Victor

n-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics

矩阵乘积态动力学的n模量子化非谐振动哈密顿量

Barandun, Valentin; Glaser, Nina; Reiher, Markus

Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations

用于非谐振动计算的模态回流神经量子态

Ding, Lexin; Reiher, Markus

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory

无自旋重整化内部收缩多参考耦合簇理论的高效实现

Szenes, Kalman; Kayal, Riya; Sivalingam, Kantharuban; Feldmann, Robin; Neese, Frank; Reiher, Markus

Mechanistic Insights Into Post-Translational α-Keto-β-Amino Acid Formation by a Radical S-Adenosyl Methionine Peptide Splicease

自由基S-腺苷甲硫氨酸肽剪接酶介导的翻译后α-酮-β-氨基酸形成的机制研究

Vagstad, Anna L; Lakis, Edgars; Csizi, Katja-Sophia; Walls, William; Richter, Daniel; Soo Lee, Kang; Stocker, Roman; Gugger, Muriel; Broderick, William E; Broderick, Joan B; Reiher, Markus; Piel, Jörn

Predictable C-H Functionalization of Complex beta-Fused Azines: A Mechanistically Bound Site-Specific Oxidation

复杂β-稠合嗪的可预测CH官能化:一种机制结合的位点特异性氧化

Obradors, Carla; Reiher, Christopher A; Grosanu, Cristina; Muuronen, Mikko; Tessier, Romain; Larin, Egor M; Lehuédé, Valentin

Non-iterative Triples for Transcorrelated Coupled Cluster Theory

跨相关耦合簇理论的非迭代三元组

Mörchen, Maximilian; Baiardi, Alberto; Lesiuk, Michał; Reiher, Markus

Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies

基于机器学习的分层量子嵌入方法在大型分子组装中的应用

Bensberg, Moritz; Eckhoff, Marco; Husistein, Raphael T; Teynor, Matthew S; Sora, Valentina; Bro-Jørgensen, William; Thomasen, F Emil; Krogh, Anders; Lindorff-Larsen, Kresten; Solomon, Gemma C; Weymuth, Thomas; Reiher, Markus

Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations

机器学习在化学反应网络探索中的终身潜力

Eckhoff, Marco; Reiher, Markus