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

Hazard Assessment of Antioxidants as Contaminants of Concern

抗氧化剂作为关注污染物的危害评估

Seller-Brison, Carolin; Weissbach, Franziska; Jorner, Kjell; Scheringer, Martin; Fenner, Kathrin

Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry

利用约束距离几何快速生成过渡态构象异构体集合

Schmid, Stefan P; Seng, Henrik; Kläy, Thibault; Jorner, Kjell

SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data

用于从催化数据构建经验火山图的 SPOCK 工具

Suvarna, Manu; Laplaza, Rubén; Graux, Romain; López, Núria; Corminboeuf, Clémence; Jorner, Kjell; Pérez-Ramírez, Javier

A borindolizine platform for the design of fluorophores with tunable emissions

一种用于设计具有可调发射的荧光团的硼吲哚嗪平台

Apte, Chirag N; Heller, Nicholas W; Huang, Ben Zhen; Marr, Adam; Jorner, Kjell; Aspuru-Guzik, Alan; Yudin, Andrei K

Stereochemistry-aware string-based molecular generation

考虑立体化学的基于字符串的分子生成

Tom, Gary; Yu, Edwin; Yoshikawa, Naruki; Jorner, Kjell; Aspuru-Guzik, Alán

Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method

利用 Pariser-Parr-Pople 半经验量子化学方法对具有反转单重态-三重态能隙的分子进行超快计算筛选

Jorner, Kjell; Pollice, Robert; Lavigne, Cyrille; Aspuru-Guzik, Alán

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

利用图神经网络快速评估有机分子在金属上的吸附能

Pablo-García, Sergio; Morandi, Santiago; Vargas-Hernández, Rodrigo A; Jorner, Kjell; Ivković, Žarko; López, Núria; Aspuru-Guzik, Alán

Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

三维全π共轭大环:何时是三维芳香性,何时是三维中的二维芳香性?

El Bakouri, Ouissam; Szczepanik, Dariusz W; Jorner, Kjell; Ayub, Rabia; Bultinck, Patrick; Solà, Miquel; Ottosson, Henrik