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An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features

;

In
Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning

In
Journal of chemical information and modeling 65(17), Seiten/Artikel-Nr.:9125-9141

ImpressumWashington, DC : American Chemical Society

ISSN1549-960X

Online
DOI: 10.1021/acs.jcim.5c00908


Einrichtungen

  1. Juniorprofessur für Theoretische Physikalische Chemie großer Moleküle (157230)
  2. Fachgruppe Chemie (150000)


Thematische Einordnung (Klassifikation)
DDC: 540


Dokumenttyp
Journal Article/Contribution to a book

Format
online, print

Sprache
English

Anmerkung
Peer reviewed article

Externe Identnummern
SCOPUS: SCOPUS:2-s2.0-105015514868
WOS Core Collection: WOS:001554105200001
PubMed: pmid:40829579
OpenAlex: W4413317905

Interne Identnummern
RWTH-2025-08515
Datensatz-ID: 1019758

Beteiligte Länder
Germany

Lizenzstatus der Zeitschrift

 GO

Medline ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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The record appears in these collections:
Document types > Books > Contributions to a book
Document types > Articles > Journal Articles
Faculty of Mathematics and Natural Sciences (Fac.1) > Department of Chemistry
Public records
Publications database
150000
157230
 Record created 2025-10-13, last modified 2026-09-14
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