LEA3D: A Computer-Aided Ligand Design for Structure-Based Drug Design

• Computer-aided bioprocess and solvent design for industrial methyl ketone production

  2026 Chemical Engineering Journal article Biochemistry, Genetics and Molecular Biology Microbial Metabolic Engineering and Bioproduction Open access

  0

  citations
• Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start

  2025 Journal of Chemical Information and Modeling article Engineering Process Optimization and Integration Open access

  0

  citations
• The transition to sustainable combustion: Hydrogen- and carbon-based future fuels and methods for dealing with their challenges

  2024 Proceedings of the Combustion Institute article Chemical Engineering Advanced Combustion Engine Technologies Open access

  108

  citations
• Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning

  2023 Energy & Fuels article Chemical Engineering Advanced Combustion Engine Technologies Open access

  25

  citations
• From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

  2022 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  5

  citations
• COSMO‐CAMPED – Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization

  2022 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  11

  citations
• Graph machine learning for design of high‐octane fuels

  2022 AIChE Journal article Materials Science Machine Learning in Materials Science Open access

  36

  citations
• Graph Machine Learning for Design of High-Octane Fuels

  2022 RWTH Publications (RWTH Aachen) preprint Materials Science Machine Learning in Materials Science Open access

  0

  citations
• CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry

  2021 Computers & Chemical Engineering article Environmental Science Chemistry and Chemical Engineering Open access

  11

  citations
• COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment

  2021 Chemical Engineering Science article Environmental Science Chemistry and Chemical Engineering Open access

  32

  citations
• Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry

  2020 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  19

  citations
• Computational Approaches for De Novo Drug Design: Past, Present, and Future

  2020 Methods in molecular biology book-chapter Computer Science Computational Drug Discovery Methods

  64

  citations
• Integrated In Silico Design of Catalysts and Processes based on Quantum Chemistry

  2020 Computer-aided chemical engineering/Computer aided chemical engineering book-chapter Environmental Science Chemistry and Chemical Engineering

  4

  citations

13 results