Computational Catalysis
The field of computational catalysis has survived in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst uniquely from the computer. While this goal has not been reached yet, the 21st Century has already seen key progressions in capturing the multiple composite phenomena that are critical to catalyst behavior under reaction situations.
Computational chemistry is a part of chemistry that employs computer simulation to support in solving chemical problems. It uses techniques of theoretical chemistry, incorporated into effective computer programs, to calculate the structures and attributes of molecules and solids.
Related Conference of Computational Catalysis
November 26-27, 2025
5th International Conference on Petrochemistry and Natural Gas
Amsterdam, Netherlands
December 11-12, 2025
4th World Congress on Plasma Chemistry and Plasma Processing
Amsterdam, Netherlands
December 17-18, 2025
13th International Conference on Catalysis and Chemical Engineering
Aix-en-Provence, France
April 20-21, 2026
13th International Conference and Exhibition on Chromatography and Analytical Techniques
Rome, Italy
Computational Catalysis Conference Speakers
Recommended Sessions
- Autocatalysis
- Biocatalysts
- Biochemical Engineering
- Catalysis and Energy
- Catalysis and Pyrolysis
- Catalysis and Zeolites
- Catalysis for Chemical Synthesis
- Catalysis for Renewable Sources
- Catalysis in Industry
- Catalysis in oil and gas
- Catalytic Materials
- Catalytic Mechanisms
- Chemical Kinetics
- Chemical reaction engineering
- Computational Catalysis
- Environmental Catalysis
- Enzymes and Biocatalysts
- Fluid dynamics & its Phenomena
- Material Sciences
- Molecular Catalysis
- Nanocatalysis
- Organocatalysis
- Organometallics Chemistry
- Organometallics, Organo-catalysis and Bioinorganic Chemistry
- Petrochemical Engineering
- Photo catalysis
- Photochemistry, Photobiology, and Electrochemistry
- Physical Chemistry
- Plasma Catalysis
- Polymer Engineering
- Quantum Chemistry
- Reaction Engineering
- Separation Processes
- Surface and Colloidal Phenomena
Related Journals
Are you interested in
- Adsorption and Ion Exchange Methods - Separation Techniques 2025 (France)
- Advanced Forensic Chemistry - Forensic Chemistry 2026 (UAE)
- Advanced Medicinal Chemistry - Chemistry Meeting-2026 (France)
- Advanced Organic & Inorganic Chemistry - Chemistry Meeting-2026 (France)
- Advancements in Analytical Techniques - Analytical Techniques 2025 (France)
- Advancements in Mass Spectrometry - Analytical Techniques 2025 (France)
- Advancements in Point-of-Care Testing - Clinical Chemistry 2025 (Switzerland)
- Advances in Biomarker Discovery and Application - Clinical Chemistry 2025 (Switzerland)
- Advances in Catalysis Design and Development - Eurocatalysis-2025 (France)
- Advances in Chromatography Instrumentations - Chromatography Techniques-2026 (France)
- Advances in Chromatography Techniques - Separation Techniques 2025 (France)
- Advances in Chromatography-HPLC Instrumentations - Advanced Chromatography 2026 (Italy)
- Advances in Separation Techniques - Analytical Techniques 2025 (France)
- Aerospace Applications and Plasma Propulsion - Plasma Chemistry 2025 (Netherlands)
- Agricultural Chemistry - Chemistry Meeting-2026 (France)
- AI and Machine Learning in Drug Design - PHARMACOLOGY CONGRESS 2026 (UAE)
- Analytical & Bio-analytical Applications of Chromatography - Advanced Chromatography 2026 (Italy)
- Analytical & Bio-analytical Applications of Chromatography - Chromatography Techniques-2026 (France)
- Analytical Challenges in Personalized Medicine - Analytical Techniques 2025 (France)
- Analytical Chemistry - Chemistry Meeting-2026 (France)
- Analytical Chemistry and Methodology - Analytical Techniques 2025 (France)
- Analytical Chemistry in the Energy Sector - Analytical Techniques 2025 (France)
- Anti-Infective Agents in Medicinal Chemistry - Medicinal Chemistry 2026 (Thailand)
- Antibiotics - Medicinal Chemistry 2026 (Thailand)
- Applications of mass spectrometry - Analytical Techniques 2025 (France)
- Applications of Mass Spectrometry in Clinical Chemistry - Clinical Chemistry 2025 (Switzerland)
- Applied Chemistry - Chemistry Meeting-2026 (France)
- Applied Medicinal Chemistry - Medicinal Chemistry 2026 (Thailand)
- Automation in Analytical Labs - Chromatography 2026 (Italy)
- Bio-Fertilizers - Medicinal Chemistry 2026 (Thailand)
- Bioanalytical Chromatography - Chromatography 2026 (Italy)
- Bioanalytical Methodology - Analytical Techniques 2025 (France)
- Biochemical Applications of Chromatography - Chromatography Techniques-2026 (France)
- Biochemical Applications of Chromatography-HPLC - Advanced Chromatography 2026 (Italy)
- Biochemical Markers in Forensics - Forensic Chemistry 2026 (UAE)
- Biochemistry - Analytical Techniques 2025 (France)
- Biochemistry - Chemistry Meeting-2026 (France)
- Biologic Drugs in Autoimmune Diseases - Medicinal Chemistry 2026 (Thailand)
- Biologics, Biosimilars, and Monoclonal Antibodies - PHARMACOLOGY CONGRESS 2026 (UAE)
- Biomedical and Therapeutic Applications of Plasma - Plasma Chemistry 2025 (Netherlands)
- Biopolymers and Biomaterials - Analytical Techniques 2025 (France)
- Biotechnology and Bioprocess Separation - Separation Techniques 2025 (France)
- Capillary Electrophoresis - Chromatography 2026 (Italy)
- Cardiovascular Pharmacology and Therapeutics - PHARMACOLOGY CONGRESS 2026 (UAE)
- Catalysis for CO₂ Capture and Conversion - Eurocatalysis-2025 (France)
- Catalysis for Environmental Remediation - Eurocatalysis-2025 (France)
- Catalysis in Biomass Conversion and Biofuels - Eurocatalysis-2025 (France)
- Catalysis in Green and Sustainable Chemistry - Eurocatalysis-2025 (France)
- Catalysis in Pharmaceutical and Fine Chemical Synthesis - Eurocatalysis-2025 (France)
- Catalytic Approaches to Plastic Recycling and Waste Valorization - Eurocatalysis-2025 (France)
- Centrifugation and Filtration Systems - Separation Techniques 2025 (France)
- Chem-Corona (CoronaVirus) - Medicinal Chemistry 2026 (Thailand)
- Chemical Engineering - Chemistry Meeting-2026 (France)
- Chemistry in Clinical Research - Chemistry Meeting-2026 (France)
- Chip Based Chromatography Separations - Advanced Chromatography 2026 (Italy)
- Chip Based Chromatography Separations - Chromatography Techniques-2026 (France)
- Chiral Separation Methods - Chromatography 2026 (Italy)
- Chromatographic Method Validation - Chromatography 2026 (Italy)
- Chromatography - Analytical Techniques 2025 (France)
- Chromatography & Mass Spectrometry - Advanced Chromatography 2026 (Italy)
- Chromatography as Separation Techniques - Chromatography Techniques-2026 (France)
- Chromatography in Bio-Medical Research - Chromatography Techniques-2026 (France)
- Chromatography in Food Science Technology - Advanced Chromatography 2026 (Italy)
- Chromatography in Food Science Technology - Chromatography Techniques-2026 (France)
- Chromatography in Pharmacy & Pharmaceutical - Advanced Chromatography 2026 (Italy)
- Chromatography in Pharmacy & Pharmaceutical - Chromatography Techniques-2026 (France)
- Chromatography-HPLC as Separation Techniques - Advanced Chromatography 2026 (Italy)
- Chromatography-HPLC in Bio-Medical Research - Advanced Chromatography 2026 (Italy)
- Chromatography-Mass Spectroscopy Analysis - Chromatography Techniques-2026 (France)
- Clinical and Diagnostic Bioanalysis - Analytical Techniques 2025 (France)
- Clinical Chemistry in Oncology - Clinical Chemistry 2025 (Switzerland)
- Clinical Chemistry in Precision Medicine - Clinical Chemistry 2025 (Switzerland)
- Clinical Diagnostics Applications - Chromatography 2026 (Italy)
- Clinical Diagnostics Equipment and Kits - Analytical Techniques 2025 (France)
- Clinical Trials and Regulatory Affairs in Drug Development - PHARMACOLOGY CONGRESS 2026 (UAE)
- Column Technology Developments - Chromatography 2026 (Italy)
- Computational Catalysis and Molecular Modeling - Eurocatalysis-2025 (France)
- Computational Chemistry - Chemistry Meeting-2026 (France)
- Crime Scene Investigation and Reconstruction - Forensic Chemistry 2026 (UAE)
- Crystallization and Precipitation Techniques - Separation Techniques 2025 (France)
- Data Management and Informatics in Clinical Chemistry - Clinical Chemistry 2025 (Switzerland)
- Developments in Genetic and Genomic Testing - Clinical Chemistry 2025 (Switzerland)
- Digital and Cyber Forensics - Forensic Chemistry 2026 (UAE)
- Drug Chemistry - Medicinal Chemistry 2026 (Thailand)
- Drug Discovery and Development Strategies - PHARMACOLOGY CONGRESS 2026 (UAE)
- Electrocatalysis and Fuel Cell Technologies - Eurocatalysis-2025 (France)
- Electrochemical Separation Methods - Separation Techniques 2025 (France)
- Electrochemistry - Chemistry Meeting-2026 (France)
- Electrophoresis - Analytical Techniques 2025 (France)
- Emerging Research and Innovations - Forensic Chemistry 2026 (UAE)
- Emerging Trends in Analytical Techniques - Clinical Chemistry 2025 (Switzerland)
- Emerging Trends in Immunopharmacology - PHARMACOLOGY CONGRESS 2026 (UAE)
- Environmental Analytical Chemistry - Analytical Techniques 2025 (France)
- Environmental Forensics - Forensic Chemistry 2026 (UAE)
- Environmental Sample Analysis - Chromatography 2026 (Italy)
- Enzyme and Biocatalysis in Chemical Synthesis - Eurocatalysis-2025 (France)
- Ethics and Regulations in Clinical Chemistry - Clinical Chemistry 2025 (Switzerland)
- Extraction and Purification Processes - Separation Techniques 2025 (France)
- Fluid Catalytic Cracking and Refinery Catalysis - Eurocatalysis-2025 (France)
- Food & Beverage Testing - Chromatography 2026 (Italy)
- Forensic Anthropology and Facial Reconstruction - Forensic Chemistry 2026 (UAE)
- Forensic Anthropology and Odontology - Forensic Chemistry 2026 (UAE)
- Forensic Botany and Entomology - Forensic Chemistry 2026 (UAE)
- Forensic Chromatographic Tools - Chromatography 2026 (Italy)
- Forensic Engineering and Accident Reconstruction - Forensic Chemistry 2026 (UAE)
- Forensic Genomics and Epigenetics - Forensic Chemistry 2026 (UAE)
- Forensic Instrumentation and Technology - Forensic Chemistry 2026 (UAE)
- Forensic Linguistics - Forensic Chemistry 2026 (UAE)
- Forensic Psychology and Behavioral Science - Forensic Chemistry 2026 (UAE)
- Forensic Serology - Forensic Chemistry 2026 (UAE)
- Forensic Toxicology - Forensic Chemistry 2026 (UAE)
- Frontiers in Chemistry - Medicinal Chemistry 2026 (Thailand)
- Fusion of Traditional and Biomedicine - Medicinal Chemistry 2026 (Thailand)
- Future Directions in Clinical Chemistry - Clinical Chemistry 2025 (Switzerland)
- Future Horizons and Emerging Trends in Plasma Technology - Plasma Chemistry 2025 (Netherlands)
- Future Trends and Emerging Separation Technologies - Separation Techniques 2025 (France)
- Gas Chromatography Advances - Chromatography 2026 (Italy)
- Green and Sustainable Chemistry - Chemistry Meeting-2026 (France)
- Green Chromatography Solutions - Chromatography 2026 (Italy)
- Heterogeneous Catalysis and Industrial Applications - Eurocatalysis-2025 (France)
- High Efficiency & High Resolution Techniques - Advanced Chromatography 2026 (Italy)
- High Efficiency & High Resolution Techniques - Chromatography Techniques-2026 (France)
- High-Throughput Screening - Chromatography 2026 (Italy)
- High-Throughput Screening and Lead Optimization - PHARMACOLOGY CONGRESS 2026 (UAE)
- Homogeneous and Organometallic Catalysis - Eurocatalysis-2025 (France)
- HPLC Fingerprinting in Bioinformatics & Computational Biology - Advanced Chromatography 2026 (Italy)
- HPLC Fingerprinting in Bioinformatics & Computational Biology - Chromatography Techniques-2026 (France)
- Hybrid Plasma Systems and Multi-Modal Technologies - Plasma Chemistry 2025 (Netherlands)
- Hybrid Separation Systems - Separation Techniques 2025 (France)
- Hyphenated Chromatography Methods - Advanced Chromatography 2026 (Italy)
- Hyphenated Chromatography Methods - Chromatography Techniques-2026 (France)
- Hyphenated Techniques (GC-MS, LC-MS) - Chromatography 2026 (Italy)
- Industrial Catalysis and Technology Transfer - Eurocatalysis-2025 (France)
- Industrial Chemistry - Chemistry Meeting-2026 (France)
- Industrial Plasma Applications and Commercialization Strategies - Plasma Chemistry 2025 (Netherlands)
- Innovation in Food Analysis & Testing - Analytical Techniques 2025 (France)
- Innovations in Diagnostic Technologies - Clinical Chemistry 2025 (Switzerland)
- Integration of Artificial Intelligence in Diagnostics - Clinical Chemistry 2025 (Switzerland)
- International Collaboration in Forensic Science - Forensic Chemistry 2026 (UAE)
- Legal and Ethical Aspects - Forensic Chemistry 2026 (UAE)
- Liquid Chromatography Techniques - Chromatography 2026 (Italy)
- Low-Temperature and Atmospheric Pressure Plasmas - Plasma Chemistry 2025 (Netherlands)
- Magnetic Separation Methods - Separation Techniques 2025 (France)
- Major Chromatographic Techniques - Advanced Chromatography 2026 (Italy)
- Major Chromatographic Techniques - Chromatography Techniques-2026 (France)
- Market Growth of Chromatography - Chromatography Techniques-2026 (France)
- Market Growth of Chromatography-HPLC - Advanced Chromatography 2026 (Italy)
- Materials Chemistry - Chemistry Meeting-2026 (France)
- Measuring surfactants - Advanced Chromatography 2026 (Italy)
- Medicinal Chemistry and Drug Discovery - Medicinal Chemistry 2026 (Thailand)
- Membrane Separation Technologies - Separation Techniques 2025 (France)
- Metabolomics & Proteomics Analysis - Chromatography 2026 (Italy)
- Method Development & Validation - Advanced Chromatography 2026 (Italy)
- Method Development & Validation - Chromatography Techniques-2026 (France)
- Microscopy - Analytical Techniques 2025 (France)
- Modern Forensic Biochemistry - Forensic Chemistry 2026 (UAE)
- Nanocatalysis and Nanostructured Materials - Eurocatalysis-2025 (France)
- Nanochromatography Innovations - Chromatography 2026 (Italy)
- Nanomaterials and Nanotechnology in Analysis - Analytical Techniques 2025 (France)
- Nanotechnology in Separation Processes - Separation Techniques 2025 (France)
- Nanotechnology-Based Drug Delivery Systems - PHARMACOLOGY CONGRESS 2026 (UAE)
- Natural Product Chemistry - Chemistry Meeting-2026 (France)
- Natural Products and Phytopharmaceuticals - PHARMACOLOGY CONGRESS 2026 (UAE)
- Neuropharmacology and CNS Drug Research - PHARMACOLOGY CONGRESS 2026 (UAE)
- New Frontiers in Clinical Chemistry Research - Clinical Chemistry 2025 (Switzerland)
- New Instrumentation and Equipment - Analytical Techniques 2025 (France)
- NMR and Analysis of small Organic Molecules - Analytical Techniques 2025 (France)
- Novel Approaches to analytical and Bioanalytical method - Analytical Techniques 2025 (France)
- Novel Target Drugs to the Treatment of Cancer - Medicinal Chemistry 2026 (Thailand)
- Oncology Drug Discovery and Targeted Therapies - PHARMACOLOGY CONGRESS 2026 (UAE)
- Pharmaceutical Analytics - Analytical Techniques 2025 (France)
- Pharmaceutical and Drug Forensics - Forensic Chemistry 2026 (UAE)
- Pharmaceutical Chemistry - Chemistry Meeting-2026 (France)
- Pharmaceutical Quality Control - Chromatography 2026 (Italy)
- Pharmaceuticals & Nutraceuticals - Medicinal Chemistry 2026 (Thailand)
- Pharmacogenomics and Personalized Medicine - PHARMACOLOGY CONGRESS 2026 (UAE)
- Pharmacokinetics, Pharmacodynamics, and ADME Studies - PHARMACOLOGY CONGRESS 2026 (UAE)
- Photocatalysis and Solar-Driven Reactions - Eurocatalysis-2025 (France)
- Physical Chemistry - Chemistry Meeting-2026 (France)
- Plant Genomics - Medicinal Chemistry 2026 (Thailand)
- Plasma Chemistry and Reaction Mechanisms - Plasma Chemistry 2025 (Netherlands)
- Plasma Coatings for Corrosion and Wear Protection - Plasma Chemistry 2025 (Netherlands)
- Plasma Diagnostics and Characterization Techniques - Plasma Chemistry 2025 (Netherlands)
- Plasma for Energy Conversion and Storage Systems - Plasma Chemistry 2025 (Netherlands)
- Plasma for Environmental Remediation and Sustainability - Plasma Chemistry 2025 (Netherlands)
- Plasma for Textile and Polymer Processing - Plasma Chemistry 2025 (Netherlands)
- Plasma in Additive Manufacturing and Smart Materials - Plasma Chemistry 2025 (Netherlands)
- Plasma in Food Processing and Agricultural Technologies - Plasma Chemistry 2025 (Netherlands)
- Plasma in Semiconductor Manufacturing and Microfabrication - Plasma Chemistry 2025 (Netherlands)
- Plasma Nanotechnology and Nanomaterials Synthesis - Plasma Chemistry 2025 (Netherlands)
- Plasma Policy, Safety Standards, and Regulatory Frameworks - Plasma Chemistry 2025 (Netherlands)
- Plasma Processing in Photovoltaics and Energy Harvesting - Plasma Chemistry 2025 (Netherlands)
- Plasma Reactor Design, Modeling and Scale-Up - Plasma Chemistry 2025 (Netherlands)
- Plasma-Driven Catalysis and Green Chemical Synthesis - Plasma Chemistry 2025 (Netherlands)
- Plasma-Enabled Smart Sensors and Electronics - Plasma Chemistry 2025 (Netherlands)
- Plasma-Enhanced Thin Film Deposition and Coatings - Plasma Chemistry 2025 (Netherlands)
- Plasma-Surface Interactions and Engineering - Plasma Chemistry 2025 (Netherlands)
- Polymer Chemistry - Chemistry Meeting-2026 (France)
- Polymer Science and Material Science - Analytical Techniques 2025 (France)
- Process Modeling and Simulation for Separation Systems - Separation Techniques 2025 (France)
- Protein and Peptide Analysis - Chromatography 2026 (Italy)
- Proteomics and its applications - Analytical Techniques 2025 (France)
- Quality Control and Assurance in Clinical Laboratories - Clinical Chemistry 2025 (Switzerland)
- Reaction Engineering and Catalytic Process Optimization - Eurocatalysis-2025 (France)
- Real-Time Data Analytics in Chromatography - Chromatography 2026 (Italy)
- Recent Advances in Chromatography - Chromatography Techniques-2026 (France)
- Recent Advances in Chromatography-HPLC - Advanced Chromatography 2026 (Italy)
- Regulatory Issues and Biosafety Challenges in Bio analysis - Analytical Techniques 2025 (France)
- Separation Equipment Design and Scale-Up - Separation Techniques 2025 (France)
- Separation in Environmental Engineering - Separation Techniques 2025 (France)
- Separation in Petrochemical and Refining Industry - Separation Techniques 2025 (France)
- Separation in Pharmaceutical Industry - Separation Techniques 2025 (France)
- Simulation and Digital Modeling of Plasma Processes - Plasma Chemistry 2025 (Netherlands)
- Solid Acid and Base Catalysis - Eurocatalysis-2025 (France)
- Supercritical Fluid and Green Separation Technologies - Separation Techniques 2025 (France)
- Supramolecular Chemistry - Chemistry Meeting-2026 (France)
- Targeted Drug Delivery System-TDDS (Smart Drug Delivery) - Medicinal Chemistry 2026 (Thailand)
- The Role of Clinical Chemistry in Infectious Disease Diagnostics - Clinical Chemistry 2025 (Switzerland)
- Theoretical Chemistry - Chemistry Meeting-2026 (France)
- Thermal Separation Processes - Separation Techniques 2025 (France)
- Toxicology, Safety Assessment, and Risk Management - PHARMACOLOGY CONGRESS 2026 (UAE)
- Translational Pharmacology and Preclinical Models - PHARMACOLOGY CONGRESS 2026 (UAE)
- Vaccines and Autism - Medicinal Chemistry 2026 (Thailand)
- Young Researcher Forum (YRF) - Plasma Chemistry 2025 (Netherlands)
- Young Researchers Forum and Emerging Investigators - Eurocatalysis-2025 (France)
- Zeolites, MOFs, and Porous Catalytic Materials - Eurocatalysis-2025 (France)