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computational chemistry




direct simulation monte carlo


chemical information storage and retrieval


molecular mechanics


computational physics


computer-aided molecular design


quantum mechanics


molecular modeling


computational mathematics


Computational Chemistry Experts

The following experts are available as computational chemistry consultants and computational chemistry expert witnesses.  ORC experts are peer-recommended authorities who have been carefully selected and rigorously screened.
    Definition:  Computational Chemistry - Chemistry that uses a computation, especially one performed by a computer, to solve a practical problem. A computer allows complex calculations involving quantum and molecular mechanics, as well as thermodynamics, in conjunction with molecular graphics to display the effects of phenomena upon chemistry.

Synonyms:  computer-assisted chemistry

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Computational Chemistry Experts
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Expert in Applied Computational Chemistry, Polymer Science and Analytical Science
Expert has been a recognized expert and consultant in the chemical industry for more than 20 years. His computational chemistry experience has spanned everything from the "what if" questions of identifying target molecules to synthesize... See full profile

Delaware (DE), USA

Expert in Chiral Chromatography, Chirality, Chiral Surfaces, Computational Chemistry, etc.
Molecular modeling. Expert has expertise in implementing quantum mechanics, molecular mechanics, and statistical thermodynamics in tandem with molecular graphics in order to determine the energies, structures, and properties of organic and ... See full profile

Indiana (IN), USA

Expert in Materials Characterization via Solid State Diffraction and Computer Simulation
Expert has 30 years experience as a working crystallographer and X-ray diffractionist, including both single-crystal and powder diffraction. for the purpose of molecular structure determination and solid state materials characterization. Dr. See full profile

Louisiana (LA), USA

Expert in Polyphenols, Chemometric Analysis, QSAR, Computational Chemistry
Expert's list of publications includes work on the subjects of Quantum Semiempirical Energy Based (SEEB) Descriptors Performance with Benzamidine Inhibitors of Trypsin; A theoretical interpretation of the color of two classes of pyranoanthocyanins; a ... See full profile

Porto, Portugal

Expert in Polymer Synthesis and Properties, Catalysis, Physical-Organic Chemistry, and Molecular Modeling
Expert has over 30 years R&D experience with major chemical companies in designing new organic polymers, developing and improving polymerization processes, and inventing new polymerization catalysts. His primary focus has been ... See full profile

California (CA), USA

Expert in Medicinal Chemistry, Drug Discovery, Organic Chemistry, Antibody-Drug Conjugates
Accomplished project leader with strong experience as R & D medicinal chemist in advancing projects from inception to Phase I clinical trials in ocular, inflammation, diabetes and neuroscience areas. Skilled in medicinal chemistry, organic chemistry, ... See full profile

California (CA), USA

Expert in Biotechnology, Pharmaceuticals, Business Development, Technical Assessment, Business Strategy
Expert brings over 20 years of research and business development expertise in biotechnology. Expert received his Ph.D. in cell and molecular biology from Tulane University. After completing his postdoctoral training at the NIH, Expert worked at ... See full profile

Maryland (MD), USA

Expert in Military Pyrotechnic Countermeasures and Devices: R&D, Production, Safety and Demilitarization
As a result of Expert's R&D activities involving pyrotechnics and their applications, at least eleven (11) patents were obtained for various compositions or devices, including the areas of countermeasures, weather modification, marine markers, signaling ... See full profile

Indiana (IN), USA

Expert in Chemistry, Crystallography, Crystalline Solids, Polymorphism, Hydrates and Pharmaceuticals
Expert has extensive experience in research on crystalline molecular solids, X-ray and neutron crystallography, coordination chemistry and supramolecular chemistry (RSC Meldola Medal; Bob Hay Lectureship; Corday-Morgan Prize). See full profile

United Kingdom

Expert in Automated Property Valuation, Statistical Inference, Artificial Intelligence, Theoretical Physics
His Ph.D. is in Theoretical Physics, which can be considered a form of applied mathematics. He has applied advanced mathematics extensively throughout his career. He conducted applied research in applied Artificial Intelligence at Carnegie-Mellon from ... See full profile

California (CA), USA

Expert in Nanomanufacturing Processes
Expert has 20 + years of experience in technical and business aspects of nanomanufacturing. He has been involved in the implementation of thin film technologies in various devices such as semiconductors, sensors, magnetic recording heads, displays ... See full profile


Expert in Plastic and Coating Stabilization; Controlled Degradation Analysis and Design; Analytical Services
Expert's knowledge in the area of amorphous and crystalline polymers is based on 36 years in the field, having worked with all commercially available amorphous, crystalline, and semicrystalline resins. See full profile

North Carolina (NC), USA

Expert in Structural Based Drug Design, Docking and MD Simulations, Chemoinformatics and Bioinformatics
Expert has extensive experience in designing small molecule drugs for oncology targets such as kinases. He can help you narrow down the number of compounds you are going search for a new drug by an efficient computational algorithm. See full profile

California (CA), USA

Expert in Polymer & Composite Materials Science, Modeling, Structure-Property Relations, Technology Assessment
Expert has two decades of experience as a researcher on structure-processing-morphology-property-performance relationships in polymers (plastics, elastomers/rubbers, thermosets) and composites. He is considered by many researchers to be the world's ... See full profile

Michigan (MI), USA


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