GRAPHICAL USER INTERFACE FOR CHEMICAL TRANSITION STATE CALCULATIONS

• Main Authors: JACOBSON, Leif D, BOCHEVAROV, Art D
• Format: Patent
• Language: English; French; German
• Published: 29.04.2020
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

A computer-implemented method for finding a transition state for a chemical reaction includes obtaining a graphical representation of one or more reactants of the chemical reaction via a graphical user interface (GUI); (ii) obtaining a graphical representation of one or more reaction products of the chemical reaction via the GUI; (iii) generating an entrance complex and generating an exit complex; (iv) geometrically aligning the entrance complex and the exit complex; (v) calculating an approximate transition state based on the geometrically aligned entrance and exit complexes; (vi) determining the transition state; and (vii) calculating and outputting information about the transition state from the determined transition state.