William A. Goddard

Ch 120 ab. Nature of the Chemical Bond. Ch 120 a: 9 units (3-0-6), second term; Ch 120 b: (1-1-7), third term; second, third terms, 2025-26. Prerequisites: general exposure to quantum mechanics (e.g., Ch 21 a). Modern ideas of chemical bonding, with an emphasis on concepts useful for predictions of structures, energetics, excited states, and properties. Part a: The quantum mechanical basis for understanding bonding, structures, energetics, dynamics, and properties of materials (polymers, ceramics, metals alloys, semiconductors, and surfaces), including transition metal and organometallic systems with a focus on chemical reactivity. The emphasis is on explaining and predicting chemical, mechanical, electrical, and thermal properties of materials in terms of atomistic concepts.; Part b: The student does an individual research project using modern quantum chemistry and molecular dynamics computer programs to calculate wavefunctions, structures, and properties of real molecules. The final is a draft for a publication.
Instructor: Goddard

Ch 121 ab. Atomic-Level Simulations of Materials and Molecules. Ch 121 a: 9 units (3-0-6) third term; Ch 121 b (1-1-7) first term; third, first terms, 2025-26. Prerequisites: Ch 21 a or Ch 125 a. Application of Atomistic-based methods to predicting the structures and properties of molecules and solids and for simulating the dynamical properties. It is aimed at experimentalists and theorists interested in learning how to apply atomistic theory to understanding structures, properties, and dynamics of molecules and solids. This course emphasizes hands-on use of modern commercial software (such as Jaguar or ORCA for QM on molecules, VASP for QM on periodic systems, and LAMMPS for MD) for practical applications and in such areas as catalysis (heterogeneous, homogeneous, and electrocatalysis), semiconductors (group IV, III-V, surfaces, defects), organo-metallics, inorganic systems (ceramics, zeolites, superconductors, and metals), biological systems (proteins, DNA, carbohydrates, lipids), and polymers (crystals, amorphous systems, co-polymers). The first 5 weeks of Ch 121a covers the basic methods of QM and MD with hands-on applications to systems using modern software. For the midterm each student proposes a short research project to use atomistic simulations for a problem that has not yet been published. For the second 5 weeks of Ch 121a each student addresses this research project with a weekly 5-10 min presentation on progress. The final is a 5 page report on the results. In Ch 121b each student selects a more extensive research project (could be an extension of the Ch 121a project) and uses atomistic simulations to solve it. The final is a draft of a paper for publication.
Instructor: Goddard

Ch 120 ab. Nature of the Chemical Bond. Ch 120 a: 9 units (3-0-6), second term; Ch 120 b: (1-1-7), third term; second, third terms, 2022-23. Prerequisites: general exposure to quantum mechanics (e.g., Ch 21 a). Modern ideas of chemical bonding, with an emphasis on qualitative concepts useful for predictions of structures, energetics, excited states, and properties. Part a: The quantum mechanical basis for understanding bonding, structures, energetics, and properties of materials (polymers, ceramics, metals alloys, semiconductors, and surfaces), including transition metal and organometallic systems with a focus on chemical reactivity. The emphasis is on explaining chemical, mechanical, electrical, and thermal properties of materials in terms of atomistic concepts. Part b: The student does an individual research project using modern quantum chemistry computer programs to calculate wavefunctions, structures, and properties of real molecules.
Instructor: Goddard

Ch 121 ab. Atomic-Level Simulations of Materials and Molecules. Ch 121 a: 9 units (3-0-6) third term; Ch 121 b (1-1-7) first term; third, first terms, 2022-23. Prerequisites: Ch 21 a or Ch 125 a. Application of Atomistic-based methods [Quantum Mechanics (QM) and Molecular Dynamics (MD)] for predicting the structures and properties of molecules and solids and simulating the dynamical properties. This course emphasizes hands-on use of modern commercial software (such as Jaguar for QM, VASP for periodic QM, and LAMMPS for MD) for practical applications and is aimed at experimentalists and theorists interested in understanding structures, properties, and dynamics in such areas as biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, co-polymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); organo-metallics, and catalysis (heterogeneous, homogeneous, and electrocatalysis). Ch 121 a covers the basic methods with hands-on applications to systems of interest using modern software. The homework for the first 5 weeks emphasizes computer-based solutions. For the second 5 weeks of the homework each student proposes a short research project and uses atomistic simulations to solve it. Ch 121 b each student selects a more extensive research project and uses atomistic simulations to solve it.
Instructor: Goddard

Ch 120 ab. Nature of the Chemical Bond. Ch 120 a: 9 units (3-0-6), third term; Ch 120 b: (1-1-7), first term; , 2019-20. Prerequisites: general exposure to quantum mechanics (e.g., Ch 21 a). Modern ideas of chemical bonding, with an emphasis on qualitative concepts useful for predictions of structures, energetics, excited states, and properties. Part a: The quantum mechanical basis for understanding bonding, structures, energetics, and properties of materials (polymers, ceramics, metals alloys, semiconductors, and surfaces), including transition metal and organometallic systems with a focus on chemical reactivity. The emphasis is on explaining chemical, mechanical, electrical, and thermal properties of materials in terms of atomistic concepts. Part b: The student does an individual research project using modern quantum chemistry computer programs to calculate wavefunctions, structures, and properties of real molecules.
Instructor: Goddard