Computational Modelling Techniques

CHEM40241 Computational Modelling Techniques 10 Semester 1 Undergraduate Level 4 Cristina Trujillo del Valle Unit coordinator 1 FHEQ level (Framework for Higher Education Qualifications) ' Masters/Integrated Masters P4 ' European Credit Transfer & Accumulation System Rating : 5.0 <span style="-webkit-text-stroke-width:0px;display:inline !important;float:none;font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">The revised CHEM40241 unit will provide both theoretical and practical foundations of modern computational chemistry over 12 weeks. Students will learn about various computational methods and their applications across a broad range of chemical topics, from molecular orbital theory to machine learning for materials and molecular properties. The course will emphasise the integration of computational chemistry in understanding and predicting molecular phenomena. <span style="-webkit-text-stroke-width:0px;display:inline !important;float:none;font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">The revised CHEM40241 unit will provide both theoretical and practical foundations of modern computational chemistry over 12 weeks. Students will learn about various computational methods and their applications across a broad range of chemical topics, from molecular orbital theory to machine learning for materials and molecular properties. The course will emphasise the integration of computational chemistry in understanding and predicting molecular phenomena. <span style="-webkit-text-stroke-width:0px;display:inline !important;float:none;font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">The course aims to introduce fundamental principles of scientific computational modelling in the chemical sciences. A range of modelling approaches, numerical algorithms, and the core concepts of computational chemistry will be covered. Students will also develop practical skills through the study of examples using advanced computational tools, including software such as ORCA, VASP, and machine learning frameworks. <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">On successful completion of the course, students should be able to:<ul><li>Demonstrate proficiency in basic Linux commands and the ORCA software environment. </li><li> Apply various computational methods to chemical problems, including DFT, WFT, and  solid-state theory.</li><li> Perform calculations on molecular structures and interpret computational data. · </li><li> Explore material properties, reaction mechanisms, and spectroscopic behaviours using computational methods. ·</li><li> Integrate machine learning tools in the computational chemistry context.</li></ul> <div><p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Ability to work with computational chemistry software, including ORCA, VASP, and machine learning frameworks.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Strong problem-solving skills applied to chemical data and molecular phenomena.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Competence in interpreting computational results in the context of real-world chemical systems.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Familiarity with solid-state physics, molecular modelling, and electronic structure theory.</div>  <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Basics<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">• Introduction to basic Linux commands.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">• Introduction to ORCA software: Preparing and submitting calculation input files, analysing output.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;"> <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Basis sets<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">• Introduction to atomic orbitals and basis sets.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">• Creating geometry optimisation input files with various basis sets.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">• Selection of appropriate basis sets for different applications. <li> Lectures</li> <li> Practical workshops - scripted examples and problems using computer package (such as Matlab)</li> <li> Online support using Blackboard (self-study and self-assessment materials)</li></ul> 0 Other 100% <ul><li>Practical skills assessment, online examination (open book final assessment) 2hr duration. Weighting within unit is 70%.</li><li>x3 quizzes during workshop. 15 minutes for each quiz. Weighting within unit is 30%. </li></ul> <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Online support materials include workshop and self study exercises (formative assessments) that allow students to engage in problem solving activities.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;"> <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">General assistance and feedback from staff during weekly practical workshop sessions.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;"> <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Personal feedback on lecture material and workshop examples throughout the course. The course is accessible to students with no previous computer programming experience. Elementary concepts of programming will be introduced. The application of the ideas will be illustrated with examples drawn from a range of chemical problems. N <p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Best-Practice DFT Protocols for Basic Molecular ComputationalChemistry Angew. Chem. Int. Ed. 2022, 61, e20220573<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Quantum chemistry: Molecular structure and properties in Silico (RSC Theoretical and Computational Chemistry Series), J. J. W. McDouall, RSC Publishing, 2013.<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Solids and Surfaces: A Chemist's View of Bonding in Extended Structures<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Roald Hoffmann<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">ISBN: 978-0-471-18710-3<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Essentials of Computational Chemistry: Theories and Models, 2nd Edition<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">Christopher J. Cramer<p style="-webkit-text-stroke-width:0px;color:rgb(0, 0, 0);font-family:"Times New Roman";font-size:medium;font-style:normal;font-variant-caps:normal;font-variant-ligatures:normal;font-weight:400;letter-spacing:normal;orphans:2;text-align:start;text-decoration-color:initial;text-decoration-style:initial;text-decoration-thickness:initial;text-indent:0px;text-transform:none;white-space:normal;widows:2;word-spacing:0px;">ISBN: 978-0-470-09182-1 Assessment practical exam 2 Lectures 16 Practical classes & workshops 22 0 60