Departments / Extreme-Scale, Nano & Fundamental Engineering / D04

Molecular Engineering & Computational Chemistry

Quantum chemistry, molecular dynamics and molecular design: computing what a molecule does, and comparing the prediction with measurement wherever measurement exists.

Computational Computational research 10^-10 m to 10^-7 m 10 open

What this work is, and what it is not

A computed molecular property is a prediction from a chosen level of theory, not a measurement. Density functional theory results depend on the functional; a number quoted without the functional and basis set is not reproducible. Predictions from this division are candidates for synthesis and testing, and are described that way rather than as discovered materials.

Computational research. Computed from established physics. A computed number is a prediction, and it is only as good as its convergence, its error budget, and whatever data it can be checked against.

Scale bands are a research classification, not a claim of experimental reach. Most of this span cannot be probed by any apparatus that exists: nothing below about 10^-19 m has been measured directly, and anything at 10^26 m or beyond is inferred from observation rather than engineered. Every opportunity states the kind of work it actually is.

Where this division sits

Scale range 10^-10 m to 10^-7 m

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10^-100 m 10⁰ m 10¹⁰⁰ m

Experiments reach here 3 bands no experiment reaches This role

B04

Atomic and quantum (10^-12 to 10^-9)
Atoms, ions, electronic structure and quantum states. Directly measured with spectroscopy, traps and quantum devices.

B05

Nano (10^-9 to 10^-6)
Molecules, nanostructures, two-dimensional materials and quantum dots. Fabricated, imaged and characterised routinely.

Charter

This division models molecular systems and designs candidate molecules and materials computationally. Every prediction is reported with the level of theory and the basis set that produced it, and is checked against experimental data where any exists.

Domains

Molecular engineeringComputational chemistryQuantum chemistryMolecular dynamicsMolecular designMolecular electronicsSupramolecular systemsReaction modellingCatalysisBiomolecular modelling

Disciplines

Chemistry Physics Scientific computing Materials science

Works with

Divisions this one collaborates with routinely.

D03D05D06D12D13

10 open opportunities

Grouped by career rung. Every posting states its own classification, its scale range and what it expects you to have already done.

Level 1 3

Computational Chemistry Intern

One property computed for a small molecule set, with a convergence study and a comparison to tabulated values.

Computational Computational research L1 · Research and Engineering Intern Internship On-site / Hybrid — Kolkata, West Bengal, India

Scale 10^-10 m to 10^-7 m

Can explain what a basis set is, and what changes when you change one. · Has run a geometry optimisation and can say how convergence was judged. · Understands the difference between a force field and an electronic-structure calculation, and when each is appropriate. · Thermodynamics to the level of relating a free energy difference to an equilibrium constant. + 4 more

Molecular Engineering Intern

A scoped molecular design question, taken from a hypothesis to a ranked candidate list with stated uncertainty.

Computational Computational research L1 · Research and Engineering Intern Internship On-site / Hybrid — Kolkata, West Bengal, India

Scale 10^-10 m to 10^-7 m

Can explain what a basis set is, and what changes when you change one. · Has run a geometry optimisation and can say how convergence was judged. · Understands the difference between a force field and an electronic-structure calculation, and when each is appropriate. · Thermodynamics to the level of relating a free energy difference to an equilibrium constant. + 4 more

Molecular Simulation Intern

A molecular dynamics run set up, equilibrated and analysed, with the ensemble choice justified.

Computational Computational research L1 · Research and Engineering Intern Internship On-site / Hybrid — Kolkata, West Bengal, India

Scale 10^-10 m to 10^-7 m

Can explain what a basis set is, and what changes when you change one. · Has run a geometry optimisation and can say how convergence was judged. · Understands the difference between a force field and an electronic-structure calculation, and when each is appropriate. · Thermodynamics to the level of relating a free energy difference to an equilibrium constant. + 4 more

Level 3 3

Computational Chemist

Electronic-structure calculations that answer a question the division actually has, at a defensible level of theory.

Computational Computational research L3 · Engineer and Scientist Full-Time On-site — Kolkata, West Bengal, India

Scale 10^-10 m to 10^-7 m

Can explain what a basis set is, and what changes when you change one. · Has run a geometry optimisation and can say how convergence was judged. · Understands the difference between a force field and an electronic-structure calculation, and when each is appropriate. · Thermodynamics to the level of relating a free energy difference to an equilibrium constant. + 4 more