Research Scientist, Quantum Chemistry
About us
We're reverse-engineering the origin of life — one of the great unsolved problems in science, and one we think AI finally makes tractable. We believe that understanding this transition, from geochemistry to biochemistry, will let us orchestrate molecular networks and build systems that are more capable, adaptive, efficient, and intelligent.
If we succeed, the applications are vast: from catalysis and green synthesis to ab initio synthetic biology and programmable matter. Understanding and harnessing these processes could let ten billion of us thrive on this planet, and let us dream that diverse life keeps evolving and thriving beyond it.
We're a small, diverse team of AI engineers, computational scientists, and bench scientists. We hold ourselves to the rigor of a research institute, but we ship like an engineering firm. Global team, HQs in Cambridge, MA and London, UK.
The role
You'll turn quantum-chemistry calculations into kinetic datasets and mechanistic insight our ML models can actually train on. You'll study reaction mechanisms across homogeneous, heterogeneous, and enzymatic systems, and build the protocols that make that data reliable at scale.
What you'll do
Run DFT and post-HF calculations to study kinetics and mechanism, primarily in homogeneous catalysis
Build and benchmark reproducible protocols for kinetic data generation, with real uncertainty quantification
Design kinetic datasets for ML training and validation, and set data-quality standards with ML collaborators
Extend these methods systematically across catalytic systems and reaction conditions
Essential experience
PhD in computational or theoretical chemistry with a catalysis focus, and first-author papers on catalytic mechanisms
Fluency with a production quantum-chemistry package (Gaussian, ORCA, or similar)
Sound DFT judgment for transition-metal systems: functional choice, basis sets, dispersion corrections
Hands-on kinetics: transition-state location, IRC, rate constants, free-energy and thermodynamic analysis
Python and the computational-chemistry stack (ASE, cclib, RDKit)
Highly preferred
First-author work in homogeneous-catalysis kinetics
Heterogeneous (periodic DFT, surfaces, adsorption) or enzyme catalysis
Advanced methods for hard systems: DLPNO-CCSD(T), CASPT2, multireference approaches
High-throughput workflows, HPC, and automation
Uncertainty quantification and protocol benchmarking
Dataset design and prior collaboration with ML teams
Logistics
Compensation is highly competitive. We're also able to sponsor visas for the right candidate.
Find more English Speaking Jobs in United Kingdom on Arbeitnow
Skills
- In Silico
Similar roles
Junior Solution Architect
Solirius Reply·London, United Kingdom
About Us: Solirius Reply, part of the Reply Group, is a technology consultancy and digital transformation partner that helps organisations solve complex challenges through strategy, design, engineering, and delivery. We work closely with our clients to deliver secure, accessible, user-focused services that evolve with their needs. By combining deep technical expertise with people-centred design, we create solutions that deliver meaningful,…
- Hybrid
- Full-time
Solution Architect
Solirius Reply·London, United Kingdom
About us Solirius Reply, part of the Reply Group, is a technology consultancy and digital transformation partner that helps organisations solve complex challenges through strategy, design, engineering, and delivery. We work closely with our clients to deliver secure, accessible, user-focused services that evolve with their needs. By combining deep technical expertise with people-centred design, we create solutions that deliver meaningful,…
- Hybrid
- Full-time
Casual Room Attendant
Millennium Hotel and Resorts UK·Cardiff, United Kingdom
Here at Millennium Hotels UK where we value your skills, encourage growth by nurturing your personality, and your dedication rewarded. You'll learn not only from your fellow colleagues, but also through our academy where you’ll be able to excel your career with apprenticeship and develop your careers within our Brands. The Copthorne Cardiff is looking for a Casual Room Attendant…
- Full-time
QA Embedded Tester (12 months)
Hutch·London, United Kingdom
QA Embedded Tester | QA | London | Permanent We’re Hutch, a mobile games developer & publisher with studios in central London, Dundee and Canada. Our mission is to build the most diverse and engaged automotive gaming community on mobile. Our games have been played by over 300 million people, with new titles in development. We believe in putting our…
- Hybrid
- Full-time
Customer Infrastructure Specialist
Focus Group·United Kingdom
We’re Hiring – Customer Infrastructure Specialist Salary – £28,000 - £32,000 (DOE) REMOTE WORKING (Can be based out of one of our Focus group Hubs if preferred- Shoreham, Birmingham, Exeter) (Internal Job Level- Senior Associate) About Us: Established in 2003, Focus Group is one of the UK's fastest-growing tech providers, empowering over 30,000 businesses nationwide. With over 1,000 employees and…
- Remote
- Full-time
Senior Investment Risk Analyst
Janus Henderson·London, United Kingdom
Why work for us? A career at Janus Henderson is more than a job, it’s about investing in a brighter future together. Our Mission at Janus Henderson is to help clients define and achieve superior financial outcomes through differentiated insights, disciplined investments, and world-class service. We will do this by protecting and growing our core business, amplifying our strengths and…
- Full-time
Multi Drop Delivery Driver
ATA LTD·Cumbernauld, United Kingdom
Join ATA North’s Growing Delivery Team ATA North is looking for reliable, professional Delivery Drivers to join our growing Glasgow operation. This self-employed opportunity offers consistent work, competitive earnings and the support you need to succeed in a fast-paced delivery environment. Pay & Vehicle Package * £180 flat day rate * Weekly payments – paid two weeks in arrears *…
- Full-time
Group Exercise Instructor - Casual - Ringwood Health and Leisure Centre
Freedom Leisure·Ringwood, United Kingdom
Join the Energy at Freedom Leisure – Do Good Feel Good! At Freedom Leisure, we’re all about positive vibes, great people and making a real impact. Yes, we run leisure and cultural facilities, gyms, and swimming pools - but at the heart of it all, it’s our people who make the difference. As one of the UK’s leading charitable leisure…
- Temp
