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Molecular Modeler

Molecular Modeler

  • Location IN: Pune
  • Travel required Negligible travel should be expected with this role
  • Job category Research & Technology Group
  • Relocation available This role is not eligible for relocation
  • Job type Professionals
  • Job code RQ077601
  • Experience level Intermediate
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Job summary

Job Family Group:

Research & Technology Group

Job Description:

At bp, we’re reimagining energy for people and our planet. We want to help the world reach net zero and improve people’s lives. Technology innovation will play a vital role in shaping the scale-up and commercialization of the net zero building blocks – and bp is investing in focused research and development (R&D) to generate future competitive advantage.

In bp, Innovation & Engineering (I&E) is where our in-house science and technology R&D is conducted, and within I&E, Applied Sciences (AS) focusses on the physical and biological world. The AS teams have the remit to differentiate the present and innovate the future, we help to maintain the competitiveness of our established businesses, such as Castrol and Fuels, while also creating the technology foundations for our transition growth businesses including biofuels, renewables, hydrogen, and electrification.

This is an opportunity to join us in creating, growing, and delivering innovation to reinvent energy for people and our planet.

The advanced bio & physical sciences for low carbon energy (AB&PS) team is the central research organisation for biosciences, chemistry, materials sciences, biofuels, green hydrogen/electrochemistry, and the science of carbon capture. Within AB&PS, the Computational Sciences (CS) team strives to drive innovation through biological and chemical modelling and simulation. CS is strategically important to bp and works as a central resource for modelling expertise supporting across the entire business.

The CS team works to accelerate the pace of discovery and innovation, through developing and aligning with various business strategies, working with domain experts and experimentalists to effectively generate and manage high-quality data, and producing predictive models and business-relevant insights. The team is comprised of flexible, agile, multi-skilled, and innovative members that work collaboratively across the research portfolio. Areas of expertise include molecular modelling, computational enzyme design, metabolic modelling, microbial data analysis, and data science.

What does the day to day look like?

This position will work with the Computational Sciences Manager and will support molecular modelling for chemistry and materials science applications, focusing on electrochemistry, catalyst development, geochemistry, and general data science. This individual will work closely with a global team including Molecular Innovations Chemistry, Green Hydrogen, Subsurface Science, Materials Science, & Bioscience. Given the modelling supports across several areas of scientific expertise, in-person interaction is required. Strong communication, outstanding inter-disciplinary problem solving, and critical thinking skills are required, with a strong interest in the pursuit of scientific discovery.

Key accountabilities

  • Serve as subject matter expert for molecular modelling and simulation methods with a focus on electrochemistry and catalysis. Develop capabilities and apply molecular modelling at multiple scales for applications in chemical and biological systems, and for developing new materials.
  • Effectively communicate findings, insights, and advice to scientific and leadership teams, while working both independently and within multidisciplinary teams, supporting project work, academic programs, and industrial collaborations. Deliver quality scientific reports and presentations.
  • Provide guidance on molecular modelling technology to experimentalists and due diligence of external parties/technologies. Provide strategic input on application of new technologies, including developments in molecular modelling for electrochemistry.
  • Provide data science support through data integration and statistical analyses, including predictive machine learning (ML) and visualization.
  • Promote safety initiatives and champion compliance with bp’s Code of Conduct.

What do we want to see from you!

  • Degree or equivalent experience in computational sciences, chemistry, chemical engineering, molecular modelling, quantum information science, physics, or related fields.
  • Extensive experience with molecular modelling and associated methods including quantum mechanics (QM) with density functional theory (DFT), and molecular dynamics (MD) and Monte Carlo (MC) simulations. Application of methods for physical property prediction, multi-phase reaction characterization, and materials science (e.g., catalyst development).
  • Experience in molecular modelling for electrochemistry, including for redox property predictions for electrochemical reactions, and characterization of electron transfer between multiple species including electrode and electrolyte materials and interfaces. Knowledge of structure optimization, free energy calculations, solvation effects, electrochemical material design, adsorption and electrode surface characterization.
  • Extensive experience using innovative molecular modelling software (e.g., NWChem, QChem, Jaguar, VASP, LAMMPS, Desmond) using high-performance computing (e.g., Linux shell scripting).
  • Consistent track record in applied Data Science for the development and application of algorithms in high-level programming languages (e.g., Python, R), ML/statistical tools (e.g., KNIME, JMP), and visualization (e.g., PowerBI).

Desirable criteria

  • Knowledge of developing and applying ML predictive models for multivariate analyses, feature engineering, and molecular property predictive analyses (e.g., QSAR).
  • Experience with molecular simulation approaches for biological or low carbon solutions, such as MD for bio-catalysis, and understanding of relevance in new technologies.
  • Fundamental understanding on MD for subsurface science such as between adsorbents and natural porous systems, and chemical processes, including surface binding, diffusion, heat transfer, and absorption.
  • Knowledge of emerging computing and modelling methods for computational chemistry, such as quantum computing, use of GPU, and machine learning interatomic potentials.
  • Knowledge of process-scale multi-physics' modelling (e.g., computational fluid dynamics).
  • Proven track record to prioritise, coordinate and multitask in an agile and multidisciplinary environment, work independently, and effectively communicate to various audiences including senior management and technical teams.

What you can expect from us!

Our commitment to diversity, equity and inclusion:

At bp, you could be part of Business Resource Groups (BRGs) which believe in the power of inclusion, deeper connections, and shared experiences. They provide a place for employees to learn and share knowledge, to connect, and to improve. The BRGs focus on and encourage talent engagement, development, and retention while creating a broadened sense of community and inclusion for bp employees. The groups cultivate leadership growth by involving employees in developmental opportunities they would not otherwise have access to. Formal and informal mentoring also helps employees develop their professional goals and connect with colleagues. The BRGs’ dedication to growth at all levels helps employees feel more engaged and energized. The BRGs break down barriers, so we can all do better together. Examples of BRGs include (but are not limited to):

  • bpWIN (bp Women’s International Network)
  • Pride
  • Working parents
  • PEN (Positively Ethnic Network)
  • bpInclusia (bp’s Asian community)
  • bpEnergía (bp’s Latin community)

Travel Requirement:

Negligible travel should be expected with this role

Relocation Assistance:

This role is not eligible for relocation

Remote Type:

This position is not available for remote working


Agility core practices, Agility core practices, Analytical Thinking, Bioprocess Design, Catalysis, Chemical kinetic modelling, Collaboration, Communication, Creativity and Innovation, Curiosity, Experimental Design, Group Problem Solving, Industry technology knowledge, Intellectual Asset Management, Life cycle and circularity, Multi-physics modelling, New process technology scale-up, Novel process development, Pilot and demonstration plant operation, Presenting, Process Safety Engineering, Science and Technology Leadership, Scientific publication, Talent Matching, Technoeconomic evaluation of processes {+ 1 more}

Legal Disclaimer:

We are an equal opportunity employer and value diversity at our company.  We do not discriminate on the basis of race, religion, color, national origin, sex, gender, gender expression, sexual orientation, age, marital status, socioeconomic status, neurodiversity/neurocognitive functioning, veteran status or disability status. Individuals with disabilities may request a reasonable accommodation related to bp’s recruiting process (e.g., accessing the job application, completing required assessments, participating in telephone screenings or interviews, etc.).  If you would like to request an accommodation related to the recruitment process, please contact us to request accommodations.

If you are selected for a position and depending upon your role, your employment may be contingent upon adherence to local policy.  This may include pre-placement drug screening, medical review of physical fitness for the role, and background checks.

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