Early Research Partners

Used by computational chemists at research-intensive organizations

Qchemvyx is early-stage and selective about onboarding. We work with R&D teams that have specific, high-throughput DFT needs — and where our screening infrastructure can materially change their synthesis prioritization timeline. All case summaries below are anonymized per standard computational chemistry research NDA conventions.

Case Summaries

How research teams use Qchemvyx

Pd–NHC catalyst optimization for directed C–H functionalization

A specialty chemicals group screening C–H activation catalysts was running individual DFT jobs on a shared cluster — roughly 5 candidates per week at B3LYP/6-311G++. Their design space contained 340 Pd–NHC complexes varying the NHC N-substituents and ancillary ligand. At their previous throughput, full screening would have taken over a year.

Using Qchemvyx batch screening, the team submitted all 340 structures as a single job. The platform computed geometry-optimized ground states and oxidative addition transition states at B3LYP-D4/def2-TZVP with SMD (THF). Results were returned in approximately nine hours, ranked by ΔG‡ for the C–H oxidative addition step.

Down-selection to 14 synthesis targets was completed in the same day the results arrived. The top-ranked computational hit — a bulky IPr*-derived NHC complex — was subsequently synthesized and confirmed as the highest-performing catalyst in the fume-hood evaluation.

Functional / basis set used: B3LYP-D4 / def2-TZVP, SMD(THF)

Previous tooling: Local ORCA on shared HPC, manual SLURM queue

"We ran 340 candidates over a weekend. On our old setup, that was a 14-month queue. The top computational hit was the top lab hit."

Principal Computational Chemist · Specialty chemicals R&D, European operations

Rate-limiting step identification in Buchwald–Hartwig amination

A process chemistry team at a mid-size pharmaceutical organization was troubleshooting low yield in a Pd-catalyzed Buchwald–Hartwig amination step during API manufacturing route development. Experimental DoE had not resolved whether the yield limitation was in the oxidative addition, transmetalation, or reductive elimination step.

The team used Qchemvyx reaction pathway scans to map all five elementary steps of the catalytic cycle: oxidative addition of the aryl bromide, amine coordination, transmetalation, and reductive elimination — plus the competing β-hydride elimination side pathway. NEB + IRC calculations at ωB97X-D/6-311G++ with SMD (toluene) were completed for all five pathways within 18 hours.

The calculations identified transmetalation as the rate-limiting step (ΔG‡ = 22.4 kcal/mol, 4.1 kcal/mol higher than the next-highest step) and quantified the β-hydride elimination competing pathway (ΔΔG‡ = 2.3 kcal/mol). The team modified reaction temperature and base stoichiometry based on the computational results, improving yield from 61% to 84% in subsequent experimental runs.

Functional / basis set used: ωB97X-D / 6-311G++, SMD(toluene)

Previous tooling: Gaussian 16 on institutional HPC, manual IRC setup

"The activation energy rankings let us down-select from 320 candidates to 12 synthesis targets. The top-ranked hit turned out to be the best performer in the lab."

Senior Scientist, Computational R&D · Crestmore Materials

Electrolyte additive screening for high-voltage Li-ion cells

A battery materials team optimizing electrolyte decomposition pathways for high-voltage Li-ion applications needed to screen 180 candidate organic electrolyte additives for electrochemical stability window and desolvation barrier. The key computational properties: HOMO/LUMO energy alignment, oxidation potential (vs Li/Li⁺), and the desolvation activation barrier for Li⁺ transfer through the electrolyte-electrode interface.

The team submitted a 180-structure batch using Qchemvyx screening workflows. TDDFT (for excited-state properties) and ground-state DFT at PBE0/6-311G++ with PCM (acetonitrile) were computed for each candidate. HOMO/LUMO energies and vertical ionization potentials were returned for all 180 structures within 11 hours.

Eight candidates with predicted oxidation potentials above 4.8 V (vs Li/Li⁺) and favorable desolvation geometry were routed to synthesis. The electrochemical stability data from Qchemvyx predictions showed 92% rank-order agreement with subsequent experimental cyclic voltammetry measurements across the eight synthesized candidates.

Functional / basis set used: PBE0 / 6-311G++, PCM(acetonitrile); TDDFT for excited states

Previous tooling: Manual VASP + ORCA jobs, in-house Python post-processing

"What sets Qchemvyx apart is the transition state search quality. Not a heuristic approximation — actual NEB-driven saddle point location."

Director of Process Chemistry · Velantis Chemical

On anonymization

Computational chemistry groups at pharma, specialty chemicals, and materials companies treat their calculation workflows and candidate libraries as competitively sensitive intellectual property. We respect that: all case summaries on this page are anonymized with the knowledge and approval of the teams involved. Specific organization names are not published. Role descriptions are accurate; identifying details are not.

If you would like to speak with any of our research partners about their experience with Qchemvyx, contact [email protected] and we will facilitate an introduction where the partner is willing.

From Research Partners

What computational chemists say

"We ran 400 amide coupling variants in a single weekend. That would have been 6 weeks of queue time on our local HPC."

Dr. Sankar Meenakshisundaram Principal Computational Chemist · Harwell Catalysis Institute

"The activation energy rankings let us down-select from 320 candidates to 12 synthesis targets. The top-ranked hit turned out to be the best performer in the lab."

Dr. Yuki Tanaka Senior Scientist, Computational R&D · Crestmore Materials

"What sets Qchemvyx apart is the transition state search quality. Not a heuristic approximation — actual NEB-driven saddle point location."

Dr. Farrukh Karimov Director of Process Chemistry · Velantis Chemical

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