Company lists · Data refreshed October 2026
Top 25 Ab initio simulation software worldwide
RevenueBase identified 246 company matches for ab initio simulation software worldwide as of October 2026 and tracks 3,626 professional contacts across them, including 1,933 with verified work emails. The United States is the largest market and Barcelona the largest hub.
This list covers company matches for ab initio simulation software worldwide, found by RevenueBase SmartSearch using the meaning of business descriptions in its company graph at Exact. Ranked by professionals tracked, largest first. Rows show recorded descriptions where available, Exact search membership and the snapshot date. Data refreshed October 1, 2026. Country and city lists for ab initio simulation software follow the table.
Published by RevenueBase, a B2B data infrastructure company. This list was built with RevenueBase SmartSearch, the natural-language company search RevenueBase customers use to build their own targeted lists and unlock verified emails and direct dials at the companies on them. How these lists are built and judged.
The 25 largest ab initio simulation software worldwide
Ranked by team size| # | Company | Contacts | |||
|---|---|---|---|---|---|
| 1 | 957 contacts → | ||||
Exact match “Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 2 | 405 contacts → | ||||
Exact match “Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 3 | 183 contacts → | ||||
Exact match “Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 4 | 149 contacts → | ||||
Exact match “D.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 5 | 121 contacts → | ||||
Exact match “OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 6 | 87 contacts → | ||||
Exact match “Cresset® is revolutionizing molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 7 | 63 contacts → | ||||
Exact match “CCG (Chemical Computing Group) is a leading supplier of software solutions for life sciences.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 8 | 57 contacts → | ||||
Exact match “For more than 30 years, Thermo-Calc Software has been at the forefront of developing software and databases used to predict and understand materials properties.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 9 | 53 contacts → | ||||
Exact match “Optibrium provides elegant software solutions for small molecule design, optimisation and data analysis.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 10 | 52 contacts → | ||||
Exact match “Founded in 2018, QunaSys is the world's leading developer of innovative algorithms in chemistry, focused on accelerating the development of quantum technology applicability.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 11 | 44 contacts → | ||||
Exact match “Fast, scalable, and flexible multiphysics simulation software Get the full benefits of cloud computing with a comprehensive multiphysics simulation solution in your browser Read…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 12 | 40 contacts → | ||||
Exact match “Nostrum Biodiscovery is a spin-off from the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB), two of the most recognized Spanish…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 13 | 38 contacts → | ||||
Exact match “QC Ware is a quantum computing software company building enterprise solutions.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 14 | 28 contacts → | ||||
Exact match “BioSolveIT visualizes drug discovery.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 15 | 27 contacts → | ||||
Exact match “SCM scientists are passionate to make computational chemistry work for you.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 16 | 24 contacts → | ||||
Exact match “BEIT builds the computational chemistry engine underneath the AI drug‑discovery era - quantum‑ready, not quantum‑dependent - to help move from pharma pilots to hospital‑grade…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 17 | 23 contacts → | ||||
Exact match “FACCTs is a spin-off of the Max Planck Society.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 18 | 21 contacts → | ||||
Exact match “Established in 1984, INTEGRATED Engineering Software is a leading developer of hybrid simulation tools for electromagnetic, thermal and structural design analysis.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 19 | 20 contacts → | ||||
Exact match “Nanoacademic Technologies develops and commercialize licenses of advanced atomistic simulation tools to predict the properties of next generation materials and electronic devices.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 20 | 20 contacts → | ||||
Exact match “Quantum-Mechanics and Machine Learning Drug Discovery.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 21 | 18 contacts → | ||||
Exact match “The QuantumATK team at Synopsys develops the QuantumATK simulation tool for fast and reliable atomic-scale modeling of nanostructure.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 22 | 18 contacts → | ||||
Exact match “Nextmol advances chemical innovation through rigorous computational chemistry.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 23 | 17 contacts → | ||||
Exact match “HTuO Biosciences is a deep tech company, working at the interface of chemistry, physics and computer programming, to develop an advanced molecular simulation capable of accurately…” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 24 | 17 contacts → | ||||
Exact match “Our mission is to provide tools that help metallurgists, materials scientists, and process engineers navigate the complexity of chemical space using thermochemistry as a map.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
| 25 | 15 contacts → | ||||
Exact match “Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded in the RevenueBase company graph · Oct 1, 2026 · View company records in RevenueBase | |||||
RevenueBase SmartSearch
Describe a niche business in your own words. RevenueBase SmartSearch compares the meaning of your description with company business descriptions compiled in the RevenueBase company graph. Exact, Similar, Related and Broad control how closely companies must fit.
This list uses Exact for “ab initio simulation software”. Each Exact match badge shows membership in that saved search; it is not an individual similarity score or a service-quality rating. Recorded descriptions are shown where available.
Showing 25 of 246 ab initio simulation software worldwide
See the full list, filter by size, metro and specialty, and access 1,933 tracked professional contacts with verified work emails. Direct dials are available where recorded.
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Ab initio simulation software worldwide at a glance
As of Oct 1, 2026Companies by employee count
Email recency is reported on each country list linked below.
How this list was built
The recorded descriptions help you assess these company matches. Check a company’s website for its current services and locations.
- Source
- The RevenueBase company graph: 60 million companies and 398.9 million professional contacts resolved from primary sources, queried with RevenueBase SmartSearch, the natural-language company search available to every RevenueBase user.
- Coverage
- Every country. Country and city lists for ab initio simulation software are linked below.
- What qualifies
- Company records worldwide whose business descriptions match “ab initio simulation software” by meaning at the Exact setting. Descriptions are compiled in the RevenueBase company graph from public websites, profiles and company information where available; they are not guaranteed quotations from the company's website.
- RevenueBase SmartSearch
- Describe a niche company in your own words to find businesses by meaning. Exact, Similar, Related and Broad control the breadth of RevenueBase SmartSearch. This saved list uses Exact. Each row's Exact match badge shows inclusion in that search, not an individual score or a service-quality judgment.
- Public preview
- The public preview omits records without a verified work email. Dataset totals and geographic summaries describe the full matched records before these preview filters.
- Match quality
- RevenueBase's August 25, 2026 study assessed 4,198 description/company pairs across matching settings. The publisher reports 86% good or better at Exact. This evaluates the method across queries; it does not audit this individual list. Recorded company descriptions, where available, help you judge each match yourself. Read the full methodology: how the lists are built and what the study measures.
- Ranking
- Team size, largest first: companies are ordered by the number of professionals RevenueBase tracks at each one. Employee ranges shown are reported bands, for context.
- Verification
- Every displayed company carries at least one verified work email. RevenueBase tracks 1,933 professional contacts with verified work emails across the full matched dataset. Contacts re-verify on a rolling cadence, and each contact's own verification date is shown inside RevenueBase.
- Refresh
- This page's figures were pulled from the company graph on October 1, 2026. Lists refresh periodically as the graph is re-checked.
- Record context
- Company records and descriptions can change. Check the company's website for its current services and locations.
Ab initio simulation software by location
1 lists · largest firstEvery Ab initio simulation software list RevenueBase publishes, by country and city. Counts are matching companies in each list as of its own refresh date.
Countries
Frequently asked
What is RevenueBase SmartSearch?
RevenueBase SmartSearch finds niche companies by the meaning of their business descriptions in the RevenueBase company graph. Exact, Similar, Related and Broad control how closely companies must fit your description. This list uses Exact for “ab initio simulation software”; each Exact match badge shows search membership, not an individual similarity or quality score.
How many ab initio simulation software are there worldwide?
RevenueBase identified 246 company matches for ab initio simulation software worldwide as of October 2026, using the meaning of business descriptions at Exact. This is the recorded matched set in the RevenueBase company graph.
What is the largest company on this list?
Schrödinger tops the displayed preview by professional contacts tracked in RevenueBase. Recorded headquarters appear in the company rows.
Which country has the most ab initio simulation software?
The United States leads with 47 companies. Every ab initio simulation software list by country and city is linked on this page.
Which city has the most ab initio simulation software?
Barcelona leads with 5 company records, followed by Cambridge (5) and Berlin (4).
How do I get contact information for these companies?
A free RevenueBase account lets you run this exact search and work limited free results with 500 credits to start. Upgrading provides access to the 1,933 professional contacts with verified work emails tracked across these 246 companies; direct dials are available where recorded.
How current is this list?
The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on October 1, 2026.
Ready to reach these companies? Verified emails and direct dials for all 246 ab initio simulation software worldwide. Start with a free account, no credit card.
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About this data
RevenueBase is a B2B data infrastructure company. Its company graph covers 60 million companies and 398.9 million professional contacts, with emails verified on a rolling cadence rather than scraped once and left to decay. These company lists are generated directly from that graph with RevenueBase SmartSearch, the same natural-language company search every RevenueBase user has: describe a market in plain words, get the companies that match, and add verified emails and direct dials for the people at them. It is the same data that powers RevenueBase's B2B data products, and a free account includes 500 credits to start. How these lists are built and judged.
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Company intelligence · public preview
Top 25 ab initio simulation software worldwide
Find companies in any niche.
Describe the businesses you want in your own words. RevenueBase SmartSearch matches company descriptions by meaning.
RevenueBase records 246 matching company records for ab initio simulation software worldwide, with 3,626 tracked contacts and 1,933 verified work emails.
This public preview shows 25 selected records ordered by tracked contacts. RevenueBase SmartSearch finds company descriptions that match by meaning at Exact. Snapshot: October 1, 2026.
RevenueBase compiles business descriptions for niche-company discovery; each row shows a recorded excerpt where available. Adapt this search to find the companies and contacts you want.
Top 25 ab initio simulation software worldwide
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
| # | Company | Headquarters on record | Reported employees | RevenueBase SmartSearch | Tracked contacts |
|---|---|---|---|---|---|
| 1 |  Schrödingerschrodinger.comHQ: New York, NY, United StatesReported employees: 501-1,000 | New York, NY, United States | 501-1,000 | Exact match | 957 contacts → |
“Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 2 |  Dotmaticsdotmatics.comHQ: Boston, MA, United StatesReported employees: 501-1,000 | Boston, MA, United States | 501-1,000 | Exact match | 405 contacts → |
“Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 3 |  Chemaxonchemaxon.comHQ: Budapest, HungaryReported employees: 201-500 | Budapest, Hungary | 201-500 | Exact match | 183 contacts → |
“Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 4 |  D. E. Shaw Researchdeshawresearch.comHQ: New York, NY, United StatesReported employees: 51-200 | New York, NY, United States | 51-200 | Exact match | 149 contacts → |
“D.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 5 |  Openeye, Cadence Molecular Scienceseyesopen.comHQ: Santa Fe, NM, United StatesReported employees: 51-200 | Santa Fe, NM, United States | 51-200 | Exact match | 121 contacts → |
“OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 6 |  Cressetcresset-group.comHQ: Cambridge, United KingdomReported employees: 51-200 | Cambridge, United Kingdom | 51-200 | Exact match | 87 contacts → |
“Cresset® is revolutionizing molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 7 |  Chemical Computing Groupchemcomp.comHQ: Montreal, QC, CanadaReported employees: 51-200 | Montreal, QC, Canada | 51-200 | Exact match | 63 contacts → |
“CCG (Chemical Computing Group) is a leading supplier of software solutions for life sciences.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 8 |  Thermo-Calc Softwarethermocalc.comHQ: Solna, SwedenReported employees: 11-50 | Solna, Sweden | 11-50 | Exact match | 57 contacts → |
“For more than 30 years, Thermo-Calc Software has been at the forefront of developing software and databases used to predict and understand materials properties.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 9 |  Optibriumoptibrium.comHQ: Cambridge, United KingdomReported employees: 51-200 | Cambridge, United Kingdom | 51-200 | Exact match | 53 contacts → |
“Optibrium provides elegant software solutions for small molecule design, optimisation and data analysis.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 10 | Qunasysqunasys.com HQ: Bunkyo, JapanReported employees: 11-50 | Bunkyo, Japan | 11-50 | Exact match | 52 contacts → |
“Founded in 2018, QunaSys is the world's leading developer of innovative algorithms in chemistry, focused on accelerating the development of quantum technology applicability.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 11 | Quanscientquanscient.com HQ: Tampere, FinlandReported employees: 11-50 | Tampere, Finland | 11-50 | Exact match | 44 contacts → |
“Fast, scalable, and flexible multiphysics simulation software Get the full benefits of cloud computing with a comprehensive multiphysics simulation solution in your browser Read…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 12 |  Nostrum Biodiscoverynostrumbiodiscovery.comHQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 40 contacts → |
“Nostrum Biodiscovery is a spin-off from the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB), two of the most recognized Spanish…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 13 |  QC Ware Corpqcware.comHQ: Palo Alto, CA, United StatesReported employees: 11-50 | Palo Alto, CA, United States | 11-50 | Exact match | 38 contacts → |
“QC Ware is a quantum computing software company building enterprise solutions.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 14 |  Biosolveitbiosolveit.deHQ: Sankt Augustin, GermanyReported employees: 11-50 | Sankt Augustin, Germany | 11-50 | Exact match | 28 contacts → |
“BioSolveIT visualizes drug discovery.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 15 | HQ: Amsterdam, NetherlandsReported employees: 11-50 | Amsterdam, Netherlands | 11-50 | Exact match | 27 contacts → |
“SCM scientists are passionate to make computational chemistry work for you.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 16 | BEITbeit.tech HQ: Kraków, PolandReported employees: 11-50 | Kraków, Poland | 11-50 | Exact match | 24 contacts → |
“BEIT builds the computational chemistry engine underneath the AI drug‑discovery era - quantum‑ready, not quantum‑dependent - to help move from pharma pilots to hospital‑grade…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 17 |  Facctsfaccts.deHQ: Cologne, GermanyReported employees: 11-50 | Cologne, Germany | 11-50 | Exact match | 23 contacts → |
“FACCTs is a spin-off of the Max Planck Society.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 18 |  Integrated Engineering Softwareintegratedsoft.comHQ: Winnipeg, MB, CanadaReported employees: 11-50 | Winnipeg, MB, Canada | 11-50 | Exact match | 21 contacts → |
“Established in 1984, INTEGRATED Engineering Software is a leading developer of hybrid simulation tools for electromagnetic, thermal and structural design analysis.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 19 |  Nanoacademic Technologies INCnanoacademic.comHQ: Montreal, QC, CanadaReported employees: 11-50 | Montreal, QC, Canada | 11-50 | Exact match | 20 contacts → |
“Nanoacademic Technologies develops and commercialize licenses of advanced atomistic simulation tools to predict the properties of next generation materials and electronic devices.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 20 |  Pharmacelerapharmacelera.comHQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 20 contacts → |
“Quantum-Mechanics and Machine Learning Drug Discovery.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 21 |  Synopsys Quantumatksynopsys.comHQ: Copenhagen, DenmarkReported employees: 11-50 | Copenhagen, Denmark | 11-50 | Exact match | 18 contacts → |
“The QuantumATK team at Synopsys develops the QuantumATK simulation tool for fast and reliable atomic-scale modeling of nanostructure.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 22 |  Nextmolnextmol.comHQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 18 contacts → |
“Nextmol advances chemical innovation through rigorous computational chemistry.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 23 |  Htuo Bioscienceshtuobio.comHQ: Vancouver, BC, CanadaReported employees: 1-10 | Vancouver, BC, Canada | 1-10 | Exact match | 17 contacts → |
“HTuO Biosciences is a deep tech company, working at the interface of chemistry, physics and computer programming, to develop an advanced molecular simulation capable of accurately…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 24 |  Gtt-Technologiesgtt-technologies.deHQ: Kohlscheid, GermanyReported employees: 11-50 | Kohlscheid, Germany | 11-50 | Exact match | 17 contacts → |
“Our mission is to provide tools that help metallurgists, materials scientists, and process engineers navigate the complexity of chemical space using thermochemistry as a map.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 25 |  Pythia Labspythialabs.comHQ: Los Angeles, CA, United StatesReported employees: 1-10 | Los Angeles, CA, United States | 1-10 | Exact match | 15 contacts → |
“Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
Showing 25 of 246 company matches
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Ab initio simulation software: dataset insights
October 1, 2026These summaries describe recorded coverage in this saved dataset. This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Reported company sizes
246 records in the displayed employee bands.
0 matching records are outside the displayed bands or do not have a displayed size. Bars show shares of the displayed bands.
Email recency for this list is measured across the whole country list rather than for Worldwide, so it is reported there. Company counts and contact totals on this page are exact for Worldwide, over 246 companies.
How this company list was built
Describe a niche in your own words: companies installing commercial solar, or manufacturers of sustainable packaging. RevenueBase SmartSearch finds companies whose compiled business descriptions match by meaning. This list is one saved example to adapt.
Where the company descriptions come from
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
RevenueBase SmartSearch matching settings
- Exact
- Closest fits to the business described.
- Similar
- Similar businesses with a wider range of fits.
- Related
- Related businesses in and around the category.
- Broad
- A broader set of businesses connected to the description.
RevenueBase SmartSearch · Exact match identifies inclusion in this search's closest semantic matching setting. It is not a per-company confidence score, a literal keyword match, or a quality endorsement.
Selection, ordering and scope
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Recorded company descriptions support research; check company websites for current services. The selected preview is ordered by tracked contacts and is not a list of the best service providers.
Snapshot: October 1, 2026.
RevenueBase is a B2B data infrastructure company. Its September 3, 2026 published methodology describes a graph of 60 million companies and 398.9 million professional contacts; these platform figures differ from this page's totals. Published methodology ↗
Ab initio simulation software by location
1 lists · largest firstEvery Ab initio simulation software list RevenueBase publishes, by country and city. Counts are matching companies in each list as of its own refresh date.
Countries
Questions about this company list
What does Exact match mean for ab initio simulation software?
The separate RevenueBase SmartSearch column identifies inclusion at the closest semantic matching preset. It is not a literal keyword match, a per-company confidence score or a quality endorsement. Changing the search form opens a new search in RevenueBase; it does not reclassify these saved rows.
How many ab initio simulation software did RevenueBase find worldwide?
The saved snapshot records 246 matching company records, 3,626 tracked contacts and 1,933 verified emails. The public preview displays 25 selected records.
Where do the company descriptions come from?
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
How are the public companies ordered?
The selected public records are ordered by contacts tracked in RevenueBase, highest first. Contact coverage is a prospecting measure, not an assessment of the company's services or quality.
How can I get contact information?
Select a company's contact count to open its filtered contacts in RevenueBase. Free signup is required and includes 500 credits and limited free results. Verified emails, direct dials and mobile numbers depend on available coverage.
How current is this list?
Snapshot: October 1, 2026. Review each company's website for current services and locations. A recorded business description does not establish that every company offers every service named in the search.
What do headquarters and employee bands mean?
These are recorded company-level fields, rather than a map of every branch or a count of specialists. Missing headquarters or employee bands are labeled; older records may show a location separately from recorded headquarters.
Build your next target company list
Adapt this niche search and work with available contacts in RevenueBase.
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Cite this list
RevenueBase Data Team. Top 25 ab initio simulation software worldwide. Snapshot: October 1, 2026. https://revenuebase.ai/companies/browse/ab-initio-simulation-software.
This is a selected public preview of saved company records, rather than an independently verified census. Open the source page ↗
More company lists
Company intelligence · public preview
Top 25 ab initio simulation software worldwide
RevenueBase records 246 matching company records for ab initio simulation software worldwide, with 3,626 tracked contacts and 1,933 verified work emails.
This public preview shows 25 selected records ordered by tracked contacts. RevenueBase SmartSearch finds company descriptions that match by meaning at Exact. Snapshot: October 1, 2026.
RevenueBase compiles business descriptions for niche-company discovery; each row shows a recorded excerpt where available. Adapt this search to find the companies and contacts you want.
Top 25 ab initio simulation software worldwide
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
| # | Company | Headquarters on record | Reported employees | RevenueBase SmartSearch | Tracked contacts |
|---|---|---|---|---|---|
| 1 | Schrödingerschrodinger.com HQ: New York, NY, United StatesReported employees: 501-1,000 | New York, NY, United States | 501-1,000 | Exact match | 957 contacts → |
“Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 2 | Dotmaticsdotmatics.com HQ: Boston, MA, United StatesReported employees: 501-1,000 | Boston, MA, United States | 501-1,000 | Exact match | 405 contacts → |
“Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 3 | Chemaxonchemaxon.com HQ: Budapest, HungaryReported employees: 201-500 | Budapest, Hungary | 201-500 | Exact match | 183 contacts → |
“Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 4 | D. E. Shaw Researchdeshawresearch.com HQ: New York, NY, United StatesReported employees: 51-200 | New York, NY, United States | 51-200 | Exact match | 149 contacts → |
“D.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 5 | Openeye, Cadence Molecular Scienceseyesopen.com HQ: Santa Fe, NM, United StatesReported employees: 51-200 | Santa Fe, NM, United States | 51-200 | Exact match | 121 contacts → |
“OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 6 | Cressetcresset-group.com HQ: Cambridge, United KingdomReported employees: 51-200 | Cambridge, United Kingdom | 51-200 | Exact match | 87 contacts → |
“Cresset® is revolutionizing molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 7 | Chemical Computing Groupchemcomp.com HQ: Montreal, QC, CanadaReported employees: 51-200 | Montreal, QC, Canada | 51-200 | Exact match | 63 contacts → |
“CCG (Chemical Computing Group) is a leading supplier of software solutions for life sciences.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 8 | Thermo-Calc Softwarethermocalc.com HQ: Solna, SwedenReported employees: 11-50 | Solna, Sweden | 11-50 | Exact match | 57 contacts → |
“For more than 30 years, Thermo-Calc Software has been at the forefront of developing software and databases used to predict and understand materials properties.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 9 | Optibriumoptibrium.com HQ: Cambridge, United KingdomReported employees: 51-200 | Cambridge, United Kingdom | 51-200 | Exact match | 53 contacts → |
“Optibrium provides elegant software solutions for small molecule design, optimisation and data analysis.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 10 | Qunasysqunasys.com HQ: Bunkyo, JapanReported employees: 11-50 | Bunkyo, Japan | 11-50 | Exact match | 52 contacts → |
“Founded in 2018, QunaSys is the world's leading developer of innovative algorithms in chemistry, focused on accelerating the development of quantum technology applicability.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 11 | Quanscientquanscient.com HQ: Tampere, FinlandReported employees: 11-50 | Tampere, Finland | 11-50 | Exact match | 44 contacts → |
“Fast, scalable, and flexible multiphysics simulation software Get the full benefits of cloud computing with a comprehensive multiphysics simulation solution in your browser Read…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 12 | Nostrum Biodiscoverynostrumbiodiscovery.com HQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 40 contacts → |
“Nostrum Biodiscovery is a spin-off from the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB), two of the most recognized Spanish…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 13 | QC Ware Corpqcware.com HQ: Palo Alto, CA, United StatesReported employees: 11-50 | Palo Alto, CA, United States | 11-50 | Exact match | 38 contacts → |
“QC Ware is a quantum computing software company building enterprise solutions.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 14 | Biosolveitbiosolveit.de HQ: Sankt Augustin, GermanyReported employees: 11-50 | Sankt Augustin, Germany | 11-50 | Exact match | 28 contacts → |
“BioSolveIT visualizes drug discovery.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 15 | HQ: Amsterdam, NetherlandsReported employees: 11-50 | Amsterdam, Netherlands | 11-50 | Exact match | 27 contacts → |
“SCM scientists are passionate to make computational chemistry work for you.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 16 | BEITbeit.tech HQ: Kraków, PolandReported employees: 11-50 | Kraków, Poland | 11-50 | Exact match | 24 contacts → |
“BEIT builds the computational chemistry engine underneath the AI drug‑discovery era - quantum‑ready, not quantum‑dependent - to help move from pharma pilots to hospital‑grade…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 17 | Facctsfaccts.de HQ: Cologne, GermanyReported employees: 11-50 | Cologne, Germany | 11-50 | Exact match | 23 contacts → |
“FACCTs is a spin-off of the Max Planck Society.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 18 | Integrated Engineering Softwareintegratedsoft.com HQ: Winnipeg, MB, CanadaReported employees: 11-50 | Winnipeg, MB, Canada | 11-50 | Exact match | 21 contacts → |
“Established in 1984, INTEGRATED Engineering Software is a leading developer of hybrid simulation tools for electromagnetic, thermal and structural design analysis.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 19 | Nanoacademic Technologies INCnanoacademic.com HQ: Montreal, QC, CanadaReported employees: 11-50 | Montreal, QC, Canada | 11-50 | Exact match | 20 contacts → |
“Nanoacademic Technologies develops and commercialize licenses of advanced atomistic simulation tools to predict the properties of next generation materials and electronic devices.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 20 | Pharmacelerapharmacelera.com HQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 20 contacts → |
“Quantum-Mechanics and Machine Learning Drug Discovery.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 21 | Synopsys Quantumatksynopsys.com HQ: Copenhagen, DenmarkReported employees: 11-50 | Copenhagen, Denmark | 11-50 | Exact match | 18 contacts → |
“The QuantumATK team at Synopsys develops the QuantumATK simulation tool for fast and reliable atomic-scale modeling of nanostructure.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 22 | Nextmolnextmol.com HQ: Barcelona, SpainReported employees: 11-50 | Barcelona, Spain | 11-50 | Exact match | 18 contacts → |
“Nextmol advances chemical innovation through rigorous computational chemistry.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 23 | Htuo Bioscienceshtuobio.com HQ: Vancouver, BC, CanadaReported employees: 1-10 | Vancouver, BC, Canada | 1-10 | Exact match | 17 contacts → |
“HTuO Biosciences is a deep tech company, working at the interface of chemistry, physics and computer programming, to develop an advanced molecular simulation capable of accurately…” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 24 | Gtt-Technologiesgtt-technologies.de HQ: Kohlscheid, GermanyReported employees: 11-50 | Kohlscheid, Germany | 11-50 | Exact match | 17 contacts → |
“Our mission is to provide tools that help metallurgists, materials scientists, and process engineers navigate the complexity of chemical space using thermochemistry as a map.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 25 | Pythia Labspythialabs.com HQ: Los Angeles, CA, United StatesReported employees: 1-10 | Los Angeles, CA, United States | 1-10 | Exact match | 15 contacts → |
“Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded description excerpt · October 1, 2026Open company data in RevenueBase ↗Free signup required. | |||||
Showing 25 of 246 company matches
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Ab initio simulation software: dataset insights
October 1, 2026These summaries describe recorded coverage in this saved dataset. This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Reported company sizes
246 records in the displayed employee bands.
0 matching records are outside the displayed bands or do not have a displayed size. Bars show shares of the displayed bands.
Email recency for this list is measured across the whole country list rather than for Worldwide, so it is reported there. Company counts and contact totals on this page are exact for Worldwide, over 246 companies.
How this company list was built
Describe a niche in your own words: companies installing commercial solar, or manufacturers of sustainable packaging. RevenueBase SmartSearch finds companies whose compiled business descriptions match by meaning. This list is one saved example to adapt.
Where the company descriptions come from
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
RevenueBase SmartSearch matching settings
- Exact
- Closest fits to the business described.
- Similar
- Similar businesses with a wider range of fits.
- Related
- Related businesses in and around the category.
- Broad
- A broader set of businesses connected to the description.
RevenueBase SmartSearch · Exact match identifies inclusion in this search's closest semantic matching setting. It is not a per-company confidence score, a literal keyword match, or a quality endorsement.
Selection, ordering and scope
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Recorded company descriptions support research; check company websites for current services. The selected preview is ordered by tracked contacts and is not a list of the best service providers.
Snapshot: October 1, 2026.
RevenueBase is a B2B data infrastructure company. Its September 3, 2026 published methodology describes a graph of 60 million companies and 398.9 million professional contacts; these platform figures differ from this page's totals. Published methodology ↗
Ab initio simulation software by location
1 lists · largest firstEvery Ab initio simulation software list RevenueBase publishes, by country and city. Counts are matching companies in each list as of its own refresh date.
Countries
Questions about this company list
What does Exact match mean for ab initio simulation software?
The separate RevenueBase SmartSearch column identifies inclusion at the closest semantic matching preset. It is not a literal keyword match, a per-company confidence score or a quality endorsement. Changing the search form opens a new search in RevenueBase; it does not reclassify these saved rows.
How many ab initio simulation software did RevenueBase find worldwide?
The saved snapshot records 246 matching company records, 3,626 tracked contacts and 1,933 verified emails. The public preview displays 25 selected records.
Where do the company descriptions come from?
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
How are the public companies ordered?
The selected public records are ordered by contacts tracked in RevenueBase, highest first. Contact coverage is a prospecting measure, not an assessment of the company's services or quality.
How can I get contact information?
Select a company's contact count to open its filtered contacts in RevenueBase. Free signup is required and includes 500 credits and limited free results. Verified emails, direct dials and mobile numbers depend on available coverage.
How current is this list?
Snapshot: October 1, 2026. Review each company's website for current services and locations. A recorded business description does not establish that every company offers every service named in the search.
What do headquarters and employee bands mean?
These are recorded company-level fields, rather than a map of every branch or a count of specialists. Missing headquarters or employee bands are labeled; older records may show a location separately from recorded headquarters.
Build your next target company list
Adapt this niche search and work with available contacts in RevenueBase.
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Cite this list
RevenueBase Data Team. Top 25 ab initio simulation software worldwide. Snapshot: October 1, 2026. https://revenuebase.ai/companies/browse/ab-initio-simulation-software.
This is a selected public preview of saved company records, rather than an independently verified census. Open the source page ↗