Company lists · Data refreshed August 2026
Top 19 Ab initio simulation software based in the United States
RevenueBase identified 42 ab initio simulation software headquartered in the United States as of August 2026 and tracks 769 professional contacts across them, including 412 with verified work emails and 203 with mobile numbers. New York is the largest hub.
This list covers ab initio simulation software headquartered in the United States, matched on what each company actually does as described in its own words. Ranked by team size, largest first. Every row shows the company's own description, how directly it supports the match, and when it was last checked. Data refreshed August 30, 2026.
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 19 largest ab initio simulation software based in the United States
Ranked by team size| # | Company | Contacts | |||
|---|---|---|---|---|---|
| 1 | 200 | ||||
“Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 2 | 148 | ||||
“D.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 3 | 122 | ||||
“OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 4 | 57 | ||||
“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.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 5 | 37 | ||||
“QC Ware is a quantum computing software company building enterprise solutions.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 6 | 28 | ||||
“BioSolveIT visualizes drug discovery.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 7 | 11 | ||||
“The mission of Conifer Point is to be the premier provider of web-based, drug design tools so that researchers can access rigorous molecular modeling in user friendly format.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 8 | 10 | ||||
“Bentley Systems Inc.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 9 | 9 | ||||
“We’ve created the gold standard software to predictively model molecular interactions.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 10 | 7 | ||||
“Mat3ra.com (formerly Exabyte.io) is a technology startup company based in San Francisco, California developing a novel way to design and discover advanced materials through…” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 11 | 5 | ||||
“Simulacra AI is transforming quantum chemistry by combining deep learning with first-principles quantum mechanics.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 12 | 4 | ||||
“VERACHEM LLC is a biotechnology company based out of P.O.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 13 | 4 | ||||
“SilcsBio provides software and services for unlocking the full potential of computer driven drug design.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 14 | 4 | ||||
“Illinois Rocstar LLC drives innovation in multiphysics modeling and simulation through custom software development as well as integration of external proven solutions.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 15 | 3 | ||||
“AI-accelerated quantum chemistry for rapid drug development.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 16 | 2 | ||||
“Physics Inverted Materials is commercializing machine learning methods to accelerate materials development.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 17 | 2 | ||||
“At Kimia Science, our mission is to provide tools that simplify complex research processes and meet the real-world needs of academics and industry professionals.” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 18 | 1 | ||||
“We are experts at understanding how molecular structure and composition determine the physical properties of chemicals and at how physical properties can be manipulated to design…” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
| 19 | 1 | ||||
“We develop the software package CANDO (computer aided nanotechnology design and optimization).” Source: company website · checked Aug 30, 2026Thanks. The Data Team will review it. | |||||
Showing 19 of 42 ab initio simulation software based in the United States
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Ab initio simulation software based in the United States at a glance
As of Aug 30, 2026Companies by employee count
How this list was built
Company categories are rarely black and white. RevenueBase reads each company's own description of its business to decide whether it belongs among ab initio simulation software, so some rows will be adjacent to the category rather than pure plays. The description and evidence rating on every row are there so you can check each match yourself.
- 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.
- What qualifies
- Companies headquartered in the United States whose own description of what they do matches “ab initio simulation software”. Matching reads each company's description, not its industry code or its name.
- What we exclude
- Companies whose own description does not clearly place them among ab initio simulation software, and records with no verified work email. Companies headquartered outside United States are excluded even when they keep an office there.
- Match quality
- In blind human judging of this matching method, 86% of matched companies were on target. Expect roughly 1 in 7 rows to be adjacent to the category rather than a pure play. Every row shows the company's own description and an evidence rating so you can judge each match yourself. Read the full methodology: how the lists are built, how the judging worked, and what the figure means.
- 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 listed company carries at least one verified work email, 412 across the full list. 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 August 30, 2026. Lists refresh periodically as the graph is re-checked.
- Corrections
- Wrong category, wrong headquarters, or a company that has closed? Use “Report an issue” on any row. Reports go to the RevenueBase Data Team and feed back into the company graph.
Frequently asked
How many ab initio simulation software are there based in the United States?
RevenueBase identified 42 ab initio simulation software headquartered in the United States as of August 2026, matched on each company's own description of what it does rather than its industry code.
What is the largest company on this list?
Chemaxon, headquartered in San Diego, tops this list with the largest team on record.
Which city has the most ab initio simulation software?
New York leads with 3 headquartered companies, followed by Irvine (2) and Walnut Creek (1).
How do I get contact information for these companies?
A free RevenueBase account lets you run this exact search and work the top results, verified emails and direct dials included. Upgrading unlocks all 412 verified decision-maker contacts tracked across these 42 companies.
How current is this list?
The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on August 30, 2026.
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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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