Company lists · Data refreshed September 2026

Top 16 Ab initio simulation software based in the United States

RevenueBase identified 39 ab initio simulation software headquartered in the United States as of September 2026 and tracks 366 professional contacts across them, including 160 with verified work emails. 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, its RevenueBase Smart Search rating, and when it was last checked. Data refreshed September 14, 2026.

Published by RevenueBase, a B2B data infrastructure company. This list was built with RevenueBase Smart Search, 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.

How to read this list HQ checked on every row RevenueBase Smart Search rating on every row Refreshed Sep 14, 2026 86% judged on-target in blind review
39Companies
366Contacts tracked
160Verified emails
Explore this list → Free signup · no credit card · 500 free credits

The 16 largest ab initio simulation software based in the United States

Ranked by team size
Top 16 of 39 ab initio simulation software based in the United States, ranked by team size, largest first. Data refreshed Sep 14, 2026. RevenueBase Smart Search rates how each company's information relates to ab initio simulation software: strong evidence (its own description names it), partial (names part of it), indirect (matched on the rest of its profile rather than the description shown). Click a contact count to view that company's people.
#CompanyRevenueBase Smart SearchHeadquartersEmployeesContacts
1Partial evidenceSanta Fe, NM, United StatesHQ checked Sep 14, 202651-200121 contacts →

Partial evidence

“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: RevenueBase Database · checked Sep 14, 2026
2Partial evidencePalo Alto, CA, United StatesHQ checked Sep 14, 202611-5038 contacts →

Partial evidence

“QC Ware is a quantum computing software company building enterprise solutions.”

Source: RevenueBase Database · checked Sep 14, 2026
3Partial evidenceBoston, MA, United StatesHQ checked Sep 14, 202611-5022 contacts →

Partial evidence

“QSimulate is reshaping the Future of Computational Drug Discovery by providing revolutionary quantum-powered simulation solutions that reduce R&D timelines and increase the…”

Source: RevenueBase Database · checked Sep 14, 2026
4Partial evidenceBoulder, CO, United StatesHQ checked Sep 14, 202611-5015 contacts →

Partial evidence

“Tech-X Corporation specializes in high-performance computational software.”

Source: RevenueBase Database · checked Sep 14, 2026
5Indirect evidenceDoylestown, PA, United StatesHQ checked Sep 14, 20261-1011 contacts →

Indirect evidence

“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: RevenueBase Database · checked Sep 14, 2026
6Indirect evidenceWatertown, MA, United StatesHQ checked Sep 14, 202611-5011 contacts →

Indirect evidence

“Bentley Systems Inc.”

Source: RevenueBase Database · checked Sep 14, 2026
7Partial evidenceBerkeley, CA, United StatesHQ checked Sep 14, 202611-509 contacts →

Partial evidence

“We’ve created the gold standard software to predictively model molecular interactions.”

Source: RevenueBase Database · checked Sep 14, 2026
8Indirect evidenceWalnut Creek, CA, United StatesHQ checked Sep 14, 202611-507 contacts →

Indirect evidence

“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: RevenueBase Database · checked Sep 14, 2026
9Indirect evidenceGermantown, MD, United StatesHQ checked Sep 14, 20261-104 contacts →

Indirect evidence

“VERACHEM LLC is a biotechnology company based out of P.O.”

Source: RevenueBase Database · checked Sep 14, 2026
10Partial evidenceBaltimore, MD, United StatesHQ checked Sep 14, 20261-104 contacts →

Partial evidence

“SilcsBio provides software and services for unlocking the full potential of computer driven drug design.”

Source: RevenueBase Database · checked Sep 14, 2026
11Strong evidenceChampaign, IL, United StatesHQ checked Sep 14, 202611-504 contacts →

Strong evidence

“Illinois Rocstar LLC drives innovation in multiphysics modeling and simulation through custom software development as well as integration of external proven solutions.”

Source: RevenueBase Database · checked Sep 14, 2026
12Strong evidenceNew York, United StatesHQ checked Sep 14, 202611-504 contacts →

Strong evidence

“BosonQ Psi is a software venture that leverages the power of Quantum computing to perform simulations.”

Source: RevenueBase Database · checked Sep 14, 2026
13Indirect evidenceSan Francisco, CA, United StatesHQ checked Sep 14, 20261-103 contacts →

Indirect evidence

“AI-accelerated quantum chemistry for rapid drug development.”

Source: RevenueBase Database · checked Sep 14, 2026
14Indirect evidencePittsburgh, PA, United StatesHQ checked Sep 14, 20261-102 contacts →

Indirect evidence

“Physics Inverted Materials is commercializing machine learning methods to accelerate materials development.”

Source: RevenueBase Database · checked Sep 14, 2026
15Indirect evidenceRaleigh, NC, United StatesHQ checked Sep 14, 20261-102 contacts →

Indirect evidence

“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: RevenueBase Database · checked Sep 14, 2026
16Partial evidenceBlue Bell, PA, United StatesHQ checked Sep 14, 20261-101 contacts →

Partial evidence

“We develop the software package CANDO (computer aided nanotechnology design and optimization).”

Source: RevenueBase Database · checked Sep 14, 2026

Showing 16 of 39 ab initio simulation software based in the United States

See the full list, filter by size, metro and specialty, and get verified emails and direct dials for all 160 reachable decision-makers.

Free signup · no credit card

View the full list →

Ab initio simulation software based in the United States at a glance

As of Sep 14, 2026
43.7%Verified-email coverage
9.4Average contacts per company
1-10Median size (employees)
7.7%Largest-city concentration · New York
Sep 14, 2026Page data refreshed

Companies by employee count

1-10
24
11-50
14
51-200
1

Email recency for this list is measured worldwide rather than for United States, so it is reported there. Company counts and contact totals on this page are exact for United States, over 39 companies.

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 RevenueBase Smart Search 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 Smart Search, 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.
RevenueBase Smart Search
RevenueBase Smart Search is how this list is assembled and how each row is rated. RevenueBase's data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to a category defined in a user's own words. Each row is rated strong evidence (its own description names ab initio simulation software), partial evidence (it names part of the category) or indirect evidence (the description shown names none of it and the match rests on the rest of the company's profile). The description supporting each rating is quoted on the row.
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 its RevenueBase Smart Search 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, 160 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 September 14, 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

What is RevenueBase Smart Search?

RevenueBase Smart Search is how RevenueBase decides which companies belong on this list and how strongly each one fits. Its data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to the category the list is about. Each row is rated strong evidence when the company's own description names ab initio simulation software, partial evidence when it names part of the category, and indirect evidence when the description shown names none of it and the match rests on the rest of the company's profile.

How many ab initio simulation software are there based in the United States?

RevenueBase identified 39 ab initio simulation software headquartered in the United States as of September 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?

Openeye, Cadence Molecular Sciences, headquartered in Santa Fe, 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 Baltimore (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 160 verified decision-maker contacts tracked across these 39 companies.

How current is this list?

The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on September 14, 2026.

Ready to reach these companies? Verified emails and direct dials for all 39 ab initio simulation software based in the United States. Start with a free account, no credit card.

Download this list →

Related lists

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 Smart Search, 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.