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.

How to read this list Match evidence on every row Refreshed Aug 30, 2026 86% judged on-target in blind review
42Companies
769Contacts tracked
412Verified emails
203Mobile numbers
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The 19 largest ab initio simulation software based in the United States

Ranked by team size
Top 19 of 42 ab initio simulation software based in the United States, ranked by team size, largest first. Data refreshed Aug 30, 2026. Evidence rates how directly each company's own description names ab initio simulation software: strong (names it), partial (names part of it), indirect (matched on its full profile rather than the summary shown). Click a count to unlock that company's people.
#CompanyHeadquartersEmployeesContacts
1
ChemaxonIndirect evidence
San Diego, CA, United States201-500200

“Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.”

Source: company website · checked Aug 30, 2026
2
D. E. Shaw ResearchIndirect evidence
New York, NY, United States51-200148

“D.”

Source: company website · checked Aug 30, 2026
3Boston, MA, United States51-200122

“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, 2026
4
Thermo-Calc SoftwarePartial evidence
Mcmurray, PA, United States11-5057

“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, 2026
5
QC Ware CorpPartial evidence
Palo Alto, CA, United States11-5037

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

Source: company website · checked Aug 30, 2026
6
BiosolveitIndirect evidence
Cambridge, MA, United States11-5028

“BioSolveIT visualizes drug discovery.”

Source: company website · checked Aug 30, 2026
7Doylestown, PA, United States1-1011

“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, 2026
8
ADINAIndirect evidence
Watertown, United States11-5010

“Bentley Systems Inc.”

Source: company website · checked Aug 30, 2026
9
Freecurve LabsPartial evidence
Berkeley, CA, United States11-509

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

Source: company website · checked Aug 30, 2026
10
mat3ra.comIndirect evidence
Walnut Creek, CA, United States11-507

“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, 2026
11
Simulacra Research INCIndirect evidence
Dover, DE, United States1-105

“Simulacra AI is transforming quantum chemistry by combining deep learning with first-principles quantum mechanics.”

Source: company website · checked Aug 30, 2026
12
Verachem LLCIndirect evidence
Germantown, MD, United States1-104

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

Source: company website · checked Aug 30, 2026
13
SilcsbioPartial evidence
Baltimore, MD, United States1-104

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

Source: company website · checked Aug 30, 2026
14
Illinois RocstarStrong evidence
Champaign, IL, United States11-504

“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, 2026
15
Lavo Life SciencesIndirect evidence
San Francisco, CA, United States1-103

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

Source: company website · checked Aug 30, 2026
16Pittsburgh, PA, United States1-102

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

Source: company website · checked Aug 30, 2026
17
Kimia ScienceIndirect evidence
Raleigh, NC, United States1-102

“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, 2026
18Bedford, NH, United States1-101

“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, 2026
19
Thirdlaw Technologies LLCPartial evidence
Blue Bell, PA, United States1-101

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

Source: company website · checked Aug 30, 2026

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, 2026
1-10Median size (employees)
New YorkLargest hub · 3 HQs
203Contacts with mobile numbers
Aug 30, 2026Data refreshed

Companies by employee count

1-10
25
11-50
14
51-200
2
201-500
1

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.