Best Chemical Software for Windows - Page 2
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Compare the Top Chemical Software for Windows as of June 2026 - Page 2
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1
InQuanto
Quantinuum
Quantum computing offers a path forward to rapid and cost-effective development of new molecules and materials. InQuanto, a state-of-the-art quantum computational chemistry platform, represents a critical step toward this goal. Quantum chemistry aims to accurately describe and predict the fundamental properties of matter and hence is a powerful tool in the design and development of new molecules and materials. However, molecules and materials of industrial relevance are complex and not easy to accurately simulate. Today’s capabilities force a trade to either use highly accurate methods on the smallest-sized systems or use approximating techniques. InQuanto’s modular workflow enables both computational chemists and quantum algorithm developers to easily mix and match the latest quantum algorithms with advanced subroutines and error mitigation techniques to get the best out of today’s quantum platforms. -
2
BIOVIA TURBOMOLE
Dassault Systèmes
BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now maintained by TURBOMOLE GmbH, it offers a comprehensive suite of computational methods, including density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter methods. It excels in delivering accurate predictions for chemical reactions, spectroscopy, and optical device simulations, with features like reaction path optimizations, transition state searches, and solvation effects modeled using COSMO-RS. Spectroscopic capabilities encompass IR, Raman, VCD, UV-Vis, and vibronic spectra, while optical property simulations benefit from advanced spin-orbit coupling methods and relativistic all-electron calculations. -
3
BIOVIA COSMO-RS
Dassault Systèmes
BIOVIA COSMO-RS is a comprehensive toolbox for modeling and predicting fluid phase properties, enabling chemical engineers, chemists, formulation engineers, and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus accelerating innovation and reducing costs. COSMO-RS simulations are based on a sound scientific theory, which ensures robust and reliable predictions over the whole range of chemistry in the liquid state. The first-principle approach allows for predictions of new, not yet synthesized compounds, reaching beyond the known chemical space. BIOVIA’s COSMO team consists of the original inventors of COSMO-RS, assuring timely support and prime expertise to help solve even the most challenging problems in solution thermodynamics. Key benefits include a robust scientific foundation combining quantum chemistry and thermodynamics to ensure accuracy and reliability. -
4
InfoChem
DeepMatter
As part of the DeepMatter Group we continue to supply our platforms for Synthesis & Reaction Prediction, Information Extraction and Cheminformatics as well as DigitalGlassware®, the innovative cloud-based digital chemistry platform from DeepMatter™, that brings recordability, reproducibility and shareability to your lab at every stage of the discovery process, from planning your reaction to analyzing the outcome. We continue to work side-by-side with our clients and users developing cutting-edge software solutions to boost chemical research and inspire scientific workflows. DeepMatter has a differentiated portfolio of products that accelerate and optimize the hypothesis, design, and synthesis process. These products enable new compounds such as pharmaceuticals, agrichemicals, and performance chemicals to get to market faster.DigitalGlassware transforms your chemistry into code to improve your productivity in your laboratory. -
5
Khimera
Kintech Laboratory
Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved in kinetic model development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy, and microelectronics areas. Khimera ideally fits the needs of multi-scale modeling providing the link between fundamental molecular properties of individual molecules and mesoscale ensemble-averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from the user side. -
6
LabSoft LIMS
Computing Solutions
Since 1989 Computing Solutions, Inc. (CSI) has been providing LabSoft LIMS exclusively to the Chemical, Manufacturing, Food & Beverage, Energy, Agriculture, and Petrochemical industries. Along with the industry focus, LabSoft LIMS software is a full featured, highly configurable laboratory information management system (LIMS) that boasts built-in tools and the ability to collaborate with other digitized business systems (e.g. OSIsoft’s PI, Microsoft Dynamics AX). LabSoft LIMS' comprehensive feature set empowers you to build an integrated solution that fully exploits your laboratory data yielding higher quality and reduced costs. In addition to providing all the standard features of a laboratory information management system, LabSoft LIMS is distinguished in its configuration capability. LabSoft LIMS recognizes the need to provide unique sampling types and processes. With LabSoft LIMS, QC, in-process, lot/batch, tanks, finishing samples, etc. -
7
Infor CloudSuite ERP
Infor
Infor is a global provider of industry-specific solutions that serve businesses of all sizes. Infor uses the latest technologies and automation on one connected platform to deliver simple, modern user experiences and hyper-productive workflows. Infor CloudSuite ERPs include industry-leading functionality for industries such as distribution, fashion , food and beverage, healthcare, and industrial manufacturing. The Infor CloudSuite solutions are designed with pre-built workflows based on industry best practices to maximize productivity, while reducing customization and derisking and simplifying deployments. Infor CloudSuites ERPs are cloud-native, built on the Infor OS platform and securely hosted on AWS. This proven foundation for innovation and intelligence uses advanced technologies (AI, RPA), insights, automation, and application development to bring together data and processes that enhance decision making and productivity, while allowing organizations to easily scale. -
8
SpheraCloud
Sphera
Empower your business with actionable and measurable results and gain a comprehensive view of ESG performance and risk in real time. For generations, companies found it near-impossible to generate a holistic view of their risk profiles. Today, they have SpheraCloud®, an integrated ESG performance and risk management software platform. SpheraCloud is a key part of Sphera’s approach to addressing safety and sustainability issues before they even occur. It allows users to not only get the right information to the right people at the right time, but also empowers them to make better business decisions with its predictive and prescriptive capabilities. Many companies struggle to connect disparate data throughout their organizations and their value chains, and to communicate that risk efficiently and effectively. It’s hard to complete such an enormous task—without SpheraCloud. The innovative SaaS platform empowers your company to gain a comprehensive view of ESG performance and risk. -
9
CADSIM Plus
Aurel Systems
CADSIM Plus is a chemical process simulation software that combines a first-principles dynamic simulator with a full-featured Computer Assisted Drawing (CAD) front-end in one package. It performs precise heat and material balances for any chemical process and can develop complex dynamic simulations with control logic and batch operations. The software includes a comprehensive set of generic process modules and offers optional module libraries for various applications. CADSIM Plus supports any level of drawing complexity, from simple block diagrams to detailed engineering drawings, and allows exporting drawings to AutoCAD and other standard CAD programs. Its 'electronic flowsheet' runtime simulation mode interface enables interactive and animated simulation tools, where users can change conditions while the simulated process is running. Applications of CADSIM Plus include process design, troubleshooting, prediction of future process conditions, and solutions to dynamic control. -
10
Proscient
Petrotechnics
Petrotechnics’ Proscient delivers a cutting-edge approach to achieving the practical benefits of digitalisation, Industry 4.0 and the IIoT. The software platform provides the first integrated view of the operational reality, delivering petroleum industry operators a radically different, far more effective way to visualise and manage activity and risk. Proscient brings together disparate technologies and information from across the organisation – translating and aggregating it in a way that simplifies and automates complex planning, operations, maintenance, engineering and HSE processes. By looking at three simple screens, everyone from the boardroom to frontline operations can consistently see and manage risk and activity – given them insights to make better business decisions. They can manage risk, costs and productivity like never before with real-time access to see what’s happening, where it’s happening, and what’s driving operational risk. -
11
Torx
Cresset Group
Make better design decisions and track compound synthesis from start to finish with ease. Torx is a visual, chemistry aware, web-based platform that inspires discovery chemistry teams to work together and deliver faster. Dedicated stand-alone modules for Design, Make, Test and Analyze that work in synergy to deliver a complete discovery cycle platform. Design molecules faster, capture and share knowledge, and manage resources with ease. Collaborative team working and information delivery for all roles in the DMTA cycle. However you refer to it, 'Design-Make-Test-Analyze' or 'Design-Synthesize-Test-Analyze', all small molecule chemistry teams go through a common process: design molecules, make or synthesize compounds, then test and analyze the results before the next iteration; it’s the mantra of chemistry teams all over the world. -
12
Tox Suite
ACD/Labs
Calculate drug toxicity and safety endpoints to reduce attrition rates of molecular entities that are unlikely to succeed to nomination as a drug candidate, direct new compound synthesis, and focus animal testing requirements. -
13
Structure Elucidator
ACD/Labs
Elucidate complex structures from experimental data with the help of expert algorithms. -
14
Spectrus Processor
ACD/Labs
Multi-technique, vendor-neutral analytical data processing. Analyze and report NMR, LC/MS, GC/MS, HPLC, IR, Raman, DSC, TGA data, and more in one common interface. Extract results quickly and efficiently with built-in tools to assist with processing and interpretation. Search in-house or commercial spectral libraries. Available as a desktop or browser-based application. -
15
Spectrus JS
ACD/Labs
Process and analyze NMR and xC/UV/MS data from any web browser on Mac and Windows. Access a complete set of intuitive processing tools when and where it's convenient for you. -
16
PhysChem Suite
ACD/Labs
Calculate physicochemical properties such as aqueous solubility, boiling point, logD, logP, pKa, Sigma, and other molecular descriptors for organic compounds, from chemical structure. -
17
NMR Workbook Suite
ACD/Labs
Process, analyze and assemble all your 1D and 2D NMR data. ACD/NMR Workbook Suite is a comprehensive NMR software application. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats. Process and analyze NMR data easily with synchronized peak picking and assignment across datasets. Reliably verify chemical structures. Quantify and analyze mixtures. Create comprehensive reports and publication-ready data. Share, manage, and store live NMR spectra linked with structures. -
18
NMR Predictors
ACD/Labs
Predict 1D and 2D NMR spectra from structures. From experimental design to data interpretation, NMR predictors can significantly speed up your workflow. Use this software to: - Predict a complete set of 1D and 2D NMR spectra, for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure - Calculate chemical shifts and coupling constants in seconds - Train the algorithms with in-house data to improve accuracy for novel chemical space -
19
ACD/Name
ACD/Labs
Generate chemical names for structures and produce structures from names according to IUPAC rules. Easily handles challenging areas of nomenclature, and translates chemical names into over 20 languages. -
20
MS Workbook Suite
ACD/Labs
One software for all your mass spectral data analysis and management. Quickly detect, distinguish, identify, and characterize components. ACD/MS Workbook Suite is an all-in-one package for MS data handling. Process MS, LC/MS, and GC/MS data acquired with instruments from any major vendor. Auto-annotate peaks and associate them with compound structures. Identify unknowns by deconvoluting spectra and searching databases for spectral matches. Create easily shareable and searchable spectral databases. -
21
MS Structure ID
ACD/Labs
Characterize samples and identify unknown components. One software solution for identifying compounds, processing data, and sharing your knowledge. -
22
MS Fragmenter
ACD/Labs
Rules-based fragment prediction for mass spectrometry. Have more confidence in your compound IDs, learn about fragmentation mechanisms, and publish your results easily. -
23
Method Selection Suite
ACD/Labs
Develop chromatographic methods faster, optimize key separation parameters, define better starting points, and make every experiment count. A prediction and optimization software for LC and GC method development using QbD principles. -
24
MetaSense
ACD/Labs
Comprehensive metabolite identification software, with a single interface for prediction, data analysis, and knowledge dashboards to make data-driven decisions easier. -
25
ChemSketch
ACD/Labs
Comprehensive molecular structure drawing and naming. Draw chemical structures and communicate your science. -
26
ChemAnalytical Workbook
ACD/Labs
Store & Share Live Analytical Data from Any Technique and Data Format. ACD/ChemAnalytical Workbook helps you centralize your analytical data. Manage data from different techniques and formats, all in one application. Create a database of analytical data—LC/MS, GC/MS, 1D & 2D NMR, UV, IR, and more. Import, process, and interpret analytical data from all major instrument vendor formats. Connect structure(s) and interpretation information with spectra and chromatograms. Search the database using a variety of spectral, structural, textual, and numerical criteria. Report all sample characterization results from one software interface. -
27
AutoChrom
ACD/Labs
Method development software for the chromatography expert. AutoChrom helps experts develop chromatographic separations using QbD principles. It uses a workflow-based structure to streamline and track a project. -
28
ChemOne
YASH Technologies
Chemical companies are witnessing transformational shifts in their business landscape with margin pressures, changes in how their customers want to use and pay for their products, and the need for strategic agility to shrink cycle/lead times in response to market dynamics. In the Chemical industry, only frictionless processes, 100% plant availability, and maximum reliability can ensure competitiveness. As a leading SAP Partner, YASH’s SAP Centre of Excellence leverages technology and flexible business models to drive innovation and value throughout your chemical enterprise. Optimize the entire process from procurement, manufacturing to sales, distribution and financial accounting. Provides access to a seamless and safe transaction procedure. Pre-built apps and build custom reports that comply with statutory and regulatory norms. Monitor formulae in real-time to account for input variability and reduce control cost.
