🚀 TopIso3D v2026 — Download now for Windows, macOS and Linux
#
TopIso3D v2026 logo
TopIso3D v2026

Topological Analysis,
QTAIM Visualization,
and TOPOND Automation

TopIso3D v2026 is a powerful and user-friendly platform for the analysis and visualization of topological descriptors obtained from quantum-chemical calculations.

□
3D Visualization
Interactive isosurfaces
⌬
TOPOND Integration
TRHO, TLAP, ATBP
⚙
Automation
Campaigns & Reports
▣
Cross-Platform
Windows, Linux, macOS
Manual Windows Linux macOS
TopIso3D v2026 isosurface visualization
▤

About TopIso3D

Learn about the goals, features and capabilities of TopIso3D.

Learn more →
▱

Some Projects

Explore applications of TopIso3D in real research projects.

See projects →
●●

Team

Meet the developers and collaborators behind TopIso3D.

Meet the team →
✉

Contact Us

Get in touch for questions, suggestions or collaborations.

Send a message →

About TopIso3D

TopIso3D Viewer is a free software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and non-periodic systems. The software also automates the launching of topological analysis calculations through the Topond package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser.
#
TopIso3D was developed for the community of CRYSTAL and TOPOND users. The v2026 release extends the original Linux-based workflow toward a broader multiplatform environment, including Windows, Linux, and macOS versions. For its use, the optimized system wave-function file generated by CRYSTAL/TOPOND calculations is required. The official TopIso3D v2026 release files are now available for direct download through the GitHub release page.

Some projects

Selected TopIso3D example projects are available below. Click each project to display the calculation parameters and access the corresponding interactive map.
Urea Molecule›
 Electron density map

Optimization parameters

Functional: HSE06; Basis set: pob-TZVP-rev2 (all elements); TOLDEE: 10; TOLINTEG: 10 10 10 10 20; SHRINK: 8 8.

TopIso3D parameters

SURFRHOO; Slices: 100; Opacity: 0.1; Isosurfaces: 10; Min: 0.01 a.u.; Max: 0.5 a.u.

Urea Crystal›
 Electron density map

Optimization parameters

Functional: HSE06; Basis set: pob-TZVP-rev2 (all elements); TOLDEE: 10; TOLINTEG: 10 10 10 10 20; SHRINK: 8 8.

TopIso3D parameters

SURFRHOO; Slices: 100; Opacity: 0.1; Isosurfaces: 10; Min: 0.01 a.u.; Max: 0.5 a.u.

MgO›
 Laplacian map

Optimization parameters

Functional: B3LYP; Basis set: Mg_8-511G_harrison_1994, O_m-6-311G(d)_Heyd_2005; TOLDEE: 9; TOLINTEG: 7 7 7 7 9; TOLDEG: 0.003; TOLDEX: 0.012; SHRINK: 12 12.

TopIso3D parameters

SURFLAPP; Slices: 100; Opacity: 0.2; Isosurfaces: 7; Min: -0.5 a.u.; Max: 0.5 a.u.

Metallic Cu›
 Becke ELF map

Optimization parameters

Functional: PWGGA; Basis set: Cu_86-4111(41D)G_doll_2000; TOLDEE: default; TOLINTEG: default; TOLDEG: default; TOLDEX: default; SHRINK: 12 12.

TopIso3D parameters

SURFELFB; Slices: 100; Opacity: 0.1; Isosurfaces: 5; Min: 0 a.u.; Max: 0.2 a.u.

Li2O›
 Electron density map

Optimization parameters

Functional: B3LYP; Basis set: Li_5-11(1d)G_baranek_2013_LiNbO3, O_6-31d1_corno_2006; TOLDEE: default; TOLINTEG: default; TOLDEG: default; TOLDEX: default; SHRINK: 8 8.

TopIso3D parameters

SURFELFB; Slices: 100; Opacity: 0.1; Isosurfaces: 5; Min: 0 a.u.; Max: 0.1 a.u.

K4Nb6O17›
 Electron density map

Optimization parameters

Functional: B3LYP-D3; Basis set: O_8-411d11f_mahmoud_2013, K_SC_HAYWSC-31(1d)G_baranek_2013_KNbO3, Nb_SC_HAYWSC-31(31d)G_baranek_2013_KNbO3; TOLDEE: 10; TOLINTEG: 10 10 10 10 20; TOLDEG: 0.0001; TOLDEX: 0.0004; SHRINK: 4 4.

TopIso3D parameters

SURFELFB; Slices: 100; Opacity: 0.1; Isosurfaces: 2; Min: 0.010 a.u.; Max: 0.015 a.u.

We encourage users to submit projects so that we can share and publicize their work.

TopIso3D v2026 Team

TopIso3D v2026 was developed within the scientific collaboration between the Universidade Federal da Paraíba (Brazil) and the Università degli Studi di Torino (Italy). The roles below refer specifically to the v2026 release.

Principal Developer

Ary da Silva Maia

Departamento de Química, Universidade Federal da Paraíba (UFPB), Brazil

Scientific Collaboration

Silvia Maria Casassa

Dipartimento di Chimica, Università degli Studi di Torino (UNITO), Italy

Testing and Validation

Naiara Leticia Marana

Dipartimento di Chimica, Università degli Studi di Torino (UNITO), Italy

Anderson dos Reis Albuquerque

Instituto de Química, Universidade Federal do Rio Grande do Norte (UFRN), Brazil

Institutional Partners

Universidade Federal da Paraíba (UFPB), Brazil

Università degli Studi di Torino (UNITO), Italy

TopIso3D v2026 is part of the ongoing UFPB–UNITO scientific collaboration.

Publications Using TopIso3D

Original TopIso3D publication and selected studies that employed TopIso3D.

Original TopIso3D article

TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces.

J. F. Silva, G. S. L. Fabris, J. R. Sambrano, A. R. Albuquerque, and A. S. Maia

Journal of Chemical Information and Modeling, 2023 — DOI: 10.1021/acs.jcim.3c00302

Since its introduction in 2023, TopIso3D has been employed in peer-reviewed studies published by ACS, Elsevier, MDPI and other international publishers, covering topics such as chemical bonding, spectroscopy, hydrogen storage, energy storage materials, sensors, and oxide ceramics.

Selected publications using TopIso3D

ACS Omega, 2025 — Exploring Symmetry-Independent Configurations in KTa0.5Nb0.5O3 Solid Solutions

Exploring Symmetry-Independent Configurations in KTa0.5Nb0.5O3 Solid Solutions: A First-Principles, QTAIM, and AIMD Approach.

Jeronimo F. Silva, Ismael D. Souto, Julio Ricardo Sambrano, Anderson Reis Albuquerque, and Ary S. Maia.

DOI: 10.1021/acsomega.5c08252

The Journal of Physical Chemistry C, 2025 — Vibrational Dynamics and Cation Mobility in K3Li2Nb5O15

Vibrational Dynamics and Cation Mobility in the TTB Oxide K3Li2Nb5O15: A Combined Raman, AIMD, and QTAIM Study.

Maria Luisa R. A. Ramalho, Celina Cristian Moura Fonseca, Jeronimo F. Silva, Luíz Eduardo Gomes da Cruz, Gerd Bruno Rocha, André Luiz Menezes de Oliveira, Brendan James Kennedy, Anderson Reis Albuquerque, Julio Ricardo Sambrano, and Ary S. Maia.

DOI: 10.1021/acs.jpcc.5c03313

Physchem, 2025 — Lanarkite Pb2SO5 Structure

Theoretical Insights into the Chemical Bonding, Electronic Structure, and Spectroscopic Properties of the Lanarkite Pb2SO5 Structure.

Guilherme S. L. Fabris, Mateus M. Ferrer, Claudio R. R. Almeida, Carlos A. Paskocimas, Julio R. Sambrano, and Felipe A. La Porta.

DOI: 10.3390/physchem5020022

XXII B-MRS Meeting Proceedings, 2024 — Near Infrared Dyes for Photovoltaics, Green Photonics and Biological Applications

Near Infrared Dyes for Photovoltaics, Green Photonics and Biological Applications.

C. Pontremoli, S. Nejrotti, M. Bokan, G. Spinelli, and co-workers.

Conference proceedings / meeting contribution.

Surfaces and Interfaces, 2024 — Ag Decoration for Alcohol Sensing on Biphenylene

Ag Decoration as a Strategy to Enhance the Methanol and Ethanol Sensing on the Biphenylene Sheet.

Nicolas F. Martins, José A. Laranjeira, Pablo A. Denis, and Julio R. Sambrano.

DOI: 10.1016/j.surfin.2024.104744

Physica B: Condensed Matter, 2024 — Transition Metal Doping in SiC Graphenylene

Tuning the Electronic Properties of the SiC Graphenylene by Transition Metal (Fe, Mn and Co) Doping.

Nicolas F. Martins, Jose A. Laranjeira, Sergio A. de Azevedo, Guilherme S. L. Fabris, and Julio R. Sambrano.

DOI: 10.1016/j.physb.2024.416369

Journal of Energy Storage, 2024 — Irida-Graphene as a Sodium Battery Anode

Irida-Graphene as a High-Performance Anode for Sodium Batteries.

Nicolas F. Martins, José A. Laranjeira, Guilherme S. L. Fabris, Pablo A. Denis, and Julio R. Sambrano.

DOI: 10.1016/j.est.2024.114637

International Journal of Hydrogen Energy, 2024 — Hydrogen Storage on Inorganic Graphenylene

Hydrogen Storage on the Lithium and Sodium-Decorated Inorganic Graphenylene.

Nicolas F. Martins, Ary S. Maia, José A. S. Laranjeira, Guilherme S. L. Fabris, Anderson R. Albuquerque, and Julio R. Sambrano.

DOI: 10.1016/j.ijhydene.2023.10.328

Computational and Theoretical Chemistry, 2024 — Buckled Graphenylene-Like InN

Novel Buckled Graphenylene-Like InN and Its Strain Engineering Effects.

José A. S. Laranjeira, Jeronimo F. Silva, Pablo A. Denis, Ary S. Maia, and Julio R. Sambrano.

DOI: 10.1016/j.comptc.2023.114418