Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n = 1, 2, 4, 6). - Jacek Styszynki; Xiaoping Cao; Gulzari L. Malli; Lucas Visscher (J. Comput. Chem., 1997)

Full four-component relativistic calculations of NMR shielding and indirect spin-spin coupling tensors in hydrogen halides. - Lucas Visscher; Thomas Enevoldsen; Trond Saue; Hans Jorgen Aagard Jensen; Jens Oddershede (J. Comput. Chem., 1999)

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR. - Markus Pernpointner; Lucas Visscher; Wibe A. de Jong; Ria Broer (J. Comput. Chem., 2000)

The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems. - Lucas Visscher (J. Comput. Chem., 2002)

Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm. - Markus Pernpointner; Lucas Visscher (J. Comput. Chem., 2003)

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42-] complex. - Ivan Infante; Lucas Visscher (J. Comput. Chem., 2004)

A Framework for Execution of Computational Chemistry Codes in Grid Environments. - André Severo Pereira Gomes; André Merzky; Lucas Visscher (International Conference on Computational Science (3), 2006)

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2- complex ion. - Ivan Infante; Bas van Stralen; Lucas Visscher (J. Comput. Chem., 2006)

A flexible implementation of frozen-density embedding for use in multilevel simulations. - Christoph R. Jacob; Johannes Neugebauer; Lucas Visscher (J. Comput. Chem., 2008)

PyADF - A scripting framework for multiscale quantum chemistry. - Christoph R. Jacob; S. Maya Beyhan; Rosa E. Bulo; André Severo Pereira Gomes; Andreas W. Götz; Karin Kiewisch; Jetze Sikkema; Lucas Visscher (J. Comput. Chem., 2011)

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite. - Mirko Franchini; Pierre Herman Theodoor Philipsen; Lucas Visscher (J. Comput. Chem., 2013)

Improvements on the minimax algorithm for the Laplace transformation of orbital energy denominators. - Benjamin Helmich-Paris; Lucas Visscher (J. Comput. Phys., 2016)

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. - Danny Schlüns; Mirko Franchini; Andreas W. Götz; Johannes Neugebauer; Christoph R. Jacob; Lucas Visscher (J. Comput. Chem., 2017)

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry. - Felipe Zapata 003; Lars Ridder; Johan Hidding; Christoph R. Jacob; Ivan Infante; Lucas Visscher (J. Chem. Inf. Model., 2019)

Pre-exascale accelerated application development: The ORNL Summit experience. - Lixiang Luo; Tjerk P. Straatsma; Luis Enrique Aguilar-Suárez; Ria Broer; Dmytro Bykov; Eduardo F. D'Azevedo; Shirin S. Faraji; Kalyana C. Gottiparthi; Coen de Graaf; James Austin Harris; Remco W. A. Havenith; Hans Jørgen Aagard Jensen; et al. (IBM J. Res. Dev., 2020)

Double hybrid DFT calculations with Slater type orbitals. - Arno Förster; Lucas Visscher (J. Comput. Chem., 2020)

GUI Implementation of VCDtools, A Program to Analyze Computed Vibrational Circular Dichroism Spectra. - Mark A. J. Koenis; Olivier Visser; Lucas Visscher; Wybren J. Buma; Valentin P. Nicu (J. Chem. Inf. Model., 2020)

Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN-xTB and density functional theory. - Jan Paul Menzel; Martijn Kloppenburg; Jelena Belic; Huub J. M. de Groot; Lucas Visscher; Francesco Buda (J. Comput. Chem., 2021)

CAT: A Compound Attachment Tool for the Construction of Composite Chemical Compounds. - Bas van Beek; Juliette Zito; Lucas Visscher; Ivan Infante (J. Chem. Inf. Model., 2022)

A hybrid quantum algorithm to detect conical intersections. - Emiel Koridon; Joana Fraxanet; Alexandre Dauphin; Lucas Visscher; Thomas E. O'Brien; Stefano Polla (Quantum, 2024)

Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective. - Seenivasan Hariharan; Sachin Kinge; Lucas Visscher (J. Chem. Inf. Model., 2025)