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List of works by Wibe A de Jong

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

scientific article published in January 2023

A quantum algorithm to efficiently sample from interfering binary trees

scientific article published on 11 May 2020

Chelation and stabilization of berkelium in oxidation state +IV.

scientific article published on 10 April 2017

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion

scientific article published on 21 August 2020

Cleaving Off Uranyl Oxygens through Chelation: A Mechanistic Study in the Gas Phase.

scientific article

Cluster-Models for Uranyl(VI) Adsorption on α-Alumina ⬇️

scientific article published on January 26, 2011

Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials.

scientific article

Comprehensive Solid-State NMR Characterization of Electronic Structure in Ditechnetium Heptoxide ⬇️

scientific article published on September 29, 2010

Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples

scientific article published on 8 December 2010

Heptavalent Actinide Tetroxides NpO4- and PuO4-: Oxidation of Pu(V) to Pu(VII) by Adding an Electron to PuO4.

scientific article published on 14 November 2017

Introduction to the Special Issue on Software Tools for Quantum Computing: Part 2

scientific article published on 14 February 2023

NWChem: Past, present, and future

scientific article published on 01 May 2020

Open Chemistry, <scp>JupyterLab</scp>, <scp>REST</scp>, and quantum chemistry

scientific article published in 2020

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.

scientific article published on 30 October 2017

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark

scientific article published on 21 September 2011

Prediction of atomization energy using graph kernel and active learning

scientific article published on 01 January 2019

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

scientific article published in November 2017

Quantum simulation of nonequilibrium dynamics and thermalization in the Schwinger model

scientific article published in 2022

Reliable modeling of the electronic spectra of realistic uranium complexes.

scientific article

Revealing Disparate Chemistries of Protactinium and Uranium. Synthesis of the Molecular Uranium Tetroxide Anion, UO4.

scientific article published on 9 March 2017

Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory

scientific article published on 15 September 2017

Stochastic resolution of identity second-order Matsubara Green's function theory

scientific article published on 01 July 2019

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions

scientific article published on 15 December 2016

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

scientific article published on 16 January 2022

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