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The Journal of Chemical Physics|December 2, 2025
DLPNO-MP2 for periodic systems. I. Periodic boundary conditionsArman Nejad, Andrew Zhu, Kesha Sorathia, et al.The Journal of Chemical Physics|November 7, 2012
An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte CarloGeorge H Booth, Deidre Cleland, Ali Alavi, et al.The Journal of Chemical Physics|December 3, 2008
Heat of formation of the HOSO2 radical from accurate quantum chemical calculationsWim Klopper, David P Tew, Núria González-García, et al.Faraday Discussions|September 20, 2018
Ab initio instanton rate theory made efficient using Gaussian process regressionGabriel Laude, Danilo Calderini, David P Tew, et al.Journal of Chemical Theory and Computation|January 26, 2019
Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-PorphyrinsGiovanni Li Manni, Daniel Kats, David P Tew, et al.The Journal of Chemical Physics|July 26, 2006
Anharmonic vibrational levels of the two cyclic isomers of SiC3Roberto Linguerri, Pavel Rosmus, Stuart CarterThe Journal of Chemical Physics|December 2, 2025
DLPNO-MP2 for periodic systems. II. Megacell embeddingAndrew Zhu, Arman Nejad, Poramas Komonvasee, et al.The Journal of Chemical Physics|May 10, 2020
Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPOSebastian Erfort, Martin Tschöpe, Guntram Rauhut, et al.The Journal of Chemical Physics|September 1, 2006
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theoryMiriam Heckert, Mihály Kállay, David P Tew, et al.Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|May 7, 2002
Full dimensional calculations of vibrational energies of H3O+ and D3O+Joel M Bowman, Xinchuan Huang, Stuart CarterPageof 15