| The DIRAC code for relativistic molecular calculations T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ... The Journal of chemical physics 152 (20), 2020 | 279 | 2020 |
| Equation-of-motion coupled-cluster theory based on the 4-component Dirac–Coulomb (–Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically … A Shee, T Saue, L Visscher, A Severo Pereira Gomes The Journal of chemical physics 149 (17), 2018 | 80 | 2018 |
| Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling A Shee, L Visscher, T Saue The Journal of Chemical Physics 145 (18), 2016 | 73 | 2016 |
| Coupled cluster as an impurity solver for Green’s function embedding methods A Shee, D Zgid Journal of chemical theory and computation 15 (11), 6010-6024, 2019 | 50 | 2019 |
| Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian L Halbert, ML Vidal, A Shee, S Coriani, A Severo Pereira Gomes Journal of Chemical Theory and Computation 17 (6), 3583-3598, 2021 | 41 | 2021 |
| A theoretical benchmark study of the spectroscopic constants of the very heavy rare gas dimers A Shee, S Knecht, T Saue Physical Chemistry Chemical Physics 17 (16), 10978-10986, 2015 | 38 | 2015 |
| Testing self-energy embedding theory in combination with GW TN Lan, A Shee, J Li, E Gull, D Zgid Physical Review B 96 (15), 155106, 2017 | 34 | 2017 |
| A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach S Sen, A Shee, D Mukherjee Molecular Physics 111 (16-17), 2625-2639, 2013 | 29 | 2013 |
| Relativistic self-consistent : Exact two-component formalism with one-electron approximation for solids CN Yeh, A Shee, Q Sun, E Gull, D Zgid Physical Review B 106 (8), 085121, 2022 | 28 | 2022 |
| Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: Excited and ionized state energies S Sen, A Shee, D Mukherjee The Journal of Chemical Physics 137 (7), 2012 | 27 | 2012 |
| Predictive simulations of ionization energies of solvated halide ions with relativistic embedded equation of motion coupled cluster theory Y Bouchafra, A Shee, F Réal, V Vallet, A Severo Pereira Gomes Physical review letters 121 (26), 266001, 2018 | 26 | 2018 |
| 4-Component relativistic calculations of L 3 ionization and excitations for the isoelectronic species UO 2 2+, OUN+ and UN 2 C South, A Shee, D Mukherjee, AK Wilson, T Saue Physical Chemistry Chemical Physics 18 (31), 21010-21023, 2016 | 26 | 2016 |
| DIRAC a relativistic ab initio electronic structure program, Release DIRAC19 ASP Gomes, T Saue, L Visscher, HJA Jensen, R Bast, A Aucar, V Bakken, ... Zenodo, 3572669, 2019 | 20 | 2019 |
| DIRAC, a relativistic ab initio electronic structure program, Release DIRAC17 L Visscher, R Bast, T Saue, V Bakken, KG Dyall, S Dubillard, U Ekström, ... DIRAC (see http://www. diracprogram. org), 2017 | 18 | 2017 |
| Testing the Green's function coupled cluster singles and doubles impurity solver on real materials within the framework of self-energy embedding theory CN Yeh, A Shee, S Iskakov, D Zgid Physical Review B 103 (15), 155158, 2021 | 15 | 2021 |
| Nuclear size effects in vibrational spectra A Almoukhalalati, A Shee, T Saue Physical Chemistry Chemical Physics 18 (22), 15406-15417, 2016 | 15 | 2016 |
| Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians … S Sen, A Shee, D Mukherjee The Journal of Chemical Physics 148 (5), 2018 | 14 | 2018 |
| Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials M Wen, V Abraham, G Harsha, A Shee, KB Whaley, D Zgid Journal of Chemical Theory and Computation 20 (8), 3109-3120, 2024 | 12 | 2024 |
| DIRAC, a relativistic ab initio electronic structure program, Release DIRAC18 T Saue, L Visscher, HJA Jensen, R Bast, V Bakken, KG Dyall, S Dubillard, ... | 12 | 2018 |
| Exploring coupled cluster Green’s function as a method for treating system and environment in Green’s function embedding methods A Shee, CN Yeh, D Zgid Journal of Chemical Theory and Computation 18 (2), 664-676, 2022 | 11 | 2022 |
Trond SaueResearcher, Laboratoire de Chimie et Physique Quantiques, CNRS/Université de Toulouse在 irsamc.ups-tlse.fr 的电子邮件经过验证
