Avijit Shee

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Trond SaueResearcher, Laboratoire de Chimie et Physique Quantiques, CNRS/Université de ToulouseDirección de correo verificada de irsamc.ups-tlse.fr
Dominika ZgidProfessor of Chemistry, University of MichiganDirección de correo verificada de umich.edu
Lucas VisscherProfessor of Theoretical Chemistry, VU University AmsterdamDirección de correo verificada de vu.nl
debashis mukherjeeIndian Association for the Cultivation of ScienceDirección de correo verificada de iacs.res.in
Andre Severo Pereira GomesCNRS, Universite de Lille, Laboratoire de Physique des Lasers, Atomes et Molécules (UMR8523)Dirección de correo verificada de univ-lille.fr
Sangita SenAssistant Professor, IISER, KolkataDirección de correo verificada de iiserkol.ac.in
Emanuel GullProfessor, University of MichiganDirección de correo verificada de umich.edu
Florent RéalLaboratoire PhLAMDirección de correo verificada de univ-lille1.fr
Valérie ValletCNRS, Universite de Lille, Laboratoire de Physique des Lasers, Atomes et MoléculesDirección de correo verificada de univ-lille.fr

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Avijit Shee

University of California, Berkeley

Dirección de correo verificada de berkeley.edu

theoretical chemistry


Título Ordenar por citas Ordenar por año Ordenar por título	Citado por Citado por	Año
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	308	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	85	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	78	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	55	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	46	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	34	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	30	2022
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	28	2016
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	28	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	27	2018
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	19	2017
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	18	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	16	2024
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	16	2021
Nuclear size effects in vibrational spectra A Almoukhalalati, A Shee, T Saue Physical Chemistry Chemical Physics 18 (22), 15406-15417, 2016	15	2016
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

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