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References from Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry. Local targets link to admitted publications; unresolved targets remain external evidence.
Theoretical studies to understand surface chemistry on carbon anodes for lithium–ion batteries: Reduction mechanisms of ethylene carbonate
10.1021/ja0164529 · 2001 · External reference
Theoretical insights into the reductive decompositions of propylene carbonate and vinylene carbonate: Density functional theory studies
10.1021/jp014371t · 2002 · External reference
Theoretical studies on cosolvation of Li ion and solvent reductive decomposition in binary mixtures of aliphatic carbonates
10.1002/qua.20466 · 2005 · External reference
Electrolyte decomposition on Li-metal surfaces from first-principles theory
10.1063/1.4967810 · 2016 · External reference
Accurate surface and adsorption energies from many-body perturbation theory
10.1038/nmat2806 · 2010 · External reference
Benchmark database of transition metal surface and adsorption energies from many-body perturbation theory
10.1021/acs.jpcc.7b12258 · 2018 · External reference
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
10.1016/j.susc.2015.03.023 · 2015 · External reference
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset
10.1103/physrevb.100.035439 · 2019 · External reference
SBH10: A benchmark database of barrier heights on transition metal surfaces
10.1021/acs.jpcc.7b05677 · 2017 · External reference
SBH17: Benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces
10.1021/acs.jctc.2c00824 · 2022 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
10.1021/acs.jpca.3c04369 · 2023 · External reference
Unresolved reference
External reference
10.26434/chemrxiv-2025-ndqzk-v2
10.26434/chemrxiv-2025-ndqzk-v2 · External reference
An accurate charge-aware machine-learning interatomic potential for the reduction of Li-ion battery electrolytes in solution
10.1021/acs.jctc.5c01735 · 2026 · External reference
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
10.1002/jcc.20975 · 2008 · External reference
Applying the coupled-cluster ansatz to solids and surfaces in the thermodynamic limit
10.1103/physrevx.8.021043 · 2018 · External reference
Ground-state properties of metallic solids from ab initio coupled-cluster theory
10.1021/acs.jpclett.2c01828 · 2022 · External reference
Averting the infrared catastrophe in the gold standard of quantum chemistry
10.1103/physrevlett.131.186401 · 2023 · External reference
Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations
10.1103/physrevlett.131.186402 · 2023 · External reference
Towards an exact treatment of exchange and correlation in materials: Application to the ‘CO adsorption puzzle’ and other systems
10.1103/physrevlett.98.176103 · 2007 · External reference
Exploring the random phase approximation: Application to CO adsorbed on Cu(111)
10.1103/physrevb.80.045402 · 2009 · External reference
Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001)
10.1039/c3cp52321g · 2013 · External reference
Physisorbed H2@Cu(100) surface: Potential and spectroscopy
10.1063/1.4907013 · 2015 · External reference
Adsorption energies on transition metal surfaces: Towards an accurate and balanced description
10.1038/s41467-022-34507-y · 2022 · External reference
An accurate and efficient framework for modelling the surface chemistry of ionic materials
10.1038/s41557-025-01884-y · 2025 · External reference
Ab initio calculations for molecule-surface interactions with chemical accuracy
10.1021/acs.accounts.9b00506 · 2019 · External reference
Hybrid RPA:DFT approach for adsorption on transition metal surfaces: Methane and ethane on platinum (111)
10.1021/acs.jctc.3c01308 · 2024 · External reference
Towards routine condensed phase simulations with delta-learned coupled cluster accuracy: Application to liquid water
10.1021/acs.jctc.5c01377.s001 · 2025 · External reference
Insights into electrolyte reactivity at the Li metal surface from density functional theory
10.1016/j.commatsci.2025.114278 · 2026 · External reference
Scalable ab initio electronic structure methods with near chemical accuracy for main group chemistry
10.1021/acs.jpca.4c02853 · 2024 · External reference
Phaseless auxiliary-field quantum Monte Carlo on graphical processing units
10.1021/acs.jctc.8b00342 · 2018 · External reference
On achieving high accuracy in quantum chemical calculations of 3d transition metal-containing systems: A comparison of auxiliary-field quantum Monte Carlo with coupled cluster, density functional theory, and experiment for diatomic molecules
10.1021/acs.jctc.9b00083 · 2019 · External reference
Predicting ligand-dissociation energies of 3d coordination complexes with auxiliary-field quantum Monte Carlo
10.1021/acs.jctc.0c00070 · 2020 · External reference
Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: Toward benchmark quantum chemistry for transition metals
10.1021/acs.jctc.1c01071 · 2022 · External reference
Evaluating multiconfigurational trials for accurate phaseless auxiliary-field quantum Monte Carlo on 3d transition metal complexes
10.1021/acs.jctc.5c01936 · 2026 · External reference
Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
10.1021/acs.jctc.4c01314 · 2025 · External reference
PySCF: The Python-based simulations of chemistry framework
10.1002/wcms.1340 · 2017 · External reference
Recent developments in the PySCF program package
10.1063/5.0006074 · 2020 · External reference
An efficient and near linear scaling pair natural orbital based local coupled cluster method
10.1063/1.4773581 · 2013 · External reference
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
10.1063/1.4821834 · 2013 · External reference
The ORCA program system
10.1002/wcms.81 · 2011 · External reference
Software update: The ORCA program system—Version 6.0
10.1002/wcms.70019 · 2025 · External reference
Quantum Monte Carlo method using phase-free random walks with slater determinants
10.1103/physrevlett.90.136401 · 2003 · External reference
A localized-orbital energy evaluation for auxiliary-field quantum Monte Carlo
10.1021/acs.jctc.2c00111 · 2022 · External reference
Reaction barriers at metal surfaces computed using the random phase approximation: Can we beat DFT in the generalized gradient approximation?
10.1063/5.0220465 · 2024 · External reference
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
10.1063/1.3382344 · 2010 · External reference
Toward reliable density functional methods without adjustable parameters: The PBE0 model
10.1063/1.478522 · 1999 · External reference
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
10.1039/c3cp54374a · 2014 · External reference
The nonlocal kernel in van der Waals density functionals as an additive correction: An extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches
10.1021/acs.jctc.8b00842 · 2018 · External reference
Nonlocal van der Waals density functional: The simpler the better
10.1063/1.3521275 · 2010 · External reference
