Emerging quantum computing algorithms for quantum chemistry
Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
equation for a variety of many‐particle systems. Quantum computing algorithms for the …
Measuring electron correlation: the impact of symmetry and orbital transformations
In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …
theory, density functional theory and quantum information theory are briefly reviewed. We …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
Earth-Abundant Photocatalytic CO2 Reduction by Multielectron Chargeable Cobalt Porphyrin Catalysts: High CO/H2 Selectivity in Water Based on Phase Mismatch …
To stop global warming and climate changes, substantial efforts have been made to
diminish CO2 emission. Photocatalytic and electrocatalytic CO2 reduction into fuels has thus …
diminish CO2 emission. Photocatalytic and electrocatalytic CO2 reduction into fuels has thus …
Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry …
Second-order Møller–Plesset theory (MP2) notoriously breaks down for π-driven dispersion
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
interactions and dative bonds in transition metal complexes. Herein, we investigate three …
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …
important step toward the accurate computational description of their electrocatalytic …
Say no to optimization: A nonorthogonal quantum eigensolver
A balanced description of both static and dynamic correlations in electronic systems with
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …
Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation
The discovery that the commercial rubber antidegradant 6PPD reacts with ozone (O3) to
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …
produce a highly toxic quinone (6PPDQ) spurred a significant research effort into nontoxic …
Programmable simulations of molecules and materials with reconfigurable quantum processors
Simulations of quantum chemistry and quantum materials are believed to be among the
most important applications of quantum information processors. However, realizing practical …
most important applications of quantum information processors. However, realizing practical …
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …
theoretical and computational chemistry research for much of the past century, with the goal …