Results 21 to 30 of about 2,867,791 (321)
The Chromium Dimer: Closing a Chapter of Quantum Chemistry [PDF]
Journal of the American Chemical Society, 2022 The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive.
H. Larsson +3 more
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Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity
Journal of Chemical Information and Modeling, 2022 The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is
Maciej Spiegel
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Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry [PDF]
npj Quantum Information, 2022 Variational quantum eigensolvers (VQEs) are leading candidates to demonstrate near-term quantum advantage. Here, we conduct density-matrix simulations of leading gate-based VQEs for a range of molecules.
K. Dalton +6 more
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Extended tight‐binding quantum chemistry methods
, 2020 This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase.
Christoph Bannwarth +7 more
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Emerging quantum computing algorithms for quantum chemistry [PDF]
WIREs Computational Molecular Science, 2021 Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many‐particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed remarkable growth ...
M. Motta, J. Rice
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QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry
SoftwareX, 2019 With constant improvements in the speed of computers, the importance of Quantum Monte Carlo (QMC) in chemistry is destined to increase substantially in the next decades, for both benchmark and routine calculations.
Vladimir Konkov, Roberto Peverati
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A Full Quantum Eigensolver for Quantum Chemistry Simulations
Research, 2020 Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry, and condensed matter physics.
Shijie Wei, Hang Li, GuiLu Long
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The Molpro quantum chemistry package.
Journal of Chemical Physics, 2020 Molpro is a general purpose quantum chemistry software package with a long development history. It was originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter ...
H. Werner +16 more
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DQC: a Python program package for Differentiable Quantum Chemistry [PDF]
Journal of Chemical Physics, 2021 Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications.
M. F. Kasim, S. Lehtola, S. Vinko
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Physical chemistry education - The 2014 themed issue of chemistry education research and practice
LUMAT, 2015 The July 2014 issue of the Chemistry Education Research and Practice is dedicated to physical chemistry education. Major sub-themes are: the role of controversies in PC education, quantum chemistry, chemical thermodynamics (including a review of research
Georgios Tsaparlis, Odilla E. Finlayson
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