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Toward DMC Accuracy Across Chemical Space with Scalable Δ‑QML
Toward DMC Accuracy Across Chemical Space with Scalable Δ‑QML
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Toward DMC Accuracy Across Chemical Space with Scalable Δ‑QML

Huang, Bing ; von Lilienfeld, O. Anatole ; Krogel, Jaron T. ; Benali, Anouar

Journal of chemical theory and computation, 2023-03, Vol.19 (6), p.1711-1721 [Periódico revisado por pares]

United States: American Chemical Society

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2
Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction
Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction
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Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction

Omiya, Keita ; Nakagawa, Yuya O ; Koh, Sho ; Mizukami, Wataru ; Gao, Qi ; Kobayashi, Takao

Journal of chemical theory and computation, 2022-02, Vol.18 (2), p.741-748 [Periódico revisado por pares]

United States: American Chemical Society

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3
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes
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junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

Lupi, Jacopo ; Alessandrini, Silvia ; Puzzarini, Cristina ; Barone, Vincenzo

Journal of chemical theory and computation, 2021-11, Vol.17 (11), p.6974-6992 [Periódico revisado por pares]

Washington: American Chemical Society

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4
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
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An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

Albaugh, Alex ; Demerdash, Omar ; Head-Gordon, Teresa

The Journal of chemical physics, 2015-11, Vol.143 (17), p.174104-174104 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)
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Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)

Barone, Vincenzo ; Crisci, Luigi ; Di Grande, Silvia

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7273-7286 [Periódico revisado por pares]

Washington: American Chemical Society

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6
Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation
Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation
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Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation

Vasileska, Dragica Goodnick, Stephen M ; Klimeck, Gerhard

United States: CRC Press 2010

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7
Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
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Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry

Barone, Vincenzo ; Lupi, Jacopo ; Salta, Zoi ; Tasinato, Nicola

Journal of chemical theory and computation, 2023-06, Vol.19 (12), p.3526-3537 [Periódico revisado por pares]

United States: American Chemical Society

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8
Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes
Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes
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Møller–Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes

Giarrusso, Sara ; Pribram-Jones, Aurora

Journal of chemical theory and computation, 2023-09, Vol.19 (17), p.5835-5850 [Periódico revisado por pares]

Washington: American Chemical Society

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9
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules
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Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules

Valeev, Edward F. ; Harrison, Robert J. ; Holmes, Adam A. ; Peterson, Charles C. ; Penchoff, Deborah A.

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7230-7241 [Periódico revisado por pares]

Washington: American Chemical Society

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10
Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer
Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer
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Quantum Orbital Minimization Method for Excited States Calculation on a Quantum Computer

Bierman, Joel ; Li, Yingzhou ; Lu, Jianfeng

Journal of chemical theory and computation, 2022-08, Vol.18 (8), p.4674-4689 [Periódico revisado por pares]

Washington: American Chemical Society

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