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Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Chemistry : a European journal, 2014-11, Vol.20 (47), p.15409-15418

2014

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Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex

The journal of physical chemistry. B, 2017-11, Vol.121 (45), p.10327-10337

2017

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Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis

Physical review research, 2022-08, Vol.4 (3), Article 033154

2022

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Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4639-4653

2024

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Four-Electron Oxygen Reduction by Tetrathiafulvalene

Journal of the American Chemical Society, 2011-08, Vol.133 (31), p.12115-12123

2011

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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Journal of chemical theory and computation, 2017-07, Vol.13 (7), p.3185-3197

2017

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Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers

Journal of chemical theory and computation, 2019-08, Vol.15 (8), p.4351-4361

2019

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Quantification and Analysis of Intramolecular Interactions

Chimia, 2014, Vol.68 (4), p.221

2014

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Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

The Journal of chemical physics, 2021-10, Vol.155 (16), p.164102-164102

2021

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Adaptive pruning-based optimization of parameterized quantum circuits

Quantum science and technology, 2021-04, Vol.6 (2), p.25019

2021

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Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

The Journal of chemical physics, 2016-10, Vol.145 (13), p.134106-134106

2016

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Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution

The journal of physical chemistry. B, 2019-05, Vol.123 (21), p.4487-4496

2019

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Quantification of "fuzzy" chemical concepts: a computational perspective

Chemical Society reviews, 2012-07, Vol.41 (13), p.4671-4687

2012

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π-Depletion as a criterion to predict π-stacking ability

Chemical communications (Cambridge, England), 2012-09, Vol.48 (74), p.9239-9241

2012

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Compressed representation of dispersion interactions and long-range electronic correlations

The Journal of chemical physics, 2017-10, Vol.147 (14), p.144110-144110

2017

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Compressed intramolecular dispersion interactions

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024112-024112

2020

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Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

The Journal of chemical physics, 2015-08, Vol.143 (5), p.051103-051103

2015

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Corrigendum: Ligand‐Controlled Regio‐divergent Pathways of Rhodium(III)‐Catalyzed Dihydroisoquinolone Synthesis – Experimental and Computational Studies of Different Cyclopentadienyls

Chemistry : a European journal, 2020-06, Vol.26 (34), p.7727-7727

2020

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Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

The journal of physical chemistry letters, 2014-07, Vol.5 (13), p.2320-2324

2014

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Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

The Journal of chemical physics, 2014-04, Vol.140 (15)

2014

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Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224107-224107

2015

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Neural network enhanced measurement efficiency for molecular groundstates

Machine learning: science and technology, 2023-03, Vol.4 (1), p.15016

2023

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Branched Alkanes Have Contrasting Stabilities

Organic letters, 2010-07, Vol.12 (13), p.3070-3073

2010

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Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding

Chimia, 2018-04, Vol.72 (4), p.193

2018

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How Strained are Carbomeric-Cycloalkanes?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-06, Vol.114 (24), p.6705-6712

2010

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Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex

Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis

Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization

Four-Electron Oxygen Reduction by Tetrathiafulvalene

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers

Quantification and Analysis of Intramolecular Interactions

Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors

Adaptive pruning-based optimization of parameterized quantum circuits

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps

Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution

Quantification of "fuzzy" chemical concepts: a computational perspective

π-Depletion as a criterion to predict π-stacking ability

Compressed representation of dispersion interactions and long-range electronic correlations

Compressed intramolecular dispersion interactions

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

Corrigendum: Ligand‐Controlled Regio‐divergent Pathways of Rhodium(III)‐Catalyzed Dihydroisoquinolone Synthesis – Experimental and Computational Studies of Different Cyclopentadienyls

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Neural network enhanced measurement efficiency for molecular groundstates

Branched Alkanes Have Contrasting Stabilities

Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding

How Strained are Carbomeric-Cycloalkanes?

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