In Preparation

  • Q-Chem development team (medium-contribution author). Q-Chem 7.0 release paper
  • S. Chandran, P. J. Robinson, E. Gull, D. R. Reichman. Computation of Polaron Spectra by a Regularized Self-Consistent Cumulant

Preprints

Chemical Origins of Non-Bonded Interactions Within and Between Solids
Chemical Origins of Non-Bonded Interactions Within and Between Solids

P. J. Robinson, A. Rettig, H. Q. Dinh, A. Z. Ni, J. Lee

arXiv 2026, 2605.15381.

Non-Covalent Interactions Electronic Structure Materials

arXiv

Chemical Origins of Non-Bonded Interactions Within and Between Solids

P. J. Robinson, A. Rettig, H. Q. Dinh, A. Z. Ni, J. Lee

arXiv 2026, 2605.15381.

Non-Covalent Interactions Electronic Structure Materials

arXiv

2026

Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit
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Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit

J. Zhang, M.-F. Chen, A. Rettig, T. Jiang, P. J. Robinson, H. Q. Dinh, A. Z. Ni, J. Lee

Phys. Rev. X 2026, 16 (3), 031044.

Electronic Structure Materials

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18
Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit

J. Zhang, M.-F. Chen, A. Rettig, T. Jiang, P. J. Robinson, H. Q. Dinh, A. Z. Ni, J. Lee

Phys. Rev. X 2026, 16 (3), 031044.

Electronic Structure Materials

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2025

Structure and dynamics of electron-phonon coupled systems using neural quantum states
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Structure and dynamics of electron-phonon coupled systems using neural quantum states

A. Mahajan, P. J. Robinson, J. Lee, D. R. Reichman

Phys. Rev. B 2025, 112 (18), 184310.

Electron-Phonon Interactions

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17
Structure and dynamics of electron-phonon coupled systems using neural quantum states

A. Mahajan, P. J. Robinson, J. Lee, D. R. Reichman

Phys. Rev. B 2025, 112 (18), 184310.

Electron-Phonon Interactions

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Why sulfur is important in lincosamide antibiotics
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Why sulfur is important in lincosamide antibiotics

K. J. Wu*, E. V. Aleksandrova*, P. J. Robinson*, A. E. Benedetto, M. Yu, B. I. Tresco, D. N. See, T. Jiang, A. Ramkissoon, C. F. Dunand, M. S. Svetlov, J. Lee, Y. S. Polikanov, A. G. Myers (* equal contribution)

Chem 2025, 11 (7), 102480.

Non-Covalent Interactions

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16
Why sulfur is important in lincosamide antibiotics

K. J. Wu*, E. V. Aleksandrova*, P. J. Robinson*, A. E. Benedetto, M. Yu, B. I. Tresco, D. N. See, T. Jiang, A. Ramkissoon, C. F. Dunand, M. S. Svetlov, J. Lee, Y. S. Polikanov, A. G. Myers (* equal contribution)

Chem 2025, 11 (7), 102480.

Non-Covalent Interactions

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Ab initio polaron wave functions
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Ab initio polaron wave functions

P. J. Robinson, J. Lee, A. Mahajan, D. R. Reichman

Phys. Rev. B 2025, 111 (5), 054304.

Electron-Phonon Interactions

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15
Ab initio polaron wave functions

P. J. Robinson, J. Lee, A. Mahajan, D. R. Reichman

Phys. Rev. B 2025, 111 (5), 054304.

Electron-Phonon Interactions

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Condensed-Phase Quantum Chemistry
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Condensed-Phase Quantum Chemistry

P. J. Robinson*, A. Rettig*, H. Q. Dinh*, M.-F. Chen*, J. Lee (* equal contribution)

Wiley Interdiscip. Rev. Comput. Mol. Sci. 2025, 15 (1), e70005.

Electronic Structure Materials

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14
Condensed-Phase Quantum Chemistry

P. J. Robinson*, A. Rettig*, H. Q. Dinh*, M.-F. Chen*, J. Lee (* equal contribution)

Wiley Interdiscip. Rev. Comput. Mol. Sci. 2025, 15 (1), e70005.

Electronic Structure Materials

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2024

Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium, and Silicon: Intrinsic vs Extrinsic Effects
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Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium, and Silicon: Intrinsic vs Extrinsic Effects

G. Akopov, S. Hu, K. D. Shumilov, S. G. Hamilton, L. E. Pangilinan, Z. Mehmedović, H. Yin, P. J. Robinson, I. Roh, A. Kavner, A. N. Alexandrova, S. H. Tolbert, R. B. Kaner

Chem. Mater. 2024, 36 (7), 3233–3245.

Chemical Bonding Materials

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13
Hardening in Tungsten Tetraboride with the Addition of Carbon, Zirconium, and Silicon: Intrinsic vs Extrinsic Effects

G. Akopov, S. Hu, K. D. Shumilov, S. G. Hamilton, L. E. Pangilinan, Z. Mehmedović, H. Yin, P. J. Robinson, I. Roh, A. Kavner, A. N. Alexandrova, S. H. Tolbert, R. B. Kaner

Chem. Mater. 2024, 36 (7), 3233–3245.

Chemical Bonding Materials

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2022

Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion
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Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion

P. J. Robinson, I. S. Dunn, D. R. Reichman

Phys. Rev. B 2022, 105 (22), 224305.

Electron-Phonon Interactions

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12
Cumulant methods for electron-phonon problems. II. The self-consistent cumulant expansion

P. J. Robinson, I. S. Dunn, D. R. Reichman

Phys. Rev. B 2022, 105 (22), 224305.

Electron-Phonon Interactions

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Cumulant methods for electron-phonon problems. I. Perturbative expansions
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Cumulant methods for electron-phonon problems. I. Perturbative expansions

P. J. Robinson*, I. S. Dunn*, D. R. Reichman (* equal contribution)

Phys. Rev. B 2022, 105 (22), 224304. Editors’ Suggestion

Electron-Phonon Interactions

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11
Cumulant methods for electron-phonon problems. I. Perturbative expansions

P. J. Robinson*, I. S. Dunn*, D. R. Reichman (* equal contribution)

Phys. Rev. B 2022, 105 (22), 224304. Editors’ Suggestion

Electron-Phonon Interactions

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2021

The Significance of Polarons and Dynamic Disorder in Halide Perovskites
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The Significance of Polarons and Dynamic Disorder in Halide Perovskites

M. J. Schilcher, P. J. Robinson, D. J. Abramovitch, L. Z. Tan, A. M. Rappe, D. R. Reichman, D. A. Egger

ACS Energy Lett. 2021, 6 (6), 2162–2173.

Electron-Phonon Interactions Materials

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10
The Significance of Polarons and Dynamic Disorder in Halide Perovskites

M. J. Schilcher, P. J. Robinson, D. J. Abramovitch, L. Z. Tan, A. M. Rappe, D. R. Reichman, D. A. Egger

ACS Energy Lett. 2021, 6 (6), 2162–2173.

Electron-Phonon Interactions Materials

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2020

Towards a Single Chemical Model for Understanding Lanthanide Hexaborides
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Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

J. Munarriz, P. J. Robinson, A. N. Alexandrova

Angew. Chem. Int. Ed. 2020, 59 (50), 22684–22689.

Chemical Bonding Materials

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9
Towards a Single Chemical Model for Understanding Lanthanide Hexaborides

J. Munarriz, P. J. Robinson, A. N. Alexandrova

Angew. Chem. Int. Ed. 2020, 59 (50), 22684–22689.

Chemical Bonding Materials

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Dynamical Bonding Driving Mixed Valency in a Metal Boride
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Dynamical Bonding Driving Mixed Valency in a Metal Boride

P. J. Robinson, J. Munarriz, M. E. Valentine, A. Granmoe, N. Drichko, J. R. Chamorro, P. F. Rosa, T. M. McQueen, A. N. Alexandrova

Angew. Chem. Int. Ed. 2020, 59 (27), 10996–11002. Hot Paper

Chemical Bonding Materials

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8
Dynamical Bonding Driving Mixed Valency in a Metal Boride

P. J. Robinson, J. Munarriz, M. E. Valentine, A. Granmoe, N. Drichko, J. R. Chamorro, P. F. Rosa, T. M. McQueen, A. N. Alexandrova

Angew. Chem. Int. Ed. 2020, 59 (27), 10996–11002. Hot Paper

Chemical Bonding Materials

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Recent developments in the PySCF program package
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Recent developments in the PySCF program package

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Y. Sokolov, G. K.-L. Chan

J. Chem. Phys. 2020, 153 (2), 024109.

Electronic Structure

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Recent developments in the PySCF program package

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Y. Sokolov, G. K.-L. Chan

J. Chem. Phys. 2020, 153 (2), 024109.

Electronic Structure

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2018

Understanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High-Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride
6
Understanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High-Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride

J. Lei, M. T. Yeung, P. J. Robinson, R. Mohammadi, C. L. Turner, J. Yan, A. Kavner, A. N. Alexandrova, R. B. Kaner, S. H. Tolbert

J. Phys. Chem. C 2018, 122 (10), 5647–5656.

Chemical Bonding Materials

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6
Understanding How Bonding Controls Strength Anisotropy in Hard Materials by Comparing the High-Pressure Behavior of Orthorhombic and Tetragonal Tungsten Monoboride

J. Lei, M. T. Yeung, P. J. Robinson, R. Mohammadi, C. L. Turner, J. Yan, A. Kavner, A. N. Alexandrova, R. B. Kaner, S. H. Tolbert

J. Phys. Chem. C 2018, 122 (10), 5647–5656.

Chemical Bonding Materials

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2017

Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures
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Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures

P. J. Robinson, G. Liu, S. Ciborowski, C. Martinez-Martinez, J. R. Chamorro, X. Zhang, T. M. McQueen, K. H. Bowen, A. N. Alexandrova

Chem. Mater. 2017, 29 (23), 9892–9896.

Chemical Bonding Materials

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5
Mystery of Three Borides: Differential Metal–Boron Bonding Governing Superhard Structures

P. J. Robinson, G. Liu, S. Ciborowski, C. Martinez-Martinez, J. R. Chamorro, X. Zhang, T. M. McQueen, K. H. Bowen, A. N. Alexandrova

Chem. Mater. 2017, 29 (23), 9892–9896.

Chemical Bonding Materials

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Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo
4
Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

P. J. Robinson, S. D. Pineda Flores, E. Neuscamman

J. Chem. Phys. 2017, 147 (16), 164114.

Electronic Structure

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4
Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo

P. J. Robinson, S. D. Pineda Flores, E. Neuscamman

J. Chem. Phys. 2017, 147 (16), 164114.

Electronic Structure

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SmB<sub>6</sub><sup>−</sup> Cluster Anion: Covalency Involving f Orbitals
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SmB6− Cluster Anion: Covalency Involving f Orbitals

P. J. Robinson, X. Zhang, T. McQueen, K. H. Bowen, A. N. Alexandrova

J. Phys. Chem. A 2017, 121 (8), 1849–1854.

Chemical Bonding

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3
SmB6− Cluster Anion: Covalency Involving f Orbitals

P. J. Robinson, X. Zhang, T. McQueen, K. H. Bowen, A. N. Alexandrova

J. Phys. Chem. A 2017, 121 (8), 1849–1854.

Chemical Bonding

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2015

Assessing the Bonding Properties of Individual Molecular Orbitals
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Assessing the Bonding Properties of Individual Molecular Orbitals

P. J. Robinson, A. N. Alexandrova

J. Phys. Chem. A 2015, 119 (51), 12862–12867.

Chemical Bonding

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2
Assessing the Bonding Properties of Individual Molecular Orbitals

P. J. Robinson, A. N. Alexandrova

J. Phys. Chem. A 2015, 119 (51), 12862–12867.

Chemical Bonding

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Photoelectron spectroscopic and theoretical study of the [HPd(η<sup>2</sup>-H<sub>2</sub>)]<sup>−</sup> cluster anion
1
Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)]− cluster anion

X. Zhang, P. J. Robinson, G. Ganteför, A. Alexandrova, K. H. Bowen

J. Chem. Phys. 2015, 143 (9), 094307.

Chemical Bonding

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1
Photoelectron spectroscopic and theoretical study of the [HPd(η2-H2)]− cluster anion

X. Zhang, P. J. Robinson, G. Ganteför, A. Alexandrova, K. H. Bowen

J. Chem. Phys. 2015, 143 (9), 094307.

Chemical Bonding

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