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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

Angewandte Chemie International Edition, 2020-07, Vol.59 (31), p.12590-12610

International ed. in English, 2020

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse

Angewandte Chemie International Edition, 2020-08, Vol.59 (32), p.13156-13178

International ed. in English, 2020

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Angewandte Chemie International Edition, 2020-08, Vol.59 (33), p.13694-13710

International ed. in English, 2020

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Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

Chemical reviews, 2014-01, Vol.114 (1), p.429-492

2014

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Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (4), p.1088-1103

2018

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From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments

The Journal of chemical physics, 2023-07, Vol.159 (3)

2023

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Consistent spin decontamination of broken-symmetry calculations of diradicals

The Journal of chemical physics, 2020-11, Vol.153 (19), p.194107-194107

2020

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Spin polarization as an electronic cooperative effect

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044118-044118

2020

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Qualitative Views on the Polyradical Character of Long Acenes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-08, Vol.122 (34), p.6926-6933

2018

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Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

The Journal of chemical physics, 2020-08, Vol.153 (5), p.054120-054120

2020

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A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224108-224108

2017

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n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

The Journal of chemical physics, 2002-11, Vol.117 (20), p.9138-9153

2002

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Understanding the impact of correlation on bond length alternation in polyenes

Theoretical chemistry accounts, 2021-08, Vol.140 (8), Article 117

2021

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Spreading out spin density in polyphenalenyl radicals

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (40), p.27623-27642

2017

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Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals

The Journal of chemical physics, 2016-06, Vol.144 (21), p.211101-211101

2016

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The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124114-124114

2016

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Theoretical Design of High-Spin Polycyclic Hydrocarbons

Chemistry : a European journal, 2010-08, Vol.16 (29), p.8762-8772

2010

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Implementation of renormalized excitonic method at ab initio level

Journal of computational chemistry, 2012-01, Vol.33 (1), p.34-43

2012

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Towards Magnetic Carbo-meric Molecular Materials

Chemistry : a European journal, 2016-04, Vol.22 (15), p.5295-5308

2016

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When a single hole aligns several spins: double exchange in organic systems

The Journal of chemical physics, 2014-05, Vol.140 (20), p.204113-204113

2014

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Angewandte Chemie, 2020-08, Vol.132 (33), p.13798-13814

2020

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse

Angewandte Chemie, 2020-08, Vol.132 (32), p.13256-13278

2020

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

Angewandte Chemie, 2020-07, Vol.132 (31), p.12690-12710

2020

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On Entangled Singlet Pure Diradicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-05, Vol.128 (21), p.4252-4267

2024

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Designing Magnetic Organic Lattices from High-Spin Polycyclic Units

Chemphyschem, 2011-11, Vol.12 (16), p.3020-3036

2011

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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

Predicting the Open-Shell Character of Polycyclic Hydrocarbons in Terms of Clar Sextets

From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments

Consistent spin decontamination of broken-symmetry calculations of diradicals

Spin polarization as an electronic cooperative effect

Qualitative Views on the Polyradical Character of Long Acenes

Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

Understanding the impact of correlation on bond length alternation in polyenes

Spreading out spin density in polyphenalenyl radicals

Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals

The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

Theoretical Design of High-Spin Polycyclic Hydrocarbons

Implementation of renormalized excitonic method at ab initio level

Towards Magnetic Carbo-meric Molecular Materials

When a single hole aligns several spins: double exchange in organic systems

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting

On Entangled Singlet Pure Diradicals

Designing Magnetic Organic Lattices from High-Spin Polycyclic Units

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