Rahbar, Mohammad;Stein, Christopher J.
Endpoint reweighting identities with overlap diagnostics for free-energy differences in strongly coupled open systems
Physical Review E
2026
114
1

Moradi, Siyavash;Tomann, Rebecca;Head‐Gordon, Martin;Stein, Christopher J.
Extensions to Extended Tight‐Binding Methods for Transition‐Metal Containing Systems
Journal of Computational Chemistry
2026
47
7

Beiersdorfer, Anton;Hetzel, Lisa;Deißenbeck, Florian;Staacke, Carsten;Stein, Christopher J
GAP vs. MACE: efficiency evaluation in a liquid electrolyte system
Machine Learning: Science and Technology
2026
7
1
015016

Grünwald, Dominik;Mohan Jayakumari, Chithra;Jeremias, Noah;Zuber, Julian;Stein, Christopher J.;Bach, Thorsten
Catalytic Enantioselective [6π] Photocyclization Reactions by Chromophore Activation with a Chiral Lewis Acid
Journal of the American Chemical Society
2025
147
50
46525-46534

Shen, Hengyuan;Bogo, Nicola;Stein, Christopher J.;Head-Gordon, Martin
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical Valence
Journal of Chemical Theory and Computation
2025
21
19
9525-9537

Bogo, Nicola;Zhang, Zeyi;Head-Gordon, Martin;Stein, Christopher J.
An improved guess for the variational calculation of charge-transfer excitations in large systems
Physical Chemistry Chemical Physics
2025
27
33
17533-17547

Kolodzeiski, Elena;Stein, Christopher J.
Efficient Electronic‐Structure Methods Toward Catalyst Screening: Projection‐Based Embedding Theory for CO₂ Reduction Reaction Intermediates
Angewandte Chemie International Edition
2025

Benchimol, Elie;O'Connor, Helen M.;Schmidt, Björn;Bogo, Nicola;Holstein, Julian J.;Lovitt, June I.;Shanmugaraju, Sankarasekaran;Stein, Christopher J.;Gunnlaugsson, Thorfinnur;Clever, Guido H.
Chiral Pd₂L₄ Capsules from Readily Accessible Tröger's Base Ligands Inducing Circular Dichroism on Fullerenes C₆₀ and C₇₀
Angewandte Chemie International Edition
2024

Drechsler, Christoph;Baksi, Ananya;Platzek, André;Acar, Mert;Holstein, Julian J.;Stein, Christopher J.;Clever, Guido H.
London dispersion driven compaction of coordination cages in the gas-phase – a combined ion mobility and theoretical study
Chemical Science
2024
15
46
19264-19272

Drechsler, Christoph;Baksi, Ananya;Platzek, André;Acar, Mert;Holstein, Julian J.;Stein, Christopher J.;Clever, Guido H.
London dispersion driven compaction of coordination cages in the gas-phase – a combined ion mobility and theoretical study
Chemical Science
2024