Rationalising Exciton Interactions in Aggregates Based on the Transition Density

Joshua Krieger and Felix Plasser

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202501570

Geometry-Sensitive State Ordering and Internal Conversion Equilibrium of Polyenes and Carotenoids

Maryam Farmani, Woojin Park and Cheol Ho Choi

J. Phys. Chem. B, 2026, 130, 1774
DOI: 10.1021/acs.jpcb.5c07209

Surface Hopping with Fully Correlated Methods

Ely G. F. de Miranda, Rafael Souza Mattos, Saikat Mukherjee, Josene M. Toldo, Cheol Ho Choi, Márcio T. do N. Varella and Mario Barbatti

J. Chem. Theory Comput., 2026, 22, 1
DOI: 10.1021/acs.jctc.5c01529

Low-Lying Excited States of Linear All-Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction

Julio C. V. Chagas, Luan G. F. dos Santos, Silmar A. do Monte, Adélia J. A. Aquino, Felix Plasser, Ron Shepard, Péter G. Szalay, Hans Lischka and Francisco B. C. Machado

J. Chem. Theory Comput., 2026
DOI: 10.1021/acs.jctc.6c00075

A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes

Timothy N. Georges, Louis Summerley, Johan E. Runeson and William Barford

J. Phys. Chem. A, 2026, 130, 2765
DOI: 10.1021/acs.jpca.6c00402

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

Felix Plasser, Hans Lischka, Ron Shepard, Péter G. Szalay, Russell M. Pitzer, Rodolpho L. R. Alves, Adelia J. A. Aquino, Jochen Autschbach, Mario Barbatti, Jhonatas R. Carvalho, Julio C. V. Chagas, Leticia González, Andreas Hansen, Bhumika Jayee, Miklos Kertesz, Francisco B. C. Machado, Spiridoula Matsika, Silmar A. do Monte, Saikat Mukherjee, Dana Nachtigallová, Reed Nieman, Vytor P. Oliveira, Markus Oppel, Carol A. Parish, Jiri Pittner, Luan G. F. dos Santos, Armin Scrinzi, Mahesh K. Sit, Rene F. K. Spada, Mushir Thodika, Daniel C. A. Valente, Álvaro Vázquez-Mayagoitia, Elizete Ventura, Julia Westermayr, Aleksandr Zaichenko and Zhiyong Zhang

J. Phys. Chem. A, 2025, 129, 6482
DOI: 10.1021/acs.jpca.5c02047

Theoretical investigation of Push–Pull substituted trans-stilbenes as potential natural chromophores: a DFT and TD-DFT study on charge transfer

Sumaira Nadeem, Farhan Siddique and Khalid Mahmood

Molecular Physics, 2026
DOI: 10.1080/00268976.2026.2664230