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Etienne A. LaPierre, Roope A. Suvinen, Brian O. Patrick, Heikki M. Tuononen and Ian Manners

Chem. Sci., 2025, 16, 9820
DOI: 10.1039/D4SC07559E

Excited state dipole moments from ΔSCF: a benchmark

Lukas Paetow and Johannes Neugebauer

Phys. Chem. Chem. Phys., 2025
DOI: 10.1039/D5CP01695A

Tuning the charge transfer and band shape of donor–acceptor covalent organic frameworks for optoelectronics

Arnau Garcia-Duran and Maria Fumanal

J. Mater. Chem. C, 2025
DOI: 10.1039/D5TC01966D

Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures

Alex-Adrian Farcaş and Attila Bende

Phys. Chem. Chem. Phys., 2024, 26, 14937
DOI: 10.1039/D4CP00432A

Computing L- and M-edge spectra using the DFT/CIS method with spin–orbit coupling

Aniket Mandal and John M. Herbert

Phys. Chem. Chem. Phys., 2025
DOI: 10.1039/D5CP01656H

Correction: Visualizing and characterizing excited states from time-dependent density functional theory

John M. Herbert

Phys. Chem. Chem. Phys., 2024, 26, 23503
DOI: 10.1039/D4CP90138J

Metal–ligand interface effect in the chirality transfer from l- and d-glutathione to gold, silver and copper nanoparticles

Juan Carlos López-Olivos, Andrés Álvarez-García, Georgina Garza Ramos, Lázaro Huerta, Paola Molina, Alejandro Heredia-Barbero, Ignacio L. Garzón and Penélope Rodríguez-Zamora

Nanoscale Adv., 2025, 7, 2648
DOI: 10.1039/D5NA00208G

Selecting the Optimal DFT Functionals for Reproducing the UV‐Vis Properties of Transition‐Metal Photocatalysts

Péter Pál Fehér and András Stirling

Chemistry Methods, 2025, 5
DOI: 10.1002/cmtd.202400071

Near-infrared emissive optical waveguides and photophysical insights based on 5H-[1,2,5]thiadiazolo[3,4-f]benzotriazole (BTD-BTZ)

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Dyes and Pigments, 2025, 242, 112949
DOI: 10.1016/j.dyepig.2025.112949

Revisiting the Half-and-Half Functional

Montgomery Gray, Aniket Mandal and John M. Herbert

J. Phys. Chem. A, 2025, 129, 3969
DOI: 10.1021/acs.jpca.5c01402

Whispering gallery mode sensing through the lens of quantum optics, artificial intelligence, and nanoscale catalysis

Ekaterina Zossimova, Callum Jones, Kulathunga Mudalige Kalani Perera, Srikanth Pedireddy, Michael Walter and Frank Vollmer

Applied Physics Letters, 2024, 125
DOI: 10.1063/5.0216468

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy

Aniket Mandal, Eric J. Berquist and John M. Herbert

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0220535

Computational Insights into Structural, Optoelectronic and Charge Transfer Properties of Monocarbonyl Curcumin Derivatives for Biomedical and Photonic Applications

Maryam Bashir, Saira Khan, Farhan Siddique, Rida Fatima, Nida Harun and Nida Nisar

J. Comput. Biophys. Chem., 2026, 25, 185
DOI: 10.1142/S2737416525500437

Cooperativity of ESPT and Aggregation-Induced Emission Effects—An Experimental and Theoretical Analysis of a 1,3,4-Thiadiazole Derivative

Iwona Budziak-Wieczorek, Dominika Kaczmarczyk, Klaudia Rząd, Mariusz Gagoś, Andrzej Stepulak, Beata Myśliwa-Kurdziel, Dariusz Karcz, Karolina Starzak, Gotard Burdziński, Monika Srebro-Hooper and Arkadiusz Matwijczuk

IJMS, 2024, 25, 3352
DOI: 10.3390/ijms25063352

The Analysis of Electron Densities: From Basics to Emergent Applications

Daniel Koch, Michele Pavanello, Xuecheng Shao, Manabu Ihara, Paul W. Ayers, Chérif F. Matta, Samantha Jenkins and Sergei Manzhos

Chem. Rev., 2024, 124, 12661
DOI: 10.1021/acs.chemrev.4c00297

Insights into Halogen-Induced Changes in 4-Anilinoquinazoline EGFR Inhibitors: A Computational Spectroscopic Study

Sallam Alagawani, Vladislav Vasilyev, Andrew H. A. Clayton and Feng Wang

Molecules, 2024, 29, 2800
DOI: 10.3390/molecules29122800

Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis

Nevin Çankaya, Mehmet Hanifi Kebiroglu and Cengiz Soykan

Drug and Chemical Toxicology, 2025, 48, 767
DOI: 10.1080/01480545.2025.2468924

Reformulation of Time-Dependent Density Functional Theory for Nonperturbative Dynamics: The Rabi Oscillation Problem Resolved

Davood B. Dar, Anna Baranova and Neepa T. Maitra

Phys. Rev. Lett., 2024, 133
DOI: 10.1103/PhysRevLett.133.096401

Effect of isomerism, inter-ring torsion angle and chain length in structural and electronic properties of oligothiophenes: computational study

Belgacem Bezzina, Safia Himri, Mohamed Tayeb Abedghars, Assia khelalfa and Djameleddine Khatmi

Journal of Molecular Graphics and Modelling, 2025, 140, 109085
DOI: 10.1016/j.jmgm.2025.109085

Importance of Orbital Invariance in Quantifying Electron–Hole Separation and Exciton Size

John M. Herbert and Aniket Mandal

J. Chem. Theory Comput., 2024, 20, 9446
DOI: 10.1021/acs.jctc.4c01085

Visible Light Induced Exciton Dynamics and trans-to-cis Isomerization in Azobenzene Aggregates: Insights from Surface Hopping/Semiempirical Configuration Interaction Molecular Dynamics Simulations

Evgenii Titov

ACS Omega, 2024
DOI: 10.1021/acsomega.3c09900

Assessing and applying DFT approaches for geometries and UV–Vis absorption spectra of tetragonal iron(II) complexes

Vania Martins Ramos, Bruno Campana Severino, Fernanda Milanez Brugnari, Lívia de Lima Conceição, Amanda Santos Rocha and Ana Paula de Lima Batista

Theor Chem Acc, 2024, 143
DOI: 10.1007/s00214-024-03150-9

Rational design and DFT-based study of non-fullerene acceptors for high-performance organic solar cells: End-cap and Core modifications for enhanced charge transfer

Adeel Mubarik, Faiza Shafiq and Xue-Hai Ju

Computational and Theoretical Chemistry, 2025, 1248, 115209
DOI: 10.1016/j.comptc.2025.115209