Cloé Azarias, Miguel Ponce-Vargas, Isabelle Navizet, Paul Fleurat-Lessard, Anthony Romieu, Boris Le Guennic, Jean-Alexandre Richard and Denis Jacquemin

Phys. Chem. Chem. Phys., 2018, 20, 12120
DOI: 10.1039/C8CP01587B

Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents

M. Mališ, J. Novak, G. Zgrablić, F. Parmigiani and N. Došlić

Phys. Chem. Chem. Phys., 2017, 19, 25970
DOI: 10.1039/C7CP03293E

Hole-transfer induced energy transfer in perylene diimide dyads with a donor–spacer–acceptor motif

Patrick Kölle, Igor Pugliesi, Heinz Langhals, Roland Wilcken, Andreas J. Esterbauer, Regina de Vivie-Riedle and Eberhard Riedle

Phys. Chem. Chem. Phys., 2015, 17, 25061
DOI: 10.1039/C5CP02981C

Why water makes 2-aminopurine fluorescent?

Mario Barbatti and Hans Lischka

Phys. Chem. Chem. Phys., 2015, 17, 15452
DOI: 10.1039/C5CP01151E

On the origin of the inverted singlet–triplet gap of the 5th generation light-emitting molecules

Lucie Tučková, Michal Straka, Rashid R. Valiev and Dage Sundholm

Phys. Chem. Chem. Phys., 2022, 24, 18713
DOI: 10.1039/D2CP02364D

Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes

Beatrix M. Bold, Monja Sokolov, Sayan Maity, Marius Wanko, Philipp M. Dohmen, Julian J. Kranz, Ulrich Kleinekathöfer, Sebastian Höfener and Marcus Elstner

Phys. Chem. Chem. Phys., 2020, 22, 10500
DOI: 10.1039/C9CP05753F

The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates

Daniel Bellinger, Jens Pflaum, Christoph Brüning, Volker Engel and Bernd Engels

Phys. Chem. Chem. Phys., 2017, 19, 2434
DOI: 10.1039/C6CP07673D

Excited-state deactivation in 8-oxo-deoxyguanosine: comparison between anionic and neutral forms

Deniz Tuna and Wolfgang Domcke

Phys. Chem. Chem. Phys., 2016, 18, 947
DOI: 10.1039/C5CP05804J

Dye chemistry with time-dependent density functional theory

Adèle D. Laurent, Carlo Adamo and Denis Jacquemin

Phys. Chem. Chem. Phys., 2014, 16, 14334
DOI: 10.1039/C3CP55336A

Pigment violet 19 — a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

Benoît Champagne, Vincent Liégeois and Freddy Zutterman

Photochem Photobiol Sci, 2015, 14, 444
DOI: 10.1039/c4pp00317a

New insight into the potential energy landscape and relaxation pathways of photoexcited aniline from CASSCF and XMCQDPT2 electronic structure calculations

Matthieu Sala, Oliver M. Kirkby, Stéphane Guérin and Helen H. Fielding

Phys. Chem. Chem. Phys., 2014, 16, 3122
DOI: 10.1039/C3CP54418D

Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon–tetracyanoethylene complexes

Adélia A. J. Aquino, Itamar Borges, Reed Nieman, Andreas Köhn and Hans Lischka

Phys. Chem. Chem. Phys., 2014, 16, 20586
DOI: 10.1039/C4CP02900C

How a linear triazene photoisomerizes in a volume-conserving fashion

Alireza Marefat Khah, Lena Grimmelsmann, Johannes Knorr, Patrick Nuernberger and Christof Hättig

Phys. Chem. Chem. Phys., 2018, 20, 28075
DOI: 10.1039/C8CP05208E

Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?

Azzam Charaf-Eddin, Boris Le Guennic and Denis Jacquemin

RSC Adv., 2014, 4, 49449
DOI: 10.1039/C4RA09494H

Coupled-cluster and density functional theory studies of the electronic 0–0 transitions of the DNA bases

Vasily A. Ovchinnikov and Dage Sundholm

Phys. Chem. Chem. Phys., 2014, 16, 6931
DOI: 10.1039/C3CP55080J

Highly fluorescent extended 2-(2′-hydroxyphenyl)benzazole dyes: synthesis, optical properties and first-principle calculations

Mohamed Raoui, Julien Massue, Cloé Azarias, Denis Jacquemin and Gilles Ulrich

Chem. Commun., 2016, 52, 9216
DOI: 10.1039/C6CC03745C

Investigating the optical properties of BOIMPY dyes using ab initio tools

Boris Le Guennic, Giovanni Scalmani, Michael J. Frisch, Adèle D. Laurent and Denis Jacquemin

Phys. Chem. Chem. Phys., 2017, 19, 10554
DOI: 10.1039/C7CP01190C

Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra

Kasidet Trerayapiwat, Nathan Ricke, Peter Cohen, Alex Poblete, Holly Rudel and Soren N. Eustis

Environ. Sci.: Processes Impacts, 2016, 18, 1068
DOI: 10.1039/C6EM00233A

The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals

Bernd Engels and Volker Engel

Phys. Chem. Chem. Phys., 2017, 19, 12604
DOI: 10.1039/C7CP01599B

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

Oliviero Cannelli, Tommaso Giovannini, Alberto Baiardi, Benedetta Carlotti, Fausto Elisei and Chiara Cappelli

Phys. Chem. Chem. Phys., 2017, 19, 32544
DOI: 10.1039/C7CP07104C

First-principles investigation of the double ESIPT process in a thiophene-based dye

Pauline M. Vérité, Ciro A. Guido and Denis Jacquemin

Phys. Chem. Chem. Phys., 2019, 21, 2307
DOI: 10.1039/C8CP06969G

A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations

Marko Kojić, Milena Petković and Mihajlo Etinski

Phys. Chem. Chem. Phys., 2016, 18, 22168
DOI: 10.1039/C6CP03533G

Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application

Tobias Risthaus, Andreas Hansen and Stefan Grimme

Phys. Chem. Chem. Phys., 2014, 16, 14408
DOI: 10.1039/C3CP54517B

Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds

Sönke Oswald and Martin A. Suhm

Phys. Chem. Chem. Phys., 2019, 21, 18799
DOI: 10.1039/C9CP03651B

Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study

Šimon Budzák and Denis Jacquemin

Phys. Chem. Chem. Phys., 2018, 20, 25031
DOI: 10.1039/C8CP04356F

Excited state dynamics of thiophene and bithiophene: new insights into theoretically challenging systems

Antonio Prlj, Basile F. E. Curchod and Clémence Corminboeuf

Phys. Chem. Chem. Phys., 2015, 17, 14719
DOI: 10.1039/C5CP01429H

High-throughput virtual screening for organic electronics: a comparative study of alternative strategies

Ömer H. Omar, Marcos del Cueto, Tahereh Nematiaram and Alessandro Troisi

J. Mater. Chem. C, 2021, 9, 13557
DOI: 10.1039/D1TC03256A

Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene

Heike Fliegl and Dage Sundholm

Phys. Chem. Chem. Phys., 2014, 16, 9859
DOI: 10.1039/c3cp54421d

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

Xavier Blase, Ivan Duchemin and Denis Jacquemin

Chem. Soc. Rev., 2018, 47, 1022
DOI: 10.1039/C7CS00049A

Heavy atom effect on the luminescent properties of multi-resonance thermally activated delayed fluorescence emitters: Theoretical insights

Rui Li, Zhimin Wu, Xiaofang Li, Xiaofei Wang, Yuzhi Song, Jianzhong Fan, Guangping Zhang, Chuan-Kui Wang and Lili Lin

Chinese Journal of Chemical Physics, 2025, 38, 334
DOI: 10.1063/1674-0068/cjcp2406082

Going beyond the vertical approximation with time‐dependent density functional theory

Fabrizio Santoro and Denis Jacquemin

WIREs Comput Mol Sci, 2016, 6, 460
DOI: 10.1002/wcms.1260

Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2

Niklas Sülzner and Christof Hättig

J. Phys. Chem. A, 2022, 126, 5911
DOI: 10.1021/acs.jpca.2c04436

Photoisomerization among ring-open merocyanines. II. A computational study

Christof Walter, Stefan Ruetzel, Meike Diekmann, Patrick Nuernberger, Tobias Brixner and Bernd Engels

The Journal of Chemical Physics, 2014, 140
DOI: 10.1063/1.4881259

UV excitations of halons

Ljiljana Stojanović, Abdulrahman O. Alyoubi, Saadullah G. Aziz, Rifaat H. Hilal and Mario Barbatti

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4967170

Source of Bright Near-Infrared Luminescence in Gold Nanoclusters

Qi Li, Charles J. Zeman, George C. Schatz and X. Wendy Gu

ACS Nano, 2021, 15, 16095
DOI: 10.1021/acsnano.1c04759

0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Denis Jacquemin, Ivan Duchemin and Xavier Blase

J. Chem. Theory Comput., 2015, 11, 5340
DOI: 10.1021/acs.jctc.5b00619

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Ricardo A. Mata and Martin A. Suhm

Angew Chem Int Ed, 2017, 56, 11011
DOI: 10.1002/anie.201611308

Excitation-Dependent Multiple Fluorescence of a Substituted 2-(2′-Hydroxyphenyl)benzoxazole

Quinton J. Meisner, Ali H. Younes, Zhao Yuan, Kesavapillai Sreenath, Joseph J. M. Hurley and Lei Zhu

J. Phys. Chem. A, 2018, 122, 9209
DOI: 10.1021/acs.jpca.8b07988

Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

Denis Jacquemin, Ivan Duchemin and Xavier Blase

J. Phys. Chem. Lett., 2017, 8, 1524
DOI: 10.1021/acs.jpclett.7b00381

AP-XPS Study of Ethanol Adsorption on Rutile TiO2(110)

Rosemary Jones, Giulio D’Acunto, Payam Shayesteh, Foqia Rehman and Joachim Schnadt

J. Phys. Chem. C, 2022, 126, 16894
DOI: 10.1021/acs.jpcc.2c05389

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

Dávid Mester, Péter R. Nagy and Mihály Kállay

J. Chem. Theory Comput., 2019, 15, 6111
DOI: 10.1021/acs.jctc.9b00735

The elusive S2 state, the S1/S2 splitting, and the excimer states of the benzene dimer

Franziska A. Balmer, Maria A. Trachsel, Ad van der Avoird and Samuel Leutwyler

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4922608

Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments

Dávid Mester, Péter R. Nagy and Mihály Kállay

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5021832

Taking Up the Cyanine Challenge with Quantum Tools

Boris Le Guennic and Denis Jacquemin

Acc. Chem. Res., 2015, 48, 530
DOI: 10.1021/ar500447q

Benchmarking Ground-State Geometries and Vertical Excitation Energies of a Selection of P-Type Semiconducting Molecules with Different Polarity

Charlotte Brückner and Bernd Engels

J. Phys. Chem. A, 2015, 119, 12876
DOI: 10.1021/acs.jpca.5b10315

Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation

Yasi Dai, Maria Zubiria-Ulacia, David Casanova and Fabrizia Negri

Computation, 2022, 10, 18
DOI: 10.3390/computation10020018

How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?

Jun Wang and Bo Durbeej

J Comput Chem, 2020, 41, 1718
DOI: 10.1002/jcc.26213

Photoelimination of Nitrogen from Diazoalkanes: Involvement of Higher Excited Singlet States in the Carbene Formation

Tomislav Piteša, Marija Alešković, Kristin Becker, Nikola Basarić and Nađa Došlić

J. Am. Chem. Soc., 2020
DOI: 10.1021/jacs.0c02221

Optical and electronic structure description of metal-doped phthalocyanines

Luciano Almeida Leal, Wiliam Ferreira da Cunha, Luiz Antonio Ribeiro Junior, Tamires Lima Pereira, Stefan Michael Blawid, Rafael Timóteo de Sousa Junior and Demétrio Antonio da Silva Filho

J Mol Model, 2017, 23
DOI: 10.1007/s00894-017-3338-4

Electrophilic substitution reactions of thiophene and thieno[2,3-b]thiophene heterocycles: a DFT study

Nandini Savoo, Chahlaa Mungur, Lydia Rhyman, Ponnadurai Ramasami and John A. Joule

Pure and Applied Chemistry, 2023, 95, 799
DOI: 10.1515/pac-2022-1104

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

Daniel H. Friese, Lisa Törk and Christof Hättig

The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4901725

Reference Energies for Intramolecular Charge-Transfer Excitations

Pierre-François Loos, Massimiliano Comin, Xavier Blase and Denis Jacquemin

J. Chem. Theory Comput., 2021, 17, 3666
DOI: 10.1021/acs.jctc.1c00226

Coupled-Cluster Studies of Extensive Green Fluorescent Protein Models Using the Reduced Virtual Space Approach

Robert Send, Carl-Mikael Suomivuori, Ville R. I. Kaila and Dage Sundholm

J. Phys. Chem. B, 2015, 119, 2933
DOI: 10.1021/jp5120898

Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies

Monja Sokolov, Beatrix M. Bold, Julian J. Kranz, Sebastian Höfener, Thomas A. Niehaus and Marcus Elstner

J. Chem. Theory Comput., 2021, 17, 2266
DOI: 10.1021/acs.jctc.1c00095

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

Nadia Ben Amor, Sophie Hoyau, Daniel Maynau and Valérie Brenner

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5025942

Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine–Water Complex

Johannes Ehrmaier, Tolga N. V. Karsili, Andrzej L. Sobolewski and Wolfgang Domcke

J. Phys. Chem. A, 2017, 121, 4754
DOI: 10.1021/acs.jpca.7b04594

Geometry relaxation-mediated localization and delocalization of excitons in organic semiconductors: A quantum chemical study

M. Deutsch, S. Wirsing, D. Kaiser, R. F. Fink, P. Tegeder and B. Engels

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0028943

Tuning the Protein‐Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics

Carl‐Mikael Suomivuori, Lucas Lang, Dage Sundholm, Ana P. Gamiz‐Hernandez and Ville R. I. Kaila

Chemistry A European J, 2016, 22, 8254
DOI: 10.1002/chem.201505126

Quantifying spin contamination in algebraic diagrammatic construction theory of electronic excitations

Terrence L. Stahl and Alexander Yu. Sokolov

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0207684

A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates

Wenlan Liu, Sofia Canola, Andreas Köhn, Bernd Engels, Fabrizia Negri and Reinhold F. Fink

J Comput Chem, 2018, 39, 1979
DOI: 10.1002/jcc.25374

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems

Pierre-François Loos and Denis Jacquemin

J. Phys. Chem. A, 2021, 125, 10174
DOI: 10.1021/acs.jpca.1c08524

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

Josefine H. Andersen, Sonia Coriani and Christof Hättig

J. Chem. Theory Comput., 2023, 19, 5977
DOI: 10.1021/acs.jctc.3c00536

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model

Deniz Tuna, Daniel Lefrancois, Łukasz Wolański, Samer Gozem, Igor Schapiro, Tadeusz Andruniów, Andreas Dreuw and Massimo Olivucci

J. Chem. Theory Comput., 2015, 11, 5758
DOI: 10.1021/acs.jctc.5b00022

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations

Carl-Mikael Suomivuori, Nina O. C. Winter, Christof Hättig, Dage Sundholm and Ville R. I. Kaila

J. Chem. Theory Comput., 2016, 12, 2644
DOI: 10.1021/acs.jctc.6b00237

Harnessing Fluorescence versus Phosphorescence Ratio via Ancillary Ligand Fine-Tuned MLCT Contribution

Ilya Kondrasenko, Kun-you Chung, Yi-Ting Chen, Juha Koivistoinen, Elena V. Grachova, Antti J. Karttunen, Pi-Tai Chou and Igor O. Koshevoy

J. Phys. Chem. C, 2016, 120, 12196
DOI: 10.1021/acs.jpcc.6b03064

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Stephan P.A. Sauer, Henrik F. Pitzner-Frydendahl, Mogens Buse, Hans Jørgen Aa. Jensen and Walter Thiel

Molecular Physics, 2015, 113, 2026
DOI: 10.1080/00268976.2015.1048320

Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye

Pauline M. Verite, Cloé Azarias and Denis Jacquemin

Theor Chem Acc, 2018, 137
DOI: 10.1007/s00214-018-2237-9

Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?

Varun Rishi, Ajith Perera, Marcel Nooijen and Rodney J. Bartlett

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4979078

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen and Péter G. Szalay

J. Chem. Theory Comput., 2020, 16, 4213
DOI: 10.1021/acs.jctc.0c00154

Self-assembled chiral structures of meso-tetraarylporphyrins in solutions and liquid crystals

V.A. Burmistrov, I.P. Trifonova, V.V. Aleksandriiskii, I.V. Novikov, A.A. Budanova, T.V. Lubimova and A.S. Semeikin

Journal of Molecular Liquids, 2025, 436, 128248
DOI: 10.1016/j.molliq.2025.128248

On the applicability of time‐dependent density functional theory (TDDFT) and semiempirical methods to the computation of excited‐state potential energy surfaces of perylene‐based dye‐aggregates

Christof Walter, Veronika Krämer and Bernd Engels

Int J of Quantum Chemistry, 2017, 117
DOI: 10.1002/qua.25337

Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions

Dávid Mester, Péter R. Nagy and Mihály Kállay

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4983277

Highly Polarized Coumarin Derivatives Revisited: Solvent‐Controlled Competition Between Proton‐Coupled Electron Transfer and Twisted Intramolecular Charge Transfer

Olaf W. Morawski, Łukasz Kielesiński, Daniel T. Gryko and Andrzej L. Sobolewski

Chemistry A European J, 2020, 26, 7281
DOI: 10.1002/chem.202001079

The excited state effective dipole moment of 2,3-benzofuran from thermochromic shifts in absorption and emission spectra

Mirko Matthias Lindic, Tim Axel Oberkirch, Jörg Tatchen and Michael Schmitt

Journal of Photochemistry and Photobiology A: Chemistry, 2021, 419, 113476
DOI: 10.1016/j.jphotochem.2021.113476

Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?

Dávid Mester and Mihály Kállay

J. Chem. Theory Comput., 2022, 18, 1646
DOI: 10.1021/acs.jctc.1c01307

Ab initio investigation of substituent effects on the excited electronic states of flavylium cation analogues of anthocyanin pigments

Liuqing Sun, Gustavo T.M. Silva, Frank H. Quina, Hans Lischka and Adelia J.A. Aquino

Computational and Theoretical Chemistry, 2022, 1216, 113851
DOI: 10.1016/j.comptc.2022.113851

Onset of the Electronic Absorption Spectra of Isolated and π-Stacked Oligomers of 5,6-Dihydroxyindole: An Ab Initio Study of the Building Blocks of Eumelanin

Deniz Tuna, Anikó Udvarhelyi, Andrzej L. Sobolewski, Wolfgang Domcke and Tatiana Domratcheva

J. Phys. Chem. B, 2016, 120, 3493
DOI: 10.1021/acs.jpcb.6b01793

Benchmark of Simplified Time‐Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids

Kamal Batra, Stefan Zahn and Thomas Heine

Advcd Theory and Sims, 2020, 3
DOI: 10.1002/adts.201900192

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model

Benedetta Mennucci, Giovanni Scalmani and Denis Jacquemin

J. Chem. Theory Comput., 2015, 11, 847
DOI: 10.1021/acs.jctc.5b00108

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States

Deniz Tuna, You Lu, Axel Koslowski and Walter Thiel

J. Chem. Theory Comput., 2016, 12, 4400
DOI: 10.1021/acs.jctc.6b00403

Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?

Pierre-François Loos and Denis Jacquemin

J. Phys. Chem. Lett., 2020, 11, 974
DOI: 10.1021/acs.jpclett.9b03652

Solvent Effects on Cyanine Derivatives: A PCM Investigation

Denis Jacquemin, Siwar Chibani, Boris Le Guennic and Benedetta Mennucci

J. Phys. Chem. A, 2014, 118, 5343
DOI: 10.1021/jp504591t

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

Adèle D. Laurent, Aymeric Blondel and Denis Jacquemin

Theor Chem Acc, 2015, 134
DOI: 10.1007/s00214-015-1676-9

Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1–5 clusters in the gas phase

Nawee Kungwan, Khanittha Kerdpol, Rathawat Daengngern, Supa Hannongbua and Mario Barbatti

Theor Chem Acc, 2014, 133
DOI: 10.1007/s00214-014-1480-y

Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling

Tobias Schwabe and Lars Goerigk

J. Chem. Theory Comput., 2017, 13, 4307
DOI: 10.1021/acs.jctc.7b00386

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

Iryna Knysh, Filippo Lipparini, Aymeric Blondel, Ivan Duchemin, Xavier Blase, Pierre-François Loos and Denis Jacquemin

J. Chem. Theory Comput., 2024
DOI: 10.1021/acs.jctc.4c00906

Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods

Antonio Prlj, María Eugenia Sandoval-Salinas, David Casanova, Denis Jacquemin and Clémence Corminboeuf

J. Chem. Theory Comput., 2016, 12, 2652
DOI: 10.1021/acs.jctc.6b00245

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

Denis Jacquemin, Barry Moore, Aurélien Planchat, Carlo Adamo and Jochen Autschbach

J. Chem. Theory Comput., 2014, 10, 1677
DOI: 10.1021/ct5000617

Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies

Zhen Tao, Saswata Roy, Patrick E. Schneider, Fabijan Pavošević and Sharon Hammes-Schiffer

J. Chem. Theory Comput., 2021, 17, 5110
DOI: 10.1021/acs.jctc.1c00454

Twisted Intramolecular Charge Transfer in Protonated Amino Pyridine

Michel Broquier, Satchin Soorkia, Claude Dedonder-Lardeux, Christophe Jouvet, Patrice Theulé and Gilles Grégoire

J. Phys. Chem. A, 2016, 120, 3797
DOI: 10.1021/acs.jpca.6b03510

Turning ESIPT-Based triazine fluorophores into dual emitters: From theory to experiment

Denis Jacquemin, Mustapha Khelladi, Antoinette De Nicola and Gilles Ulrich

Dyes and Pigments, 2019, 163, 475
DOI: 10.1016/j.dyepig.2018.12.023

Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects

Miroslav Medveď, Šimon Budzák and Tadeusz Pluta

Theor Chem Acc, 2015, 134
DOI: 10.1007/s00214-015-1678-7

Communication: Biological applications of coupled-cluster frozen-density embedding

Johannes Heuser and Sebastian Höfener

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5026651

The Quest for Highly Accurate Excitation Energies: A Computational Perspective

Pierre-François Loos, Anthony Scemama and Denis Jacquemin

J. Phys. Chem. Lett., 2020, 11, 2374
DOI: 10.1021/acs.jpclett.0c00014

Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces

Attila Tajti and Péter G. Szalay

J. Chem. Theory Comput., 2019, 15, 5523
DOI: 10.1021/acs.jctc.9b00676

Application of TD-DFT Theory to Studying Porphyrinoid-Based Photosensitizers for Photodynamic Therapy: A Review

Agnieszka Drzewiecka-Matuszek and Dorota Rutkowska-Zbik

Molecules, 2021, 26, 7176
DOI: 10.3390/molecules26237176

Excitonic Splitting and Vibronic Coupling Analysis of the m-Cyanophenol Dimer

Franziska A. Balmer, Sabine Kopec, Horst Köppel and Samuel Leutwyler

J. Phys. Chem. A, 2017, 121, 73
DOI: 10.1021/acs.jpca.6b10416

Accuracy of TD-DFT Geometries: A Fresh Look

Eric Brémond, Marika Savarese, Carlo Adamo and Denis Jacquemin

J. Chem. Theory Comput., 2018, 14, 3715
DOI: 10.1021/acs.jctc.8b00311

What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry?

Denis Jacquemin

J. Chem. Theory Comput., 2018, 14, 1534
DOI: 10.1021/acs.jctc.7b01224

Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide

Sofia Canola, Giuseppe Bagnara, Yasi Dai, Gaetano Ricci, Alessandro Calzolari and Fabrizia Negri

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0045913

Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?

Ricardo A. Mata and Martin A. Suhm

Angewandte Chemie, 2017, 129, 11155
DOI: 10.1002/ange.201611308

Excited State Dynamics of Cold Protonated Cytosine Tautomers: Characterization of Charge Transfer, Intersystem Crossing, and Internal Conversion Processes

Michel Broquier, Satchin Soorkia, Gustavo Pino, Claude Dedonder-Lardeux, Christophe Jouvet and Gilles Grégoire

J. Phys. Chem. A, 2017, 121, 6429
DOI: 10.1021/acs.jpca.7b06423

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

Barry Moore, Azzam Charaf-Eddin, Aurélien Planchat, Carlo Adamo, Jochen Autschbach and Denis Jacquemin

J. Chem. Theory Comput., 2014, 10, 4599
DOI: 10.1021/ct500712w

Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach

Xiaolong Yang, Xiao Zheng and Weitao Yang

Front. Chem., 2020, 8
DOI: 10.3389/fchem.2020.588808

QUEST#4X: An Extension of QUEST#4 for Benchmarking Multireference Wave Function Methods

Yangyang Song, Ning Zhang, Yibo Lei, Yang Guo and Wenjian Liu

J. Chem. Theory Comput., 2025, 21, 1119
DOI: 10.1021/acs.jctc.4c01143

Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels

Iryna Knysh, Denez Raimbault, Ivan Duchemin, Xavier Blase and Denis Jacquemin

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0203818

QUESTDB: A database of highly accurate excitation energies for the electronic structure community

Mickaël Véril, Anthony Scemama, Michel Caffarel, Filippo Lipparini, Martial Boggio‐Pasqua, Denis Jacquemin and Pierre‐François Loos

WIREs Comput Mol Sci, 2021, 11
DOI: 10.1002/wcms.1517

Accurate Prediction of Vertical Emission from Excited-State Tuning of Range-Separated Density Functional Theory

Talapunur Vikramaditya and Shiang-Tai Lin

J. Phys. Chem. C, 2020, 124, 17964
DOI: 10.1021/acs.jpcc.0c04885

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet–Triplet Gap

Pierre-François Loos, Filippo Lipparini and Denis Jacquemin

J. Phys. Chem. Lett., 2023, 14, 11069
DOI: 10.1021/acs.jpclett.3c03042

Thermal Fluctuations in Conjugation and their Effect on Calculated Excitation Energies: A Case Study on the Astaxanthin Carotenoid

Jun Wang and Bo Durbeej

ChemPhotoChem, 2022, 6
DOI: 10.1002/cptc.202100178

Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation

Francisco J. Avila Ferrer, Javier Cerezo, Emiliano Stendardo, Roberto Improta and Fabrizio Santoro

J. Chem. Theory Comput., 2013, 9, 2072
DOI: 10.1021/ct301107m

Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

Ciro A. Guido, Amara Chrayteh, Giovanni Scalmani, Benedetta Mennucci and Denis Jacquemin

J. Chem. Theory Comput., 2021, 17, 5155
DOI: 10.1021/acs.jctc.1c00490

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions

Adèle D. Laurent, Edwin Otten, Boris Le Guennic and Denis Jacquemin

J Mol Model, 2016, 22
DOI: 10.1007/s00894-016-3126-6

How Method-Dependent Are Calculated Differences between Vertical, Adiabatic, and 0–0 Excitation Energies?

Changfeng Fang, Baswanth Oruganti and Bo Durbeej

J. Phys. Chem. A, 2014, 118, 4157
DOI: 10.1021/jp501974p

Optical signatures of borico dyes: a TD-DFT analysis

Azzam Charaf-Eddin, Boris Le Guennic and Denis Jacquemin

Theor Chem Acc, 2014, 133
DOI: 10.1007/s00214-014-1456-y

Performance of Common Density Functionals for Excited States of Tetraphenyldibenzoperiflanthene

Tim Schrader, Eva Perlt, Torsten Fritz and Marek Sierka

J. Phys. Chem. A, 2023, 127, 3265
DOI: 10.1021/acs.jpca.2c06715

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Surajit Maity, Richard Knochenmuss, Christof Holzer, Géraldine Féraud, Jann Frey, Wim Klopper and Samuel Leutwyler

The Journal of Chemical Physics, 2016, 145
DOI: 10.1063/1.4965821

Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

Alireza Marefat Khah, Sarah Karbalaei Khani and Christof Hättig

J. Chem. Theory Comput., 2018, 14, 4640
DOI: 10.1021/acs.jctc.8b00396

The computational and experimental investigations of photophysical and spectroscopic properties of BF2 dipyrromethene complexes

R.R. Valiev, A.N. Sinelnikov, Y.V. Aksenova, R.T. Kuznetsova, M.B. Berezin, A.S. Semeikin and V.N. Cherepanov

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 117, 323
DOI: 10.1016/j.saa.2013.08.042

Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions

Cloé Azarias, Chloé Habert, Šimon Budzák, Xavier Blase, Ivan Duchemin and Denis Jacquemin

J. Phys. Chem. A, 2017, 121, 6122
DOI: 10.1021/acs.jpca.7b05222

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Pierre-François Loos, Filippo Lipparini, Martial Boggio-Pasqua, Anthony Scemama and Denis Jacquemin

J. Chem. Theory Comput., 2020, 16, 1711
DOI: 10.1021/acs.jctc.9b01216

Development and Implementation of Excited-State Gradients for Local Hybrid Functionals

Robin Grotjahn, Filipp Furche and Martin Kaupp

J. Chem. Theory Comput., 2019, 15, 5508
DOI: 10.1021/acs.jctc.9b00659

CC2 Benchmark for Models of Phenylalanine Protein Chains: 0–0 Transition Energies and IR Signatures of the ππ* Excited State

Mi-Song Dupuy, Eric Gloaguen, Benjamin Tardivel, Michel Mons and Valérie Brenner

J. Chem. Theory Comput., 2020, 16, 601
DOI: 10.1021/acs.jctc.9b00923

Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT

Cloé Azarias, Ivan Duchemin, Xavier Blase and Denis Jacquemin

The Journal of Chemical Physics, 2017, 146
DOI: 10.1063/1.4974097

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua and Denis Jacquemin

J. Chem. Theory Comput., 2020, 16, 3720
DOI: 10.1021/acs.jctc.0c00227

Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples

Paul Boulanger, Siwar Chibani, Boris Le Guennic, Ivan Duchemin, Xavier Blase and Denis Jacquemin

J. Chem. Theory Comput., 2014, 10, 4548
DOI: 10.1021/ct500552e

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases

Éric Brémond, Marika Savarese, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García and Carlo Adamo

J. Chem. Theory Comput., 2017, 13, 5539
DOI: 10.1021/acs.jctc.7b00627

A Potential Inhibition Process of Ricin Protein with the flavonoids Quercetin and Epigallocatechin Gallate. A Quantum-Chemical and Molecular Docking Study

Mayra Cristina Martínez-Ceniceros, Linda-Lucila Landeros-Martínez, Nora-Aydeé Sánchez-Bojorge, Fabiola Sandoval-Salas, Hilda Amelia Piñón-Castillo, León Raúl Hernández-Ochoa and Luz María Rodríguez-Valdez

Processes, 2020, 8, 1393
DOI: 10.3390/pr8111393

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet–triplet gaps

Charlotte Brückner and Bernd Engels

Chemical Physics, 2017, 482, 319
DOI: 10.1016/j.chemphys.2016.08.023

Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene

Kenneth D. Wilson, William H. Styers, Samuel A. Wood, R. Claude Woods, Robert J. McMahon, Zhe Liu, Yang Yang and Etienne Garand

J. Am. Chem. Soc., 2024, 146, 15688
DOI: 10.1021/jacs.4c05043

Singlet-Triplet Inversion

Liam Wrigley and Cody W. Schlenker

Annual Review of Physical Chemistry, 2025, 76, 329
DOI: 10.1146/annurev-physchem-082423-120310

Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

Nawee Kungwan, Rathawat Daengngern, Tammarat Piansawan, Supa Hannongbua and Mario Barbatti

Theor Chem Acc, 2013, 132
DOI: 10.1007/s00214-013-1397-x

Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

Rathawat Daengngern and Nawee Kungwan

Chemical Physics Letters, 2014, 609, 147
DOI: 10.1016/j.cplett.2014.06.041

Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

Azzam Charaf-Eddin, Aurélien Planchat, Benedetta Mennucci, Carlo Adamo and Denis Jacquemin

J. Chem. Theory Comput., 2013, 9, 2749
DOI: 10.1021/ct4000795

Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach

Siwar Chibani, Adèle D. Laurent, Boris Le Guennic and Denis Jacquemin

J. Chem. Theory Comput., 2014, 10, 4574
DOI: 10.1021/ct500655k

Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments

Dávid Mester and Mihály Kállay

J. Chem. Theory Comput., 2019, 15, 4440
DOI: 10.1021/acs.jctc.9b00391

TD-DFT benchmark: Excited states of atoms and atomic ions

Marcin Gronowski

Computational and Theoretical Chemistry, 2017, 1108, 50
DOI: 10.1016/j.comptc.2017.03.016

Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach

Michael Winter, Manon H. E. Bousquet, Denis Jacquemin, Ivan Duchemin and Xavier Blase

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.095201

Reference Vertical Excitation Energies for Transition Metal Compounds

Denis Jacquemin, Fábris Kossoski, Franck Gam, Martial Boggio-Pasqua and Pierre-François Loos

J. Chem. Theory Comput., 2023, 19, 8782
DOI: 10.1021/acs.jctc.3c01080

Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules

Amara Chrayteh, Aymeric Blondel, Pierre-François Loos and Denis Jacquemin

J. Chem. Theory Comput., 2021, 17, 416
DOI: 10.1021/acs.jctc.0c01111

Assessment of a composite CC2/DFT procedure for calculating 0–0 excitation energies of organic molecules

Baswanth Oruganti, Changfeng Fang and Bo Durbeej

Molecular Physics, 2016, 114, 3448
DOI: 10.1080/00268976.2016.1235736

Theoretical 0–0 Energies with Chemical Accuracy

Pierre-François Loos, Nicolas Galland and Denis Jacquemin

J. Phys. Chem. Lett., 2018, 9, 4646
DOI: 10.1021/acs.jpclett.8b02058

Evaluating 0–0 Energies with Theoretical Tools: A Short Review

Pierre‐François Loos and Denis Jacquemin

ChemPhotoChem, 2019, 3, 684
DOI: 10.1002/cptc.201900070

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols

Marine Lebel, Thibaut Very, Eric Gloaguen, Benjamin Tardivel, Michel Mons and Valérie Brenner

IJMS, 2022, 23, 621
DOI: 10.3390/ijms23020621

Structure and Intermolecular Vibrations of Perylene·trans-1,2-Dichloroethene, a Weak Charge-Transfer Complex

Franziska A. Balmer, Philipp Ottiger, Chantal Pfaffen and Samuel Leutwyler

J. Phys. Chem. A, 2013, 117, 10702
DOI: 10.1021/jp4069043

Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies

Cinthia Suellen, Renato Garcia Freitas, Pierre-François Loos and Denis Jacquemin

J. Chem. Theory Comput., 2019, 15, 4581
DOI: 10.1021/acs.jctc.9b00446

Intersystem crossing rates of S1 state keto-amino cytosine at low excess energy

Simon Lobsiger, Mihajlo Etinski, Susan Blaser, Hans-Martin Frey, Christel Marian and Samuel Leutwyler

The Journal of Chemical Physics, 2015, 143
DOI: 10.1063/1.4937375

The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

Lars Goerigk and Marcos Casanova-Paéz

Aust. J. Chem., 2021, 74, 3
DOI: 10.1071/CH20093

Role of Singles Amplitudes in ADC(2) and CC2 for Low-Lying Electronically Excited States

Niklas Sülzner and Christof Hättig

J. Chem. Theory Comput., 2024, 20, 2462
DOI: 10.1021/acs.jctc.3c01355

A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes

Pierre‐François Loos and Denis Jacquemin

J Comput Chem, 2024, 45, 1791
DOI: 10.1002/jcc.27358

Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films

Luca Craciunescu, Maximilian Asbach, Sara Wirsing, Sebastian Hammer, Frederik Unger, Katharina Broch, Frank Schreiber, Gregor Witte, Andreas Dreuw, Petra Tegeder, Felipe Fantuzzi and Bernd Engels

J. Chem. Theory Comput., 2023, 19, 9369
DOI: 10.1021/acs.jctc.3c01107

Calculation of Free-Energy Barriers with TD-DFT: A Case Study on Excited-State Proton Transfer in Indigo

Changfeng Fang and Bo Durbeej

J. Phys. Chem. A, 2019, 123, 8485
DOI: 10.1021/acs.jpca.9b05163

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

Attila Tajti, Balázs Kozma and Péter G. Szalay

J. Chem. Theory Comput., 2021, 17, 439
DOI: 10.1021/acs.jctc.0c01146

Excited state structure of isolated 2-cyanoindole and the binary 2-cyanoindole-(H2O)1 cluster from a combined Franck-Condon and rotational constants fit

Christian Henrichs, Stephan Zimmermann, Marie-Luise Hebestreit and Michael Schmitt

Journal of Molecular Structure, 2021, 1233, 130055
DOI: 10.1016/j.molstruc.2021.130055

Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)

Yoshio Nishimoto

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5115819

Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding

Jing Liu, Christof Hättig and Sebastian Höfener

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0002851

On the Photostability of Cyanuric Acid and Its Candidature as a Prebiotic Nucleobase

Luis A. Ortiz-Rodríguez, Sean J. Hoehn and Carlos E. Crespo-Hernández

Molecules, 2022, 27, 1184
DOI: 10.3390/molecules27041184

Energy-specific Bethe–Salpeter equation implementation for efficient optical spectrum calculations

Christopher Hillenbrand, Jiachen Li and Tianyu Zhu

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0260895

Excitonic Splitting, Delocalization, and Vibronic Quenching in the Benzonitrile Dimer

Franziska A. Balmer, Philipp Ottiger and Samuel Leutwyler

J. Phys. Chem. A, 2014, 118, 11253
DOI: 10.1021/jp509626b

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

Denis Jacquemin, Ivan Duchemin and Xavier Blase

J. Chem. Theory Comput., 2015, 11, 3290
DOI: 10.1021/acs.jctc.5b00304

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

Yihan Shao, Ye Mei, Dage Sundholm and Ville R. I. Kaila

J. Chem. Theory Comput., 2020, 16, 587
DOI: 10.1021/acs.jctc.9b00823

Chemically Accurate 0–0 Energies with Not-so-Accurate Excited State Geometries

Pierre-François Loos and Denis Jacquemin

J. Chem. Theory Comput., 2019, 15, 2481
DOI: 10.1021/acs.jctc.8b01103

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Pierre-François Loos, Anthony Scemama, Aymeric Blondel, Yann Garniron, Michel Caffarel and Denis Jacquemin

J. Chem. Theory Comput., 2018, 14, 4360
DOI: 10.1021/acs.jctc.8b00406

Spectroscopy and Tautomerization Studies of Porphycenes

Jacek Waluk

Chem. Rev., 2017, 117, 2447
DOI: 10.1021/acs.chemrev.6b00328

Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States

Benjamin Helmich-Paris, Christof Hättig and Christoph van Wüllen

J. Chem. Theory Comput., 2016, 12, 1892
DOI: 10.1021/acs.jctc.5b01197

Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids

Likai Du, Cuihuan Geng, Dongju Zhang, Zhenggang Lan and Chengbu Liu

J. Phys. Chem. B, 2016, 120, 6721
DOI: 10.1021/acs.jpcb.6b04218