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Disentangling Direct
Coupling from Charge-Transfer-Mediated
Coupling in Singlet Fission of Weakly Interacting Dimers,
Journal of the American
Chemical Society
2026,
Q-ADC(2): A parallel quadrature-based second-order algebraic diagrammatic construction method for electronic excitations with fourth-order scaling,
J. Chem. Phys.
2026,
165
Tuning Spectral
Properties of Anthracenes through
Substitution,
ACS Physical Chemistry Au
2026,
6
, 1340-1348
BWs-ADC: The algebraic diagrammatic construction for the polarization propagator using a size-consistent Brillouin–Wigner partitioning up to third order in perturbation theory,
J. Chem. Phys.
2026,
165
Mechanism‐Guided, Data‐Driven Discovery of a Dinuclear Gold Catalyst for Promoting Oxidative Addition,
Angew. Chem. - Int. Ed.
2026,
138
SITH: A quantum-chemical framework for predicting bond destabilization in stretched molecules,
J. Chem. Phys.
2026,
164
An efficient and exact reformulation of fourth-order algebraic diagrammatic construction schemes,
J. Chem. Phys.
2026,
164
BWs-ADC: The algebraic diagrammatic construction for the polarisation propagator using a size-consistent Brillouin-Wigner partitioning up to third order in perturbation theory,
ChemRxiv
2026,
Molecular Mechanism of the Oxidative Cleavage of Alkenes by Photoexcited Nitroarenes,
J. Am. Chem. Soc.
2026,
148
, 22488-22503
Mixed-order schemes for molecular properties employing ADC/ISR,
J. Chem. Phys.
2026,
164
RE-ADC: The algebraic diagrammatic construction scheme for the polarization propagator using the retaining-the-excitation-degree partitioning,
J. Chem. Phys.
2026,
164
Water‐Soluble Molecular Solar Thermal (MOST) System: Photochemical Switching and Catalytic Back‐Conversion of 2,5‐Norbornadiene‐2,3‐Dicarboxylic Acid,
Chem. Eur. J.
2026,
32
Quantum Chemistry Software for Molecules and Materials,
J. Phys. Chem. A
2026,
130
, 2785-2787
Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective,
Adv. Sci.
2026,
13
Switching Shapes: Reversible Three Species Photoisomerization of Substituted 1,2-Dihydro-1,2-azaborinines,
J. Am. Chem. Soc.
2026,
148
, 10776-10787
Alkynyltriazenes in Photochemical Metal‐Free Doyle–Kirmse Rearrangements,
Angew. Chem. - Int. Ed.
2026,
65
Dispersion-Controlled Excited-State Dynamics in Azobenzene Photoisomerization,
J. Am. Chem. Soc.
2025,
148
, 997-1003
Searching the chemical space of hetero-atom bridged norbornadienes,
Phys. Chem. Chem. Phys.
2025,
27
, 96-102
Scope and mechanistic insight into the chemistry of cyanocarbenes derived from alkynyl triazenes by UV irradiation,
Org. Chem. Front.
2025,
12
, 2180-2186
Rational design of red-shifted 1,2-azaborinine-based molecular solar thermals,
Chem. Commun.
2025,
61
, 8351-8354
Unitary coupled-cluster theory for the electron propagator: electron attachment and physical properties
via
the intermediate state representation,
Phys. Chem. Chem. Phys.
2025,
27
, 16418-16427
The role of electron spin in molecular photochemical and photophysical processes: theory and experiment,
Phys. Chem. Chem. Phys.
2025,
27
, 24686-24688
Optimization of fragment state spaces within the excitonic renormalization framework,
J. Chem. Phys.
2025,
163
Toward a parallel, quadrature-based second-order algebraic diagrammatic construction method for electronic excitations: Møller–Plesset ground state and first order,
J. Chem. Phys.
2025,
163
Electrooxidation-Induced Reverse Switching in Azobenzene-Based Photoswitches,
J. Phys. Chem. C
2025,
129
, 21560-21570
FRET‐Enhanced Singlet Fission in Pentacene Derivatives,
Adv. Opt. Mater.
2025,
13
Alternating Orthogonal Switching in a Thiophenyl‐Phenyl‐Bis‐Azobenzene Switch,
Chem. Eur. J.
2025,
31
Molecular Excitons and Plasmons in Acenes and Their Radical Cations,
J. Comput. Chem.
2025,
46
Tuning Electrocatalytic Energy Release in Norbornadiene Based Molecular Solar Thermal Systems Through Substituent Effects,
Chem. Eur. J.
2025,
31
Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning,
J. Am. Chem. Soc.
2025,
147
, 28851-28859
Low Molecular Weight Multistate Photoswitches Based on Simple Norbornadiene‐Triazine Scaffolds,
Angew. Chem. - Int. Ed.
2025,
64
Two-Photon Circular Dichroism in the Algebraic Diagrammatic Construction Framework,
J. Phys. Chem. A
2025,
129
, 6133-6143
Dispersion-controlled excited-state dynamics of azobenzenes,
ChemRxiv
2025,
Electroswitchable Noble-Metal-Free Catalysis for Molecular Solar Thermal Systems,
ACS Energy Lett.
2025,
10
, 3196-3202
Exceptionally High Two‐Photon Absorption Cross Sections in Quinoidal Diazaacene‐Bithiophene Derivatives,
Angew. Chem. - Int. Ed.
2025,
64
Heterogeneously Catalyzed Energy Release in Azaborinine-based Molecular Solar Thermal Systems,
Top. Catal.
2025,
68
, 1883-1891
The Relation Between the Excited Electronic States of Acene Radical Cations and Neutrals—A Computational Analysis,
J. Comput. Chem.
2025,
46
Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs,
J. Phys. Chem. B
2025,
129
, 3207-3215
Cover Feature: Diels‐Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes (Chem. Eur. J. 2/2025),
Chem. Eur. J.
2025,
31
Characteristics and long-term kinetics of an azobenzene derivative and a donor–acceptor Stenhouse adduct as orthogonal photoswitches,
Phys. Chem. Chem. Phys.
2024,
26
, 7190-7202
Series expansion of a scalable Hermitian excitonic renormalization method,
J. Chem. Phys.
2024,
161
Meta‐Connected Oligo‐Azobenzenes Outperform Their Para Counterparts,
ChemPhysChem
2024,
26
Diels‐Alder Reactivity of Triisopropylsilyl Ethynyl Substituted Acenes,
Chem. Eur. J.
2024,
31
Azaacene Diradicals Based on Non‐Kekulé Meta‐Quinodimethane with Large Two‐Photon Cross‐Sections in the Infrared Spectral Region,
Angew. Chem. - Int. Ed.
2024,
63
Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene‐Bridged N‐Heterotriangulenes (Advanced Optical Materials 27/2024),
Adv. Opt. Mater.
2024,
12
Breaking Strong Alkynyl-Phenyl Bonds: Poly(para-phenylene ethynylene)s under Mechanical Stress,
J. Am. Chem. Soc.
2024,
146
, 27594-27599
Analytical Gradients for Electron-Attached and Ionized States for the Algebraic-Diagrammatic Construction Scheme for the Electron Propagator up to Third Order,
J. Phys. Chem. A
2024,
128
, 8795-8802
Fourth-Order Algebraic Diagrammatic Construction for Electron Detachment and Attachment: The IP- and EA-ADC(4) Methods,
J. Phys. Chem. A
2024,
128
, 7680-7690
Electronic Properties of Interfaces between N-Heterotriangulene Donors and Strong Tetracyanoquinodimethane Acceptors,
J. Phys. Chem. C
2024,
128
, 14399-14406
Aggregation of N‐Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer,
Chem. Eur. J.
2024,
30
Control of Photoinduced Charge Transfer Through Selective Cyanation of Spirofluorene‐Bridged N‐Heterotriangulenes,
Adv. Opt. Mater.
2024,
12
Dense-sparse quantum Monte Carlo algebraic diagrammatic construction and importance ranking,
J. Chem. Phys.
2024,
160
Azaacene Diradicals Based on Non-Kekulé Meta- Quinodimethane,
ChemRxiv
2024,
Aggregation of N-Heteropolycyclic Aromatic Molecules: The Acridine Dimer and Trimer,
ChemRxiv
2024,
Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles,
J. Phys. Chem. C
2024,
128
, 4060-4069
Frontispiece: Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores,
Angew. Chem. - Int. Ed.
2024,
63
Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies,
Theoretical and Computational Photochemistry
2023,
, 119-134
Contributors,
Theoretical and Computational Photochemistry
2023,
, xi-xii
Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert,
Phys. Chem. Chem. Phys.
2023,
25
, 17079-17091
Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores,
Angew. Chem. - Int. Ed.
2023,
63
Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator,
J. Chem. Theory Comput.
2023,
20
, 103-113
A Conformationally Stable π‐Expanded X‐Type Double Helicene Comprising Dihydropyracylene Units with Multistage Redox Behavior,
Chem. Eur. J.
2023,
30
Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films,
J. Chem. Theory Comput.
2023,
19
, 9369-9387
Isolated Dimers Versus Solid‐State Dimers of N‐Heteropolycycles: Matrix‐Isolation Spectroscopy in Concert with Quantum Chemistry,
Chem. Eur. J.
2023,
29
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory,
J. Chem. Phys.
2023,
159
Cotton-Mouton Effect Using Algebraic Diagrammatic Construction Schemes in the Intermediate State Representation Formalism,
J. Phys. Chem. A
2023,
127
, 8723-8733
The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT,
J. Chem. Phys.
2023,
159
Hexakis‐TIPS‐Alkynylated Nonacenes: Persistent and Processible,
Chem. Eur. J.
2023,
29
responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework,
J. Chem. Theory Comput.
2023,
19
, 6375-6391
Efficient Intramolecular Singlet Fission in Spiro-Linked Heterodimers,
J. Am. Chem. Soc.
2023,
145
, 17965-17974
Algebraic Diagrammatic Construction Schemes Employing the Intermediate State Formalism: Theory, Capabilities, and Interpretation,
J. Phys. Chem. A
2023,
127
, 6635-6646
The inverted singlet–triplet gap: a vanishing myth?,
Front. Chem.
2023,
11
Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator,
J. Chem. Phys.
2023,
159
Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage,
Angew. Chem. - Int. Ed.
2023,
62
Mechanistic Elucidation of the Hula-Twist Photoreaction in Hemithioindigo,
J. Am. Chem. Soc.
2023,
145
, 14811-14822
Tuning UV Pump X-ray Probe Spectroscopy on the Nitrogen K Edge Reveals the Radiationless Relaxation of Pyrazine: Ab Initio Simulations Using the Quasiclassical Doorway–Window Approximation,
J. Phys. Chem. Lett.
2023,
14
, 5648-5656
Ultrafast Excited States Dynamics of Orthogonal Photoswitches and The Influence of the Environment,
Adv. Funct. Mater.
2023,
34
Enantiodivergent Photochemical Rearrangements Due to Different Coordination Modes at an Oxazaborolidine Lewis Acid Catalyst,
ACS Catal.
2023,
13
, 5896-5905
Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation,
J. Chem. Phys.
2023,
158
Perturbation theoretical approaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons,
J. Chem. Phys.
2023,
158
, 124128
eChem: A Notebook Exploration of Quantum Chemistry,
J. Chem. Educ.
2023,
100
, 1664-1671
Diazadiboraacenes: Synthesis, Spectroscopy and Computations,
Angew. Chem. - Int. Ed.
2023,
62
The Multistate Quantum Monte Carlo Algebraic Diagrammatic Construction Method,
J. Phys. Chem. A
2023,
127
, 2161-2175
Solving response expressions in the ADC/ISR framework,
J. Chem. Phys.
2023,
158
The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine,
J. Org. Chem.
2023,
88
, 2742-2749
eChem: A notebook exploration of quantum chemistry,
ChemRxiv
2023,
Influence of N-introduction in pentacene on the electronic structure and excited electronic states,
Phys. Chem. Chem. Phys.
2022,
24
, 3924-3932
A long-lived fluorenyl cation: efficiency booster for uncaging and photobase properties,
Phys. Chem. Chem. Phys.
2022,
24
, 5294-5300
Using core-hole reference states for calculating X-ray photoelectron and emission spectra,
Phys. Chem. Chem. Phys.
2022,
24
, 11259-11267
Solving Response Expressions in the ADC/ISR Framework,
ChemRxiv
2022,
Impact of Connectivity on the Electronic Structure of N-Heterotriangulenes,
J. Phys. Chem. C
2022,
127
, 542-549
The fourth-order algebraic diagrammatic construction scheme for the polarization propagator,
J. Chem. Phys.
2022,
157
Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order,
J. Chem. Phys.
2022,
157
The Radical Anion, Dianion and Electron Transport Properties of Tetraiodotetraazapentacene,
Chem. Eur. J.
2022,
28
An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric,
J. Chem. Phys.
2022,
157
Tetrathiahelicenes: An Infinite Source of Inspiration,
Helicenes
2022,
, 199-236
A Stable Hexaazaoctacene Cruciform σ‐Dimer,
Adv. Sci.
2022,
9
Electrochemically Triggered Energy Release from an Azothiophene‐Based Molecular Solar Thermal System,
ChemSusChem
2022,
15
eChem: A notebook exploration of quantum chemistry,
ChemRxiv
2022,
Inducing Curvature to Pyracylene upon π‐Expansion,
Chem. Eur. J.
2022,
28
Cover Feature: Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity (Chem. Eur. J. 38/2022),
Chem. Eur. J.
2022,
28
Azobenzene‐Substituted Triptycenes: Understanding the Exciton Coupling of Molecular Switches in Close Proximity,
Chem. Eur. J.
2022,
28
Electronic Circular Dichroism Unravels Atropisomers of a Broadly Absorbing Fulgide Derivative,
ChemPhotoChem
2022,
6
Fully Bridged Triphenylamines Comprising Five‐ and Seven‐Membered Rings,
Chem. Eur. J.
2022,
28
Persistent Ambipolar Heptacenes and Their Redox Species,
Angew. Chem. - Int. Ed.
2022,
61
Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study,
J. Phys. Chem. Lett.
2022,
13
, 3726-3731
Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms,
J. Chem. Phys.
2022,
156
Using core-hole reference states for calculating X-ray photoelectron and emission spectra,
ChemRxiv
2022,
Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization,
J. Chem. Phys.
2022,
156
Using core-hole reference states for calculating X-ray photoelectron and emission spectra,
ChemRxiv
2022,
Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods,
J. Chem. Phys.
2022,
156
Cyclopentannulated Dihydrotetraazapentacenes,
Chem. Eur. J.
2022,
28
(Dimesityl)boron Benzodithiophenes: Synthesis, Electrochemical, Photophysical and Theoretical Characterization,
ChemistryOpen
2022,
11
Quantum Monte Carlo formulation of the second order algebraic diagrammatic construction: Toward a massively parallel correlated excited state method,
J. Chem. Phys.
2022,
156
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states,
WIREs Comput. Mol. Sci.
2022,
12
Experimental and theoretical studies on gold(
“Click-switch” – one-step conversion of organic azides into photochromic diarylethenes for the generation of light-controlled systems,
Chem. Sci.
2021,
12
, 11593-11603
A Radical Chain: Mononuclear “Gold Only” Photocatalysis,
Adv. Synth. Catal.
2021,
364
, 581-592
Structure Set in Stone: Designing Rigid Linkers to Control the Efficiency of Intramolecular Singlet Fission,
J. Phys. Chem. B
2021,
125
, 13235-13245
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE
Frontispiece: Tailoring the Properties of Optical Force Probes for Polymer Mechanochemistry,
Chem. Eur. J.
2021,
27
Gold(III) Meets Azulene: A Class of [(tBuC∧N∧C)AuIII(azulenyl)] Pincer Complexes,
Organometallics
2021,
40
, 3865-3870
Front Cover: Tailoring the Properties of Optical Force Probes for Polymer Mechanochemistry (Chem. Eur. J. 64/2021),
Chem. Eur. J.
2021,
27
, 15823-15823
Tailoring the Properties of Optical Force Probes for Polymer Mechanochemistry,
Chem. Eur. J.
2021,
27
, 15889-15897
“Golden” Cascade Cyclization to Benzo[c]‐Phenanthridines,
Chem. Eur. J.
2021,
27
, 14778-14784
Rethinking Uncaging: A New Antiaromatic Photocage Driven by a Gain of Resonance Energy,
Chem. Eur. J.
2021,
27
, 14121-14127
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package,
J. Chem. Phys.
2021,
155
CAP/EA-ADC method for metastable anions: Computational aspects and application to
π
* resonances of norbornadiene and 1,4-cyclohexadiene,
J. Chem. Phys.
2021,
155
Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework,
J. Chem. Phys.
2021,
155
Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case,
J. Chem. Theory Comput.
2021,
17
, 4049-4062
Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework,
ChemRxiv
2021,
Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator,
J. Phys. Chem. Lett.
2021,
12
, 5132-5137
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling,
J. Comput. Chem.
2021,
42
, 1402-1418
Designing Force Probes Based on Reversible 6π-Electrocyclizations in Polyenes Using Quantum Chemical Calculations,
J. Org. Chem.
2021,
86
, 7477-7489
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees,
J. Chem. Theory Comput.
2021,
17
, 3445-3454
A Metal‐Free Direct Arene C−H Amination,
Adv. Synth. Catal.
2021,
363
, 2783-2795
Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods,
J. Chem. Theory Comput.
2021,
17
, 2832-2842
Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra,
J. Chem. Phys.
2021,
154
Embelin’s Versatile Photochemistry Makes It a Potent Photosensitizer for Photodynamic Therapy,
J. Phys. Chem. B
2021,
125
, 3527-3537
Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions,
WIREs Comput. Mol. Sci.
2021,
11
Influence of Core Halogenation on the Electronic Structure of Naphthothiadiazole Derivatives,
J. Phys. Chem. C
2021,
125
, 6359-6366
Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking,
J. Chem. Phys.
2021,
154
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees,
ChemRxiv
2021,
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees,
ChemRxiv
2021,
A complex absorbing potential electron propagator approach to resonance states of metastable anions,
J. Phys.: Conf. Ser.
2021,
1847
, 012050
Excitation of aryl cations as the key to catalyst-free radical arylations,
Cell Rep. Phys. Sci.
2021,
2
, 100325
Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order,
J. Comput. Chem.
2021,
42
, 793-800
Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order,
J. Chem. Phys.
2021,
154
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions,
J. Chem. Theory Comput.
2021,
17
, 1618-1637
Mechanochemically Triggered Topology Changes in Expanded Porphyrins,
Chem. Eur. J.
2021,
27
, 3397-3406
Twisting and bending photo-excited phenylethynylbenzenes – a theoretical analysis,
Phys. Chem. Chem. Phys.
2020,
22
, 9974-9981
Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy,
Chem. Sci.
2020,
11
, 4180-4193
The rupture mechanism of rubredoxin is more complex than previously thought,
Chem. Sci.
2020,
11
, 6036-6044
Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry,
Chem. Eur. J.
2020,
27
, 2212-2218
High‐Resolution Electronic Excitation and Emission Spectra of Pentacene and 6,13‐Diazapentacene Monomers and Weakly Bound Dimers by Matrix‐Isolation Spectroscopy,
Chem. Eur. J.
2020,
27
, 2072-2081
Modeling Molecules under Pressure with Gaussian Potentials,
J. Chem. Theory Comput.
2020,
17
, 583-597
Gold Catalysis Meets Materials Science – A New Approach to π‐Extended Indolocarbazoles,
Adv. Synth. Catal.
2020,
363
, 549-557
A Doubly Bridged Bis(phenylethynyl)benzene: Different from a Twisted Tolan,
Chem. Eur. J.
2020,
26
, 16990-16993
The Algebraic‐Diagrammatic Construction Scheme for the Polarization Propagator,
Quantum Chemistry and Dynamics of Excited States
2020,
, 109-131
Modeling Molecules Under Pressure with Gaussian Potentials,
ChemRxiv
2020,
Homoconjugation and Intramolecular Charge Transfer in Extended Aromatic Triptycenes with Different π-Planes,
J. Org. Chem.
2020,
85
, 15256-15272
Visible Light‐Enabled sp
3
‐C−H Functionalization with Chloro‐ and Bromoalkynes: Chemoselective Route to Vinylchlorides or Alkynes,
Chem. Eur. J.
2020,
26
, 15573-15580
XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions,
ChemRxiv
2020,
Interatomic and Intermolecular Coulombic Decay,
Chem. Rev.
2020,
120
, 11295-11369
Ultrafast Singlet Fission in Rigid Azaarene Dimers with Negligible Orbital Overlap,
J. Phys. Chem. B
2020,
124
, 9163-9174
Evaluation of Single-Reference DFT-Based Approaches for the Calculation of Spectroscopic Signatures of Excited States Involved in Singlet Fission,
J. Phys. Chem. A
2020,
124
, 8446-8460
Unitary coupled cluster ground- and excited-state molecular properties,
J. Chem. Phys.
2020,
153
Complex excited state polarizabilities in the ADC/ISR framework,
J. Chem. Phys.
2020,
153
Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States, and Electronic Spectra,
J. Phys. Chem. C
2020,
124
, 13196-13205
Complex Excited State Polarizabilities in the ADC/ISR Framework,
ChemRxiv
2020,
Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking,
J. Chem. Theory Comput.
2020,
16
, 3654-3663
Complex Excited State Polarizabilities in the ADC/ISR Framework,
ChemRxiv
2020,
Quinoidal Azaacenes: 99 % Diradical Character,
Angew. Chem. - Int. Ed.
2020,
59
, 12396-12401
The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks,
ChemRxiv
2020,
The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks,
ChemRxiv
2020,
Synthesis of Fulvene Vinyl Ethers by Gold Catalysis,
Chem. Eur. J.
2020,
26
, 5280-5287
Lightening up a Dark State of a Pentacene Derivative via N-Introduction,
J. Phys. Chem. C
2020,
124
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Hermitian second-order methods for excited electronic states: Unitary coupled cluster in comparison with algebraic–diagrammatic construction schemes,
J. Chem. Phys.
2020,
152
Probing Competing Relaxation Pathways in Malonaldehyde with Transient X-Ray Absorption Spectroscopy,
ChemRxiv
2020,
Dipolar hole-blocking layers for inverted perovskite solar cells: effects of aggregation and electron transport levels,
J. Phys. Mater.
2020,
3
, 025002
AFM-IR and IR-SNOM for the Characterization of Small Molecule Organic Semiconductors,
J. Phys. Chem. C
2020,
124
, 5331-5344
Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking,
J. Chem. Phys.
2020,
152
Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation,
J. Chem. Phys.
2020,
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