Denis Jacquemin
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Computer Science
Denis Jacquemin's Degrees
- PhD Computer Science Université Paris Cité
- Masters Artificial Intelligence Université Paris Cité
- Bachelors Mathematics Université Paris Cité
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(Suggest an Edit or Addition)Denis Jacquemin's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The calculations of excited-state properties with Time-Dependent Density Functional Theory. (2013) (961)
- Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules. (2009) (848)
- TD-DFT benchmarks: A review (2013) (792)
- TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids. (2008) (694)
- Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† (2000) (425)
- TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes. (2012) (368)
- Accurate simulation of optical properties in dyes. (2009) (359)
- On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies. (2010) (341)
- Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives (2009) (302)
- Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments. (2011) (276)
- Assessment of the efficiency of long-range corrected functionals for some properties of large compounds. (2007) (260)
- What is the "best" atomic charge model to describe through-space charge-transfer excitations? (2012) (255)
- Multiphotochromic molecular systems. (2015) (223)
- Taking Up the Cyanine Challenge with Quantum Tools (2015) (215)
- Dye chemistry with time-dependent density functional theory. (2014) (212)
- Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT. (2013) (211)
- Thioindigo dyes: highly accurate visible spectra with TD-DFT. (2006) (205)
- Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (2012) (204)
- Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions. (2010) (180)
- 0–0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds (2015) (178)
- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks. (2018) (175)
- Second-order NLO switches from molecules to polymer films based on photochromic cyclometalated platinum(II) complexes. (2014) (155)
- Towards new efficient dye-sensitised solar cells (2010) (153)
- Going beyond the vertical approximation with time‐dependent density functional theory (2016) (153)
- Single molecule multiphotochromism with diarylethenes. (2012) (153)
- Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set (2015) (152)
- First hyperpolarizability of polymethineimine with long-range corrected functionals. (2007) (148)
- Solvent polarity scales: determination of new ET(30) values for 84 organic solvents (2014) (129)
- Revisiting the optical signatures of BODIPY with ab initio tools (2013) (126)
- Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks. (2011) (126)
- Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory. (2010) (123)
- Assessment of the ωB97 family for excited-state calculations (2011) (120)
- Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines. (2012) (119)
- Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies. (2014) (118)
- Ruthenium polypyridine complexes as sensitizers in NiO based p-type dye-sensitized solar cells: Effects of the anchoring groups (2011) (117)
- White emitters by tuning the excited-state intramolecular proton-transfer fluorescence emission in 2-(2'-hydroxybenzofuran)benzoxazole dyes. (2014) (115)
- Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells (2010) (111)
- Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes. (2007) (109)
- Substitution and chemical environment effects on the absorption spectrum of indigo. (2006) (107)
- Theoretical investigation of substituted anthraquinone dyes. (2004) (107)
- The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges. (2018) (105)
- Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. (2006) (104)
- TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes. (2011) (103)
- Molecular Structure-Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers. (2015) (101)
- Tuning ESIPT fluorophores into dual emitters (2016) (101)
- A TD-DFT study of the absorption spectra of fast dye salts (2005) (100)
- On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes. (2012) (98)
- Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description. (2015) (97)
- Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures. (2012) (92)
- Cyclometalated Ir(iii) complexes with styryl-BODIPY ligands showing near IR absorption/emission: preparation, study of photophysical properties and application as photodynamic/luminescence imaging materials. (2014) (88)
- Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach. (2014) (88)
- Toward a Theoretical Quantitative Estimation of the λmax of Anthraquinones-Based Dyes. (2006) (87)
- Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches (2006) (87)
- Reference Energies for Double Excitations. (2018) (87)
- A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules. (2019) (84)
- Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes (2008) (84)
- Ab initio quantum chemical and ReaxFF-based study of the intramolecular iminium–enamine conversion in a proline-catalyzed reaction (2012) (83)
- Assessing the importance of proton transfer reactions in DNA. (2014) (80)
- Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes? (2013) (79)
- Second Generation of Diketopyrrolopyrrole Dyes for NiO-Based Dye-Sensitized Solar Cells (2016) (75)
- Expanding the polymethine paradigm: evidence for the contribution of a bis-dipolar electronic structure. (2014) (75)
- Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example. (2012) (75)
- Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach. (2014) (74)
- An ab initio study of the absorption spectra of indirubin, isoindigo, and related derivatives. (2006) (73)
- Ab Initio Coupled Hartree−Fock Investigation of the Static First Hyperpolarizability of Model all-trans-Polymethineimine Oligomers of Increasing Size (1997) (73)
- Long-Lived Charge Separated State in NiO-Based p-Type Dye-Sensitized Solar Cells with Simple Cyclometalated Iridium Complexes. (2014) (72)
- On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules. (2010) (72)
- Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective. (2015) (71)
- Diketopyrrolopyrrole derivatives for efficient NiO-based dye-sensitized solar cells. (2013) (70)
- Boranil and Related NBO Dyes: Insights From Theory. (2013) (68)
- TD-DFT investigation of the UV spectra of pyranone derivatives. (2006) (68)
- A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging (2013) (67)
- A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging (2013) (67)
- Boron Difluoride Curcuminoid Fluorophores with Enhanced Two-Photon Excited Fluorescence Emission and Versatile Living-Cell Imaging Properties. (2016) (67)
- Intermolecular proton transfer in microhydrated guanine-cytosine base pairs: a new mechanism for spontaneous mutation in DNA. (2009) (66)
- Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains (2000) (63)
- Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies (2006) (63)
- Design of new triphenylamine-sensitized solar cells: a theoretical approach. (2010) (63)
- The Quest For Highly Accurate Excitation Energies: A Computational Perspective. (2020) (61)
- Shedding Light on the Photoisomerization Pathway of Donor–Acceptor Stenhouse Adducts (2017) (60)
- A Blue Diketopyrrolopyrrole Sensitizer with High Efficiency in Nickel-Oxide-based Dye-Sensitized Solar Cells. (2017) (59)
- Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers. (2006) (59)
- A qualitative failure of B3LYP for textbook organic reactions. (2012) (59)
- A compact diketopyrrolopyrrole dye as efficient sensitizer in titanium dioxide dye-sensitized solar cells (2011) (59)
- Effects of hydration on the proton transfer mechanism in the adenine-thymine base pair. (2009) (59)
- Copper-catalyzed free-radical C-H arylation of pyrroles. (2014) (59)
- General Approach To Compute Phosphorescent OLED Efficiency (2018) (59)
- Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD (2017) (58)
- A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities (2007) (58)
- Accuracy of TD-DFT Geometries: A Fresh Look. (2018) (56)
- The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study (2007) (56)
- On the geometries and UV/Vis spectra of substituted trans-azobenzenes (2007) (56)
- Ab initio investigation of the n --> pi* transitions in thiocarbonyl dyes. (2006) (56)
- Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study. (2013) (55)
- Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges? (2014) (55)
- A database of dispersion-induction DI, electrostatic ES, and hydrogen bonding α1 and β1 solvent parameters and some applications to the multiparameter correlation analysis of solvent effects. (2015) (54)
- N,N'-Disubstituted Indigos as Readily Available Red-Light Photoswitches with Tunable Thermal Half-Lives. (2017) (54)
- Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation (2010) (54)
- Proton-Stabilized Photochemically Reversible E/Z Isomerization of Spiropyrans (2018) (53)
- Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes. (2018) (53)
- Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants (2020) (53)
- Geometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: an assessment of electron correlation contributions. (2004) (53)
- The Bethe-Salpeter Equation Formalism: From Physics to Chemistry. (2020) (53)
- Combined effect of stacking and solvation on the spontaneous mutation in DNA. (2011) (52)
- Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods (2016) (52)
- Ab initio static polarizability and first hyperpolarizability of model polymethineimine chains. II. Effects of conformation and of substitution by donor/acceptor end groups (1997) (52)
- Benchmark of Bethe-Salpeter for Triplet Excited-States. (2017) (51)
- On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2'-Hydroxybenzofuran)benzazole (HBBX) Dyes. (2017) (51)
- Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment. (2009) (50)
- Accurate Simulation of Optical Properties in Dyes (2009) (50)
- Molecular Engineering of Excited-state Intramolecular Proton Transfer (ESIPT) Dual and Triple Emitters (2018) (50)
- Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments. (2020) (49)
- Substitution effects on the visible spectra of 1,4-diNHPh-9,10-anthraquinones (2005) (49)
- Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex. (2012) (48)
- TD-DFT assessment of the excited state intramolecular proton transfer in hydroxyphenylbenzimidazole (HBI) dyes. (2015) (48)
- On the TD-DFT UV/vis spectra accuracy: the azoalkanes (2008) (48)
- Optical Signatures of OBO Fluorophores: A Theoretical Analysis. (2014) (47)
- Theoretical investigations of the UV spectra of coumarin derivatives (2005) (47)
- Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules (2017) (47)
- Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(II) complex. (2015) (47)
- The Calculations of Excited‐State Properties with Time‐Dependent Density Functional Theory (2013) (46)
- Photochromic properties of dithienylazoles and other conjugated diarylethenes (2007) (46)
- Diketopyrrolopyrrole-porphyrin conjugates as broadly absorbing sensitizers for dye-sensitized solar cells. (2012) (46)
- Interplay Between Electronic and Steric Effects in Multiphotochromic Diarylethenes (2011) (46)
- QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020) (46)
- Doubly Closing or Not? Theoretical Analysis for Coupled Photochromes (2010) (45)
- Møller–Plesset evaluation of the static first hyperpolarizability of polymethineimine (1998) (44)
- The short device lifetimes of blue PhOLEDs: insights into the photostability of blue Ir(iii) complexes (2017) (44)
- ELECTRON CORRELATION EFFECTS UPON THE STATIC (HYPER)POLARIZABILITIES OF PUSH-PULL CONJUGATED POLYENES AND POLYYNES (1997) (44)
- Efficient Intersystem Crossing in Heavy-Atom-Free Perylenebisimide Derivatives (2016) (44)
- Is Solvated Trans-Azobenzene Twisted or Planar ? (2006) (43)
- Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts. (2016) (43)
- Cross Comparisons Between Experiment, TD-DFT, CC, and ADC for Transition Energies. (2019) (43)
- Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes. (2014) (42)
- Isoindigo derivatives for application in p-type dye sensitized solar cells (2015) (42)
- Perylene-derived triplet acceptors with optimized excited state energy levels for triplet-triplet annihilation assisted upconversion. (2014) (42)
- Electric field induced DNA damage: an open door for selective mutations. (2013) (42)
- Determination of a solvent hydrogen-bond acidity scale by means of the solvatochromism of pyridinium-N-phenolate betaine dye 30 and PCM-TD-DFT calculations. (2014) (42)
- Ab initio tools for the accurate prediction of the visible spectra of anthraquinones. (2007) (42)
- Zwitterionic [4]helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions. (2016) (41)
- Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes. (2016) (41)
- Electric-field induced mutation of DNA: a theoretical investigation of the GC base pair. (2013) (40)
- Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ;ω1,ω2) of a Prototype Push-Pull Polyene (2001) (40)
- A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals. (2020) (40)
- Excitation spectra of nitro-diphenylaniline: accurate time-dependent density functional theory predictions for charge-transfer dyes. (2006) (40)
- Computational Molecular Electronic Spectroscopy with TD-DFT. (2016) (40)
- Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells. (2014) (39)
- Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence. (2016) (39)
- Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths. (2016) (39)
- The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes. (2019) (38)
- Assessment of recently developed density functional approaches for the evaluation of the bond length alternation in polyacetylene (2005) (38)
- Electron nuclear dynamics of proton collisions with methane at 30 eV (1997) (38)
- Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones (2007) (38)
- Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation (2007) (38)
- Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach. (2016) (38)
- The Influence of the π-Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group. (2016) (37)
- Theoretical 0-0 Energies with Chemical Accuracy. (2018) (37)
- Diketopyrrolopyrrole-zinc porphyrin, a tuned panchromatic association for dye-sensitized solar cells (2013) (37)
- Towards the understanding of the absorption spectra of NAD(P)H/NAD(P)+ as a common indicator of dehydrogenase enzymatic activity (2007) (36)
- TD-DFT benchmark for indigoïd dyes (2009) (36)
- Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples (2012) (36)
- What is the Key for Accurate Absorption and Emission Calculations, Energy or Geometry? (2018) (36)
- The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features† †Electronic supplementary information (ESI) available: Cartesian coordinates of the compounds. See DOI: 10.1039/c8sc00529j (2018) (36)
- Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes (2014) (36)
- Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals. (2014) (36)
- Correlated electron-hole mechanism for molecular doping in organic semiconductors (2017) (35)
- Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction (2013) (35)
- Absorption spectra of azobenzenes simulated with time-dependent density functional theory (2011) (35)
- Microhydration of protonated glycine: an ab initio family tree. (2008) (35)
- Controlling Triplet-Triplet Annihilation Upconversion by Tuning the PET in Aminomethyleneanthracene Derivatives (2015) (34)
- New insights on the molecular features and electrophysiological properties of dinotefuran, imidacloprid and acetamiprid neonicotinoid insecticides. (2011) (34)
- The first hexadithienylethene-substituted tris(bipyridine)metal complexes as quadratic NLO photoswitches: combined experimental and DFT studies. (2013) (34)
- Long-range electron transfer in zinc-phthalocyanine-oligo(phenylene-ethynylene)-based donor-bridge-acceptor dyads. (2012) (34)
- Cisplatin cytotoxicity: a theoretical study of induced mutations. (2012) (34)
- Electronic Communication between two [10]cycloparaphenylenes and Bis(azafullerene) (C59 N)2 Induced by Cooperative Complexation. (2018) (33)
- Borondifluoride complexes of hemicurcuminoids as bio-inspired push-pull dyes for bioimaging. (2016) (33)
- Heck–Matsuda Arylation of Olefins Through a Bicatalytic Approach: Improved Procedures and Rationalization (2014) (33)
- TD-DFT investigation of diarylethene dyes with cyclopentene, dihydrothiophene, and dihydropyrrole bridges. (2007) (33)
- Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI. (2014) (32)
- Expanding the Breadth of 4-Amino-1,8-naphthalimide Photophysical Properties through Substitution of the Naphthalimide Core. (2018) (32)
- Homochiral Emissive Λ8‐ and Δ8‐[Ir8Pd4]16+ Supramolecular Cages (2017) (32)
- General Principles for the Design of Visible‐Light‐Responsive Photoswitches: Tetra‐ortho‐Chloro‐Azobenzenes (2020) (32)
- Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples. (2014) (32)
- Ruthenium Sensitizer Functionalized by Acetylacetone Anchoring Groups for Dye-Sensitized Solar Cells (2013) (31)
- Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism (1999) (31)
- Double proton transfer mechanism in the adenine-uracil base pair and spontaneous mutation in RNA duplex (2009) (31)
- How DNA is damaged by external electric fields: selective mutation vs. random degradation. (2014) (31)
- DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models (2007) (31)
- Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution (2017) (31)
- Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2 (2016) (31)
- The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT. (2013) (31)
- Fluorescence in rhoda- and iridacyclopentadienes neglecting the spin-orbit coupling of the heavy atom: the ligand dominates. (2014) (31)
- Theoretical investigation of the absorption spectrum of thioindigo dyes (2005) (31)
- Photochromic DTE-Substituted-1,3-di(2-pyridyl)benzene Platinum(II) Complexes: Photomodulation of Luminescence and Second-Order Nonlinear Optical Properties. (2018) (31)
- Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes (2009) (31)
- Spectral properties of spirooxazine photochromes: TD-DFT insights. (2009) (31)
- Red Thermally Activated Delayed Fluorescence and the Intersystem Crossing Mechanisms in Compact Naphthalimide–Phenothiazine Electron Donor/Acceptor Dyads (2019) (30)
- Triplet state CPL active helicene-dithiolene platinum bipyridine complexes. (2017) (30)
- Reference Energies for Intramolecular Charge-Transfer Excitations. (2021) (30)
- Ab initio studies of the ? max of naphthoquinones dyes (2007) (30)
- Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals. (2014) (30)
- Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values. (2018) (30)
- Time-dependent density functional theory determination of the absorption spectra of naphthoquinones (2006) (30)
- Acetylacetone anchoring group for NiO-based dye-sensitized solar cell (2014) (29)
- Mechanism of Fluorescence Switching in One ESIPT-Based Al(3+) Probe. (2016) (29)
- Symmetry Breaking in Pyrrolo[3,2-b]pyrroles: Synthesis, Solvatofluorochromism and Two-photon Absorption. (2017) (29)
- Evaluating 0–0 Energies with Theoretical Tools: A Short Review (2019) (29)
- Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging (2016) (29)
- Impact of DFT functionals on the predicted magnesium–DNA interaction: an ONIOM study (2012) (28)
- A de novo strategy for predictive crystal engineering to tune excitonic coupling (2019) (28)
- Tuning the Direction of Intramolecular Charge Transfer and the Nature of the Fluorescent State in a T-Shaped Molecular Dyad. (2015) (28)
- Chemically Accurate 0-0 Energies with Not-so-Accurate Excited State Geometries. (2018) (28)
- Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches (2014) (28)
- Fast and reliable theoretical determination of pKa* for photoacids. (2008) (28)
- Delocalisation in conjugated triazene chromophores: Insights from theory (2008) (28)
- DNA spontaneous mutation and its role in the evolution of GC-content: assessing the impact of the genetic sequence. (2015) (27)
- A theoretical study of the perfluoro-diarylethenes electronic spectra (2008) (27)
- Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range‐separated hybrid functionals (2008) (27)
- First-principles investigation of the double ESIPT process in a thiophene-based dye. (2019) (27)
- Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair. (2010) (26)
- New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes. (2014) (26)
- Second-order nonlinear optical coefficient of polyphosphazene-based materials: a theoretical study. (2004) (26)
- Molecular-structure control of electron transfer dynamics of push–pull porphyrins as sensitizers for NiO based dye sensitized solar cells (2016) (26)
- Photochromic molecular wires: Insights from theory (2010) (26)
- Molecular-structure control of electron transfer dynamics of push–pull porphyrins as sensitizers for NiO based dye sensitized solar cells (2016) (26)
- The n → π* transition in nitroso compounds: A TD-DFT study (2006) (26)
- Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation. (2013) (25)
- 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 (2015) (25)
- Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study (2010) (25)
- Solvent effects on cyanine derivatives: a PCM investigation. (2014) (25)
- Acebutolol and alprenolol metabolism predictions: comparative study of electrochemical and cytochrome P450-catalyzed reactions using liquid chromatography coupled to high-resolution mass spectrometry (2013) (25)
- ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light (2014) (25)
- Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation. (2017) (25)
- Second-order Møller-Plesset evaluation of the bond length alternation of several series of linear oligomers. (2005) (25)
- Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. (2014) (24)
- Synthesis and properties of new benzothiadiazole-based push-pull dyes for p-type dye sensitized solar cells (2018) (24)
- Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes. (2010) (24)
- Electroactive polymer-peptide conjugates for adhesive biointerfaces. (2015) (24)
- Aggregation effect on the luminescence properties of phenylbipyridine Pt(II) acetylide complexes. A theoretical prediction with experimental evidence. (2014) (24)
- Unraveling the Two-Photon and Excited-State Absorptions of Aza-BODIPY Dyes for Optical Power Limiting in the SWIR Band (2019) (23)
- NIR Emission in Borondifluoride Complexes of 2'-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring (2014) (23)
- Structures and properties of polyphosphinoborane: an oligomeric theoretical study (2004) (23)
- A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes (2011) (23)
- Azacalixphyrin: the hidden porphyrin cousin brought to light. (2013) (23)
- Palladium-catalyzed direct arylation of luminescent bis-cyclometalated iridium(III) complexes incorporating C^N- or O^O-coordinating thiophene-based ligands: an efficient method for color tuning. (2013) (23)
- First Hyperpolarizability of Polyaminoborane and Polyiminoborane Oligomers (2004) (23)
- Influence of the electron donor groups on the optical and electrochemical properties of borondifluoride complexes of curcuminoid derivatives: a joint theoretical and experimental study (2017) (23)
- Theoretical study of the longitudinal first hyperpolarizability of polysilaacetylene. (2004) (23)
- Optical Properties of Diarylethenes with TD-DFT: 0-0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes. (2014) (23)
- TD-DFT simulations of the electronic properties of star-shaped photochromes. (2010) (23)
- Intermolecular interactions in electron transfer through stretched helical peptides. (2012) (23)
- Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems. (2016) (23)
- Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects (2000) (23)
- Optimizing the geometry of stereoregular polymers. III. Polyyne and the basis set quasi-linear dependence (2000) (22)
- Simulation of the Properties of a Photochromic Triad (2010) (22)
- Solution and solid-state Excited-State Intramolecular Proton Transfer (ESIPT) emitters incorporating Bis-triethyl-or triphenylsilylethynyl units (2019) (22)
- Towards the understanding of the chromatic behaviour of triphenylmethane derivatives (2007) (22)
- Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes (2010) (22)
- Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study (2011) (22)
- Natural Born Laser Dyes: Excited-State Intramolecular Proton Transfer (ESIPT) Emitters and Their Use in Random Lasing Studies (2019) (22)
- General Principles for the Design of Visible‐Light‐Responsive Photoswitches: Tetra‐ ortho ‐Chloro‐Azobenzenes (2020) (21)
- Intramolecular charge transfer and first-order hyperpolarizability of planar and twisted sesquifulvalenes (2002) (21)
- Catalyst-Controlled Regiodivergent C–H Arylation Site of Fluorinated 2-Arylpyridine Derivatives: Application to Luminescent Iridium(III) Complexes (2018) (21)
- Turning ESIPT-Based triazine fluorophores into dual emitters: From theory to experiment (2019) (21)
- Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT. (2014) (21)
- Ab initio determination of the vibrational and electronic first hyperpolarizabilities of reference compounds for non-linear optical (NLO) applications 3-Methyl 4-nitropyridine 1-oxide (POM) and N-(4-nitrophenyl)-(L)-prolinol (NPP) (1998) (21)
- P-Type Photochromism of New Helical Naphthopyrans: Synthesis and Photochemical, Photophysical and Theoretical Study. (2015) (21)
- First hyperpolarizability of H–(BN)N–H oligomers: analysis of geometry, asymmetry and delocalization effectsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b108044j/ (2002) (21)
- Extendable nickel complex tapes that reach NIR absorptions. (2014) (21)
- Solution‐ and Solid‐State Luminescent Borate Complexes Based on a Substituted π‐Conjugated 2‐(6′‐Hydroxy‐5′‐benzofuryl) Scaffold (2014) (20)
- Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo (2019) (20)
- Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory (2010) (20)
- Efficient Light-Induced pKa Modulation Coupled to Base-Catalyzed Photochromism. (2018) (20)
- New insights on the molecular recognition of imidacloprid with Aplysia californica AChBP: a computational study. (2013) (20)
- Photoinduced energy- and electron- transfer between a photoactive cage based on a thermally activate delayed fluorescence ligand and encapsulated fluorescent dyes (2018) (20)
- Hybrid dithienylethene-naphthopyran multi-addressable photochromes: an ab initio analysis. (2010) (20)
- Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory (2008) (20)
- Ab initio investigation of the hydration of deprotonated amino acids (2009) (20)
- Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example (1999) (20)
- Influence of Mg(2+) on the guanine-cytosine tautomeric equilibrium: simulations of the induced intermolecular proton transfer. (2011) (20)
- Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures (2013) (20)
- Assessment of the convergence of partially self-consistent BSE/GW calculations (2016) (20)
- Communication: Bond length alternation of conjugated oligomers: Another step on the fifth rung of Perdew's ladder of functional. (2010) (20)
- The first structural and spectroscopic characterisation of a ring-opened form of a 2H-naphtho[1,2-b]pyran: a novel photomerocyanine. (2014) (19)
- An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes (2007) (19)
- Fabrication of Robust Spatially Resolved Photochromic Patterns on Cellulose Papers by Covalent Printing for Anticounterfeiting Applications (2019) (19)
- Modeling the microhydration of protonated alanine. (2008) (19)
- Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron? (2011) (19)
- Unexpected Nucleophilic Substitution Reaction of BODIPY: Preparation of the BODIPY–TEMPO Triad Showing Radical‐Enhanced Intersystem Crossing (2018) (19)
- Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation. (2017) (19)
- Comparison of theoretical approaches for computing the bond length alternation of polymethineimine (2007) (19)
- Ethynyl-Tolyl Extended 2-(2′-Hydroxyphenyl)benzoxazole Dyes: Solution and Solid-state Excited-State Intramolecular Proton Transfer (ESIPT) Emitters (2018) (19)
- Methodological keys for accurate pKa* simulations. (2013) (19)
- 3-fluoro- and 3,3-difluoro-3,4-dideoxy-KRN7000 analogues as new potent immunostimulator agents: total synthesis and biological evaluation in human invariant natural killer T cells and mice. (2012) (19)
- Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains (2001) (19)
- Investigation of ESIPT in a panel of chromophores presenting N-H∙∙∙N intramolecular hydrogen bonds. (2014) (19)
- A theoretical investigation of the hydrated glycine cation energetics and structures (2007) (19)
- Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain. (2008) (19)
- Highly fluorescent extended 2-(2'-hydroxyphenyl)benzazole dyes: synthesis, optical properties and first-principle calculations. (2016) (19)
- Static first hyperpolarizability of small all-trans polymethincimine oligomers. Basis set and electron correlation effects (1998) (18)
- Structural and Optical Properties of Subporphyrinoids: A TD-DFT Study. (2017) (18)
- Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples. (2017) (18)
- 2,5-Bis(azulenyl)pyrrolo[3,2-b]pyrroles – the key influence of the linkage position on the linear and nonlinear optical properties (2017) (18)
- Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions. (2017) (18)
- Model calculations of the first hyperpolarisability per unit cell of finite and infinite polymethineimine chains (1995) (18)
- Performances of recently-proposed functionals for describing disulfide radical anions and similar systems (2011) (18)
- N-Substituted Azacalixphyrins: Synthesis, Properties, and Self-Assembly. (2016) (18)
- Diarylethene-dihydroazulene multimode photochrome: a theoretical spectroscopic investigation. (2011) (18)
- Solvatochromic Shifts in UV-Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide. (2016) (17)
- MP2 correlation effects upon the electronic and vibrational properties of polyyne (2001) (17)
- Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT. (2017) (17)
- Thiodiketopiperazines with two spirocyclic centers extracted from Botryosphaeria mamane, an endophytic fungus isolated from Bixa orellana L. (2019) (17)
- A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules (2012) (17)
- On the absorption spectra of recently synthesized carbonyl dyes: TD-DFT insights. (2010) (17)
- TD-DFT study of the pKa∗ for coumarins (2013) (17)
- Bidirectional Solvatofluorochromism of a Pyrrolo[3,2-b]pyrrole–Diketopyrrolopyrrole Hybrid (2018) (17)
- Fluorescein isothiocyanate: Molecular characterization by theoretical calculations (2008) (17)
- Investigating the properties of PODIPYs (phosphorus-dipyrromethene) with ab initio tools. (2016) (17)
- Synthesis and Photophysical Properties of Novel Donor-Acceptor N-(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their Difluoroboranyl Derivatives. (2016) (17)
- Synthesis, structure and photophysical properties of NIR aza-BODIPYs with F/N3/NH2 groups at 1,7-positions (2017) (17)
- Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies? (2019) (16)
- Interplay between hydroxyl radical attack and H-bond stability in guanine–cytosine (2012) (16)
- Assessment of PBE0 for Evaluating the Absorption Spectra of Carbonyl Molecules (2006) (16)
- An investigation on the second-order nonlinear optical response of cationic bipyridine or phenanthroline iridium(iii) complexes bearing cyclometallated 2-phenylpyridines with a triphenylamine substituent. (2018) (16)
- Theoretical Study of Dehydrogenation Effects upon the First Hyperpolarizability of Polyphosphinoborane (2004) (16)
- Voltammetry coupled to mass spectrometry in the presence of isotope 18O labeled water for the prediction of oxidative transformation pathways of activated aromatic ethers: acebutolol. (2013) (16)
- Solvatomagnetic Comparison Method: A Proper Quantification of Solvent Hydrogen-Bond Basicity. (2014) (16)
- Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies. (2020) (16)
- An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate C^N^C Ligand (2017) (16)
- Electronic first hyperpolarizability of polymethineimine chains with donor and acceptor groups (1996) (16)
- Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models (2014) (15)
- Impact of Heteroatom Substitution on Dual-State Emissive Rigidified 2-(2'-hydroxyphenyl)benzazole Dyes: Towards Ultra-Bright ESIPT Fluorophores. (2020) (15)
- Singlet oxygen generation properties of isometrically dibromated thienyl-containing aza-BODIPYs. (2016) (15)
- Comparison of microhydration methods: protonated glycine as a working example. (2011) (15)
- Synthesis and Characterization of Ruffled Phosphorus meso‐Ester Corroles (2017) (15)
- Writing and erasing hidden optical information on covalently modified cellulose paper. (2016) (15)
- Comparative studies of new pyranylidene-based sensitizers bearing single or double anchoring groups for dye-sensitized solar cells (2020) (15)
- A UV/VIS spectra investigation of pH‐sensitive dyes using time‐dependent density functional theory (2010) (15)
- Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules. (2020) (15)
- Charge-transfer in quasilinear push-pull polyene chains (2013) (15)
- Thermally Activated Delayed Fluorescence Emitters with Intramolecular Proton Transfer for High Luminance Solution-Processed Organic Light-Emitting Diodes. (2021) (15)
- Synthesis of NIR naphthyl-containing aza-BODIPYs and measure of the singlet oxygen generation (2015) (15)
- Electrochemical synthesis and characterisation of alternating tripyridyl-dipyrrole molecular strands with multiple nitrogen-based donor-acceptor binding sites. (2010) (14)
- Persistent Organic Room-Temperature Phosphorescence in Cyclohexane-trans-1,2- Bisphthalimide Derivatives: the Dramatic Impact of Heterochiral vs. Homochiral Interactions. (2020) (14)
- Investigating the optical properties of BOIMPY dyes using ab initio tools. (2017) (14)
- Synthesis and properties of novel pyranylidene-based organic sensitizers for dye-sensitized solar cells (2019) (14)
- Time-Dependent Density Functional Theory: A Tool to Explore Excited States (2015) (14)
- Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs (2016) (14)
- Excited states of ladder-type π-conjugated dyes with a joint SOS-CIS(D) and PCM-TD-DFT approach. (2015) (14)
- Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles. (2013) (14)
- Minor Pyranonaphthoquinones from the Apothecia of the Lichen Ophioparma ventosa. (2016) (14)
- Coumarin‐Phosphine‐Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations (2016) (14)
- Ab initio band structure of polymethineimine isomers (1998) (14)
- Coumarin‐Phosphine‐Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations (2016) (14)
- Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands (2018) (14)
- Synthesis of Bis(arylethynyl)pyrrolo[3,2-b]pyrroles and Effect of Intramolecular Charge Transfer on Their Photophysical Behavior. (2018) (14)
- Elektronische Kommunikation zwischen zwei [10]Cycloparaphenylenen und Bisazafulleren (C59N)2 induziert durch kooperative Komplexierung (2018) (14)
- Full cLR-PCM calculations of the solvatochromic effects on emission energies. (2014) (13)
- A TD-DFT investigation of UV spectra of pyranoidic dyes: a NCM vs PCM comparison (2007) (13)
- “Iridium effect” in cyclometalated iridium complexes for p-type dye sensitized solar cells (2019) (13)
- Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models. (2017) (13)
- An extended excited-state intramolecular proton transfer (ESIPT) emitter for random lasing applications. (2018) (13)
- Vibronic spectra of organic electronic chromophores (2014) (13)
- A theoretical Spectroscopy investigation of oxosumanenes (2012) (13)
- Versatile synthesis of α-fused BODIPY displaying intense absorption in the NIR region and high electron affinity (2018) (13)
- Modelling excitation energy transfer in covalently linked molecular dyads containing a BODIPY unit and a macrocycle. (2018) (13)
- Copolymerization Effects upon the Second-Order NLO Responses of Polyacetylene/Polymethineimine (2003) (13)
- A theoretical elucidation of the mechanism of tuneable fluorescence in a full-colour emissive ESIPT dye. (2019) (13)
- Searching for new borondifluoride β-diketonate complexes with enhanced absorption/emission properties using ab initio tools (2018) (13)
- Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies. (2021) (13)
- Interplay between solvent models and predicted optical spectra: A TD-DFT study of 7-OH-coumarin (2013) (13)
- Combined TD-DFT-SOS-CIS(D) Study of BOPHY Derivatives with Potential Application in Biosensing. (2017) (13)
- High-field and benchtop NMR spectroscopy for the characterization of new psychoactive substances. (2021) (13)
- A DFT study of magnetic interactions in photoswitchable systems (2012) (13)
- Mono- and Diplatinum Polyynediyl Complexes as Potential Push–Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties (2018) (13)
- Exploring the excited-states of squaraine dyes with TD-DFT, SOS-CIS(D) and ADC(2) (2017) (13)
- Spectral Signatures of Perylene Diimide Derivatives: Insights From Theory (2013) (13)
- Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models. (2021) (12)
- Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)] (2000) (12)
- Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes (2015) (12)
- Ab Initio Investigation of the Structures and Properties of Polyaminoborane (2004) (12)
- Electronic and vibrational first hyperpolarizabilities of polymethineimine oligomers (2000) (12)
- Exploratory Pariser-Parr-Pople investigation of the static first hyperpolarizability of polymethineimine chains (1996) (12)
- The voltage-sensitive dye RH421 detects a Na+,K+-ATPase conformational change at the membrane surface. (2017) (12)
- Stepwise hydration of protonated proline. (2008) (12)
- Contrasted photochromic and luminescent properties in dinuclear Pt(ii) complexes linked through a central dithienylethene unit. (2016) (12)
- Analytic ab initio determination of the IR intensities in stereoregular polymers (2003) (12)
- Correction: Synthesis and properties of push–pull porphyrins as sensitizers for NiO based dye-sensitized solar cells (2015) (12)
- Attochemistry: Is Controlling Electrons the Future of Photochemistry? (2021) (12)
- How To Make Nitroaromatic Compounds Glow: Next‐Generation Large X‐Shaped, Centrosymmetric Diketopyrrolopyrroles (2020) (12)
- Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations (2012) (12)
- Influence of the Nature of the Amino Group in Highly Fluorescent Difluoroborates Exhibiting Intramolecular Charge Transfer. (2018) (12)
- Correction: Synthesis and properties of push–pull porphyrins as sensitizers for NiO based dye-sensitized solar cells (2015) (12)
- On the photochromic properties of dithienylethenes grafted on gold clusters (2012) (12)
- Dual fluorescence in strap ESIPT systems: a theoretical study. (2019) (12)
- Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model. (2015) (12)
- Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples (2003) (12)
- Linear phosphorus-boron chains : Model system with huge electronic first hyperpolarizability (2005) (11)
- An ab initio investigation of photoswitches adsorbed onto metal oxide surfaces: the case of donor–acceptor Stenhouse adduct photochromes on TiO2 anatase (2017) (11)
- Ground‐ and Excited‐State Symmetry Breaking and Solvatofluorochromism in Centrosymmetric Pyrrolo[3,2‐ b ]pyrroles Possessing two Nitro Groups (2020) (11)
- A TD-DFT investigation of the visible spectra of fluoro-anthraquinones (2007) (11)
- A Joint Theoretical and Experimental Study of the Behavior of the DIDS Inhibitor and its Derivatives. (2016) (11)
- Exceptional stability of azacalixphyrin and its dianion. (2014) (11)
- Correction to “Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory” (2012) (11)
- Molecular orbital expressions for approximate uncoupled Hartree-Fock second hyperpolarizabilities. A Pariser-Parr-Pople assessment for model polyacetylene chains (1995) (11)
- Phosphorescent platinum(II) complexes bearing pentafluorosulfanyl substituted cyclometalating ligands (2017) (11)
- Controlling the emission in flexibly-linked (N^C^N)platinum dyads. (2017) (11)
- On the basis set convergence of TD-DFT oscillator strengths: Dinitrophenylhydrazones as a case study (2007) (11)
- Understanding the tautomerism in azacalixphyrins. (2016) (11)
- Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. (2014) (11)
- N-confused porphyrin tautomers: lessons from density functional theory. (2015) (11)
- Optical signatures of borico dyes: a TD-DFT analysis (2014) (10)
- Full ring closing in a diarylethene hexamer: insights from theory. (2013) (10)
- Intriguing C-HCu interactions in bis-(phenanthroline)Cu(i) redox mediators for dye-sensitized solar cells. (2018) (10)
- A luminescent [Pd4Ru8]24+ supramolecular cage. (2018) (10)
- Direct and indirect effects of dispersion interactions on the electric properties of weakly bound complexes. (2015) (10)
- Dye-Sensitized Photoelectrosynthesis Cells for Benzyl Alcohol Oxidation Using a Zinc Porphyrin Sensitizer and TEMPO Catalyst (2021) (10)
- Ab initio assessment of the first hyperpolarizability of saturated and unsaturated polyaminoborane/polyphosphinoborane copolymers. (2005) (10)
- Highly Cooperative Photoswitching in Dihydropyrene Dimers (2020) (10)
- Modeling excitation energy transfer in multi-BODIPY architectures. (2017) (10)
- Dual Solution-/Solid-State Emissive Excited-State Intramolecular Proton Transfer (ESIPT) Dyes: A Combined Experimental and Theoretical Approach. (2021) (10)
- Parameterization of the ReaxFF reactive force field for a proline‐catalyzed aldol reaction (2016) (10)
- An ab initio simulation of the UV/visible spectra of N-benzylideneaniline dyes (2009) (10)
- Linear and Nonlinear Optics Properties of Polyphosphazene/Polynitrile Alternating Copolymers. (2005) (10)
- A panchromatic, near infrared Ir(III) emitter bearing a tripodal C^N^C ligand as a dye for dye-sensitized solar cells (2018) (10)
- Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules. (2019) (10)
- A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI (2008) (10)
- Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne (2005) (10)
- New cyanine dyes or not? Theoretical insights for model chains. (2011) (10)
- Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications (2022) (10)
- How accurate are EOM-CC4 vertical excitation energies? (2021) (10)
- The Remarkable Hyperchromicity of Ketohydrazone Dyes and Pigment Lakes Derived from 4-Morpholino-2-naphthol (2013) (9)
- Effiziente lichtinduzierte pKa‐Modulation, gekoppelt mit basenkatalysierter Photochromie (2018) (9)
- Modelling the photochrome-TiO2 interface with Bethe-Salpeter and TD-DFT methods (2019) (9)
- Convergence of exchange lattice summations in direct-space polymer calculations (2002) (9)
- Superior performance of range-separated hybrid functionals for describing σ* ← σ UV-vis signatures of three-electron two-center anions. (2012) (9)
- Effects of chemical substitutions on the properties of azacalixphyrins: a first-principles study. (2016) (9)
- Perfluorocyclohexene bridges in inverse DiArylEthenes: synthesis through Pd-catalysed C-H bond activation, experimental and theoretical studies on their photoreactivity. (2013) (9)
- Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems (2002) (9)
- Nature of the excited states in large photochromic dimers: A TD-DFT examination (2011) (9)
- Azacalixphyrins as NIR photoacoustic contrast agents. (2018) (9)
- NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects (2005) (9)
- An ab initio simulation of a dithienylethene/phenoxynaphthacenequinone photochromic hybrid (2011) (9)
- Theoretical spectroscopy of BASHY dyes (2016) (9)
- Chapter 7 - The derivation of size parameters for the SAFT–VR equation of state from quantum mechanical calculations (2006) (9)
- Asymmetrical 1,3‐Bis(heteroazolyl)benzene Platinum Complexes with Tunable Second‐Order Non‐Linear Optical Properties (2016) (9)
- Modeling the Photochrome-TiO2 Interface with Bethe-Salpeter and Time-Dependent Density Functional Theory Methods. (2017) (9)
- Chiral Near-Infrared Fluorophores by Self-Promoted Oxidative Coupling of Cationic Helicenes with Amines / Enamines. (2021) (9)
- Controlling the canonical/zwitterionic balance through intramolecular proton transfer: a strategy for vapochromism (2018) (9)
- Design of hybrid conjugates based on chemical similarity (2013) (8)
- The photochemistry of inverse dithienylethene switches understood. (2014) (8)
- Multi-stage redox systems based on Dicationic P-containing Polycyclic Aromatic Hydrocarbons. (2019) (8)
- Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers (2003) (8)
- Synthesis, Characterization, and Optoelectronic Properties of Iridium Complexes Bearing Nonconjugated Six-Membered Chelating Ligands. (2018) (8)
- Excited state intramolecular proton transfer in julolidine derivatives: an ab initio study. (2018) (8)
- Ultrafast Excited-State Dynamics in Cyclometalated Ir(III) Complexes Coordinated with Perylenebisimide and Its π-Radical Anion Ligands (2017) (8)
- Theoretical investigation of the photochromic properties of [2.2]paracyclophane-bridged imidazole dimers and bis(imidazole) dimers (2017) (8)
- Tuning the NLO properties of polymethineimine chains by chemical substitution (2013) (8)
- Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles (2016) (8)
- Benzothiophene or benzofuran bridges in diaryl ethenes: two-step access by pd-catalyzed C-H activation and theoretical/experimental studies on their photoreactivity. (2014) (8)
- Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles. (2019) (8)
- Is energy transfer limiting multiphotochromism? answers from ab initio quantifications. (2017) (8)
- H-atom loss and migration in hydrogen-rich peptide cation radicals: The role of chemical environment (2015) (8)
- 3,4-Dideoxy-3,3,4,4-tetrafluoro- and 4-OH epimeric 3-deoxy-3,3-difluoro-α-GalCer analogues: Synthesis and biological evaluation on human iNKT cells stimulation. (2019) (8)
- Quantum mechanical investigations on the role of neutral and negatively charged enamine intermediates in organocatalyzed reactions (2014) (8)
- Fluorescent 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) borate complexes: synthesis, optical properties, and theoretical calculations (2014) (8)
- The impact of the heteroatom in a five-membered ring on the photophysical properties of difluoroborates (2019) (8)
- Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene (2008) (8)
- Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(ii) complexes. (2018) (7)
- Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution. (2015) (7)
- Fused bis-azacalixphyrin that reaches NIR-II absorptions. (2019) (7)
- Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes (2020) (7)
- Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions (2016) (7)
- Hemi-indigo photochroms: A theoretical investigation (2007) (7)
- A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems. (2021) (7)
- Molecular Tweezers in Host–Guest Complexes: A Computational Study through a DFT-D Approach (2012) (7)
- Access to Chiral Rigid Hemicyanine Fluorophores from Tröger Bases and α-Imino Carbenes. (2020) (7)
- Competitive direct vs. indirect photochromism dynamics of constrained inverse dithienylethene molecules. (2014) (7)
- High-Performance Optical Power Limiting Filters at Telecommunication Wavelengths: When Aza-BODIPY Dyes Bond to Sol–Gel Materials (2020) (7)
- A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4. (2022) (7)
- Dual‐State Emissive π‐Extended Salicylaldehyde Fluorophores: Synthesis, Photophysical Properties and First‐Principle Calculations (2021) (7)
- Mutagenic effects induced by the attack of NO2 radical to the guanine-cytosine base pair (2015) (7)
- How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights (2015) (7)
- Synthesis of nitro-aryl functionalised 4-amino-1,8-naphthalimides and their evaluation as fluorescent hypoxia sensors. (2020) (7)
- Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation (2011) (7)
- Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects (2005) (7)
- Optical properties of V-shaped bis-coumarins: Ab initio insights (2016) (7)
- Merging polyacenes and cationic helicenes: from weak to intense chiroptical properties in the far red region† (2019) (7)
- Does Twisted π-Conjugation Framework Always Induce Efficient Intersystem Crossing? A Case Study with Benzo[b]- and [a]Phenanthrene-Fused BODIPY Derivatives and Identification of a Dark State. (2021) (6)
- NLO responses of small polymethineimine oligomers: A CCSD(T) study (2007) (6)
- Spectroscopic and electrochemical properties of ruthenium complexes with photochromic triarylamine–dithienylethene–acetylide ligands (2016) (6)
- Synthesis and spectral properties of non-symmetrical red and near IR emitter dibenzoBODIPYs (2018) (6)
- A curve-crossing model to rationalize and optimize diarylethene dyads† †Electronic supplementary information (ESI) available: Analytic expression for the energies of Fig. 3, complete table of tilt values for the hetero-dyads, orbital considerations for selected systems. See DOI: 10.1039/c5sc01960e (2015) (6)
- Solvent effects on the geometry and first hyperpolarizability of polymethineimine (2004) (6)
- Electrochemical Ring-Opening and -Closing of a Spiropyran (2021) (6)
- Modelling the acidochromism of pyridylazulenes (2008) (6)
- Substitution effects on the optical spectra of diarylethene photochroms: ab initio insights (2010) (6)
- Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look (2014) (6)
- Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile (2005) (6)
- Photoinduced electron transfer in supramolecular ruthenium-porphyrin assemblies. (2017) (6)
- Ethynylene-analogues of hemicurcuminoids: Synthesis and ground- and excited properties of their boron difluoride complexes (2017) (6)
- Molecular Engineering of Efficient Dyes for p-Type Semiconductor Sensitization (2014) (6)
- Electronic Communication in Pyrrolo[3,2-b ]pyrroles Possessing Sterically Hindered Aromatic Substituents (2019) (6)
- Key building block of photoresponsive biomimetic systems. (2011) (6)
- Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of Density Functional Theory Results. (2019) (6)
- Fe(iii)-Catalyzed synthesis of pyrrolo[3,2-b]pyrroles: formation of new dyes and photophysical studies (2019) (6)
- Dissymmetric Molecular Tweezers in Host–Guest Complexes: Internal or External Complexation? (2015) (6)
- Elucidating the Nature of Carbazole-Porphyrinoids with First-Principle Approaches. (2016) (6)
- Tuning the Spectroscopic Properties of Ratiometric Fluorescent Metal Indicators: Experimental and Computational Studies on Mag-fura-2 and Analogues. (2017) (6)
- Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations. (2011) (6)
- Synthesis and Photophysical Properties of N‐Arylated Diketopyrrolopyrroles (2018) (6)
- Long‐range effects in optimizing the geometry of stereoregular polymers—IV: Explicit determination of the helical angle (2001) (6)
- Di- vs. tetra-substituted quinonediimines: a drastic effect on coordination chemistry. (2017) (6)
- First Method for N-Arylation of Diketopyrrolopyrroles with Aryl Triflates. (2020) (5)
- TD-DFT and CC2 insights into the dual-emissive behaviour of 2-(2'-hydroxyphenyl)oxazoles core and their derivatives. (2020) (5)
- Divergent synthesis of 5',7'-difluorinated dihydroxanthene-hemicyanine fused near-infrared fluorophores. (2019) (5)
- Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach (2021) (5)
- Exposing the G-quadruplex to electric fields: the role played by telomeres in the propagation of DNA errors. (2017) (5)
- A Pd3L6 supramolecular cage incorporating photoactive [2.2]paracyclophane units (2020) (5)
- Impact of DNA environment on the intrastrand cross-link lesions: hydrogen atom release as the last step of formation of G[8-5m]T. (2013) (5)
- Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity. (2016) (5)
- Benzothiadiazole substituted aza-BODIPY dyes: two-photon absorption enhancement for improved optical limiting performances in the SWIR range. (2020) (5)
- Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups (2019) (5)
- Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study (2016) (5)
- Photoactivatable platinum(II) compounds: in search of novel anticancer drugs (2015) (5)
- Enhancement of the second-order NLO responses of boron–nitrogen oligomers by copolymerization with polyyne (2009) (5)
- Excited States of Xanthophylls Revisited: Toward the Simulation of Biologically Relevant Systems (2021) (5)
- Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives (2014) (5)
- Computing redox potentials for dyes used in p‐type dye‐sensitized solar cells (2012) (5)
- Accurate full configuration interaction correlation energy estimates for five- and six-membered rings. (2021) (5)
- Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field (2015) (5)
- Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study. (2015) (5)
- On the structures, spin states, and optical properties of titanium, platinum, and iron azacalixphyrins: a DFT study. (2017) (4)
- Noncommutative Switching of Double Spiropyrans (2020) (4)
- First principles investigation of the spectral properties of neutral, zwitterionic, and bis-cationic azaacenes. (2019) (4)
- Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues (2017) (4)
- ASSESSMENT OF THE ACCURACY OF TD-DFT ABSORPTION SPECTRA: SUBSTITUTED BENZENES (2008) (4)
- Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye (2018) (4)
- Going beyond the borders: pyrrolo[3,2-b]pyrroles with deep red emission (2021) (4)
- Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push–pull oligomers (2007) (4)
- Multiphotochromic Molecular Systems (2015) (4)
- Central substitution of azacalixphyrins: a strategy towards acidochromic NIR dyes. (2018) (4)
- Small Panchromatic and NIR Absorbers from Quinoid Zwitterions. (2020) (4)
- Blue-Emitting 2-(2'-Hydroxyphenyl)benzazole Fluorophores by Modulation of Excited-State Intramolecular Proton Transfer: Spectroscopic Studies and Theoretical Calculations. (2022) (4)
- orophores into dual emitters † (2016) (4)
- Push-pull phenoxazine-based sensitizers for p-type DSSCs: Effect of acceptor units on photovoltaic performance. (2022) (4)
- Intriguing C–H ··· Cu interactions in bis-(phenanthroline)Cu(I) redox mediators for dye-sensitized solar cells (2018) (4)
- Photostable orange-red fluorescent unsymmetrical diketopyrrolopyrrole–BF2 hybrids (2020) (4)
- Daphnanes diterpenes from the latex of Hura crepitans L. And activity against human colorectal cancer cells Caco-2. (2020) (4)
- Investigating cyclic peptides inhibiting CD2–CD58 interactions through molecular dynamics and molecular docking methods (2018) (4)
- Phosphorescent cationic iridium(iii) complexes bearing a nonconjugated six-membered chelating ancillary ligand: a strategy for tuning the emission towards the blue. (2018) (4)
- Phosphonate-Mediated Immobilization of Rhodium/Bipyridine Hydrogenation Catalysts. (2018) (3)
- Tayloring standard TDDFT approaches for computing UV/Vis transitions in thiocarbonyl chromophores (2007) (3)
- Unexpected benzimidazole ring formation from a quinoneimide species in the presence of ammonium acetate as supporting electrolyte used in the coupling of electrochemistry with mass spectrometry. (2015) (3)
- BN-Substituted coronene diimide donor–acceptor–donor triads: photophysical, (spectro)-electrochemical studies and Lewis behavior (2021) (3)
- Trans-disubstituted benzodiazaporphyrin: A promising hybrid dye between porphyrin and phthalocyanine for application in dye-sensitized solar cells (2016) (3)
- Investigation of second-order nonlinear optical responses in a series of V-shaped binuclear platinum(II) complexes. (2021) (3)
- Iron(III) coordination properties of ladanein, a flavone lead with a broad-spectrum antiviral activity (2018) (3)
- Modeling of excited state potential energy surfaces with the Bethe-Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist. (2022) (3)
- Helical donor-acceptor platinum complexes displaying dual luminescence and near-infrared circularly polarized luminescence. (2021) (3)
- 2,6‐Dihydroxyanthraquinone: an isomer of the well known alizarin dye (2006) (3)
- Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor: Joint theory/experiment investigation (2009) (3)
- Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties (2021) (2)
- Mechanistic Insights into the Photoisomerization of N,N′‐Disubstituted Indigos (2022) (2)
- 2,2-Dipicolylamino substituted 2-(2′-hydroxybenzofuranyl) benzoxazole (HBBO) derivative: Towards ratiometric sensing of divalent zinc cations (2021) (2)
- Transparent and Colorless Dye-Sensitized Solar Cells Based on Pyrrolopyrrole Cyanine Sensitizers. (2022) (2)
- Ab initio modeling of optical spectra in pH-sensitive diarylethenes (2012) (2)
- Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction (2016) (2)
- Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction (2016) (2)
- Quantitative evaluation of solvation and packing effects on the visible absorption of anthraquinone derivatives (2009) (2)
- Tuning the Emission Color of Indolo[3,2‐ b ]carbazole‐Based Boron Complexes and their Application in Organic Field Effect Transistors and Bioimaging (2020) (2)
- Boranils: Versatile Multifunctional Organic Fluorophores for Innovative Applications (2021) (2)
- Cover Picture: Using Time‐Dependent Density Functional Theory to Probe the Nature of Donor–Acceptor Stenhouse Adduct Photochromes (ChemPhysChem 12/2016) (2016) (2)
- On the versatility of electronic structures in polymethine dyes (2014) (2)
- Planar Chiral Analogues of PRODAN Based on a [2.2]Paracyclophane Scaffold: Synthesis and Photophysical Studies. (2021) (2)
- Less is more: On the effect of benzannulation on solid-state emission of difluoroborates (2021) (2)
- Stereoselective Synthesis of a Bicyclic Norsesquiterpene Backbone – A Possible Route to Nardosinane Derivatives (2013) (2)
- Versatile naphthalimide tetrazines for fluorogenic bioorthogonal labelling (2021) (2)
- Direct transformation of coumarins into orange-red emitting rhodols. (2022) (2)
- Modeling Diarylethene Excited States with Ab Initio Tools: From Model Systems to Large Multimers (2017) (2)
- Back Cover: The First Hexadithienylethene‐Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies (Chem. Eur. J. 19/2013) (2013) (2)
- Benchmarking CASPT3 vertical excitation energies. (2022) (2)
- Rationalisation of the optical signatures of nor-dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools. (2018) (2)
- Structure illumination microscopy imaging of lipid vesicles in live bacteria with naphthalimide-appended organometallic complexes (2021) (2)
- i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors (2019) (2)
- MixedN-aryl/alkyl substitution favours an unusual tautomer of near-infrared absorbing azacalixphyrins (2020) (2)
- Observation of Collective Photoswitching in Free‐Standing TATA‐Based Azobenzenes on Au(111) (2020) (2)
- Controlling the fluorescence quantum yields of benzothiazole-difluoroborates by optimal substitution (2022) (2)
- First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXα (2016) (2)
- First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXα (2016) (2)
- Effects of Chain Substitution on the Structures and Properties of Polyphosphinoborane (2004) (2)
- Straightforward metal-free synthesis of an azacalix[6]arene forming a host–guest complex with fullerene C60 (2017) (2)
- Reactivity of 4-phenylthiazoles in ruthenium catalyzed direct arylations (2019) (2)
- Asymmetric unit cell polymers with large first hyperpolarizabilities (1999) (2)
- Using Theory To Extend the Scope of Azobenzene Drugs in Chemotherapy: Novel Combinations for a Specific Delivery (2021) (2)
- Tuning the Charge Transfer in λ5-Phosphinines with Amino Substituents. (2022) (1)
- Azacalixphyrins as an innovative alternative for the free-radical photopolymerization under visible and NIR irradiation without the need of co-initiators. (2021) (1)
- Radical Cyclisation of α-Halo Aluminium Acetals: A Mechanistic Study. (2016) (1)
- Tailoring the nonlinear absorption of fluorescent dyes by substitution at a boron center (2021) (1)
- Naphthalimide-phenothiazine dyads: effect of conformational flexibility and matching of the energy of the charge-transfer state and the localized triplet excited state on the thermally activated delayed fluorescence (2022) (1)
- Ab initio studies of the lambda(max) of naphthoquinones dyes. (2007) (1)
- Ultrafast laser spectroscopy of molecular tweezers (2013) (1)
- Straightforward Access to Multifunctional π‐Conjugated P‐Heterocycles Featuring an Internal Ylidic Bond (2022) (1)
- Synthesis of heterocyclic enamine-zinc complexes as precursors of stereocontrolled substitution of nitrogen α-position (2020) (1)
- Cover Picture: Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far‐Red (Polarized) Luminescence (Chem. Eur. J. 51/2016) (2016) (1)
- 1H NMR and computational studies of the conformations in solution of one host/guest complex formed with an usnic acid tweezer and 2,4,7-trinitro-9-fluorenone (TNF) (2016) (1)
- Luminescent Molecular Switches Based on Dicationic P-Doped Polycyclic Aromatic Hydrocarbons (2020) (1)
- Characterization of new psychoactive substances by integrating benchtop NMR to multi‐technique databases (2022) (1)
- Fully zwitterionic diaminobenzoquinonediimines promoted by cyanoaromatic N-substituents (2022) (1)
- Quenching of the phosphorescence of thermally reversible photochromic naphthopyran Re(I) complexes initiated by either visible or ultraviolet radiation. (2021) (1)
- Stabilization of a 12-π electrons diamino-benzoquinonediimine tautomer. (2020) (1)
- New Carbazole-Based Sensitizers for p-Type DSSCs: Impact of the Position of Acceptor Units on Device Performance (2022) (1)
- Spectroscopic properties of mono‐ and bis‐azopyrroles (2012) (1)
- Influence of ethynyl extension on the dual-state emission properties of pyridinium-substituted ESIPT fluorophores (2022) (1)
- Switch-On Diketopyrrolopyrrole-Based Chemosensors for Cations Possessing Lewis Acid Character. (2021) (1)
- cis → trans photoisomerisation of azobenzene: a fresh theoretical look. (2021) (1)
- Probing the performances of HISS functionals for the description of excited states of molecular systems (2013) (1)
- Femtosecond spectroscopy and nonlinear optical properties of aza-BODIPY derivatives in solution. (2022) (1)
- Long-range effects in optimizing the geometry of stereoregular polymers. (1999) (1)
- Innenrücktitelbild: Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light (Angew. Chem. 24/2013) (2013) (1)
- Color-Tunable Multifunctional Excited-State Intramolecular Proton Transfer Emitter: Stimulated Emission of a Single Dye. (2022) (1)
- Reference Energies for Cyclobutadiene: Automerization and Excited States. (2022) (1)
- Structure illumination microscopy imaging of lipid vesicles in live bacteria with naphthalimide-appended organometallic complexes. (2021) (1)
- 2,2,4,6-Tetraaryl-2H-benzo[h]chromenes: The influence of electronic communication between aryl substituents on their photochromism (2021) (1)
- Cationic [6]Helicenes: Tuning (Chir)Optical Properties up to the Near Infra-Red (2022) (1)
- Hetero-Bimetallic Effect as a Route to Access Multinuclear Complexes. (2018) (1)
- Front Cover: Analyzing the Relation between Structure and Aggregation Induced Emission (AIE) Properties of Iridium(III) Complexes through Modification of Non-Chromophoric Ancillary Ligands (Eur. J. Inorg. Chem. 2/2018) (2019) (0)
- Polyaromatic hydrocarbon antennas as tools for tuning properties of push-pull difluoroborates (2023) (0)
- Nonadiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics. (2023) (0)
- Charge transfer from the carotenoid can quench chlorophyll excitation in antenna complexes of plants (2020) (0)
- Correction to "Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study". (2015) (0)
- Cover Feature: Tuning the Optical Properties of Phenanthriplatin: Towards New Photoactivatable Analogues (ChemPhotoChem 11/2017) (2017) (0)
- Coumarin‐Pyronin Hybrid Dyes: Synthesis, Fluorescence Properties and Theoretical Calculations** (2021) (0)
- A sensitive zinc probe operating via enhancement of excited-state intramolecular charge transfer. (2022) (0)
- The Kröhnke synthesis of benzo[a]indolizines revisited: towards small, red light emitters (2022) (0)
- ter formalism with polarisable continuum embedding : reconciling linear-response and state-speci fi c features † (2018) (0)
- Inside Back Cover: Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light (Angew. Chem. Int. Ed. 24/2013) (2013) (0)
- Lysosomes targeting pH activable imaging-guided photodynamic agents. (2023) (0)
- Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory (2013) (0)
- Unconventional access to a solvatochromic nickel (II) dye featuring a coordination-induced spin crossover behavior (2020) (0)
- Chapter 1 – Calculation of Hartree-Fock Energy Derivatives in Polymers (2006) (0)
- A de novo strategy for predictive crystal engineering to tune excitonic coupling (2019) (0)
- Sterically Hindered 2‐(2’‐Hydroxyphenyl)benzoxazole (HBO) Emitters: Synthesis, Spectroscopic Studies, and Theoretical Calculations (2022) (0)
- Quantum chemical modelling of Ir(III) complexes for OLEDs (Conference Presentation) (2016) (0)
- Polymethineimine Chains as New Materials Presenting Large First Hyperpolarizability (2001) (0)
- Probing the flux of mitochondrial potassium using an azacrown-diketopyrrolopyrrole based highly sensitive probe. (2022) (0)
- Reaching the 5% theoretical limit of fluorescent OLEDs with push-pull benzophospholes (2023) (0)
- Theory is back in Dyes & Pigments! (2020) (0)
- Hochkooperatives Photoschalten in Dihydropyren‐Dimeren (2020) (0)
- electron donor groups on the optical and electrochemical properties of borondi fl uoride complexes of curcuminoid derivatives : a joint theoretical and experimental study † (2017) (0)
- Understanding the unconventional tautomerism in azacalixphyrins † : Electronic supporting information (2016) (0)
- Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579 (2018) (0)
- Heck—Matsuda Arylation of Olefins Through a Bicatalytic Approach: Improved Procedures and Rationalization. (2014) (0)
- The Synthesis and Photophysical Properties of Weakly Coupled Diketopyrrolopyrroles (2021) (0)
- Pretreatment of the cockroach cercal afferent/giant interneuron synapses with nicotinoids and neonicotinoids differently affects acetylcholine and nicotine-induced ganglionic depolarizations (2013) (0)
- A comprehensive study of tetracyanobutadiene push-pull chromophores derived from γ-pyranylidene (2023) (0)
- Hetero-substituted αβ-fused BODIPY. (2022) (0)
- A theoretical investigation of microhydration of cationic amino acids (2009) (0)
- How Halogenation Impacts the Polymer Backbone Conformation: Learning from Combination of Solid‐State MAS NMR and X‐Ray Scattering (2022) (0)
- Si-doped Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties (2021) (0)
- Proton-Coupled Electron Transfer in a Pivaloyl-Substituted Dihydro-Tetraazapentacene (2023) (0)
- Infinite Polymethineimine Chains. (2017) (0)
- A theoretical investigation of microhydration of amino acids (2010) (0)
- Exploring Bethe-Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push-Pull Oligomers. (2023) (0)
- Modified Indulines: From Dyestuffs to In Vivo Theranostic Agents. (2021) (0)
- The Remarkable Hyperchromicity of Ketohydrazone Dyes and Pigment Lakes Derived from 4‐Morpholino‐2‐naphthol (Eur. J. Org. Chem. 36/2013) (2013) (0)
- A physico-chemical investigation of fluorine-enriched quinolines (2018) (0)
- Cover Feature: Design of Two‐Photon‐Excited Fluorescent Dyes Containing Fluoroborylene Groups (ChemPhotoChem 9/2019) (2019) (0)
- Structure of Electronically Reduced N-Donor Bidentate Ligands and Their Heteroleptic Four-Coordinate Zinc Complexes: A Survey of DFT Results (2018) (0)
- Confinement of the Triplet States in π‐Conjugated BODIPY Dimers Linked with Ethynylene or Butadiynylene Bridges: A Different View on the Effect of Symmetry (2022) (0)
- Straightforward access to multifunctional -conjugated P-heterocycles (2022) (0)
- Photochromism of helical chromenes (2013) (0)
- CCDC 1472769: Experimental Crystal Structure Determination (2016) (0)
- Green-Emitting 4,5-Diaminonaphthalimides in Activity-Based Probes for the Detection of Thrombin (2022) (0)
- 1 3-Fluoro-and 3 , 3-Difluoro-3 , 4-dideoxy-KRN 7000 Analogues as New 2 Potent Immunostimulator Agents : Total Synthesis and Biological 3 Evaluation in Human Invariant Natural Killer T Cells and Mice (2012) (0)
- Corrigendum: Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence. (2019) (0)
- Optical signatures of cisplatin assembled with curcuminoids: Theoretical simulations to develop novel anticancer prodrugs (2023) (0)
- IN SILICO SCREENING OF TWO‐PHOTON ABSORPTION PROPERTIES OF A LARGE SET OF BIS‐DIFLUOROBORATE‐DYES (2022) (0)
- Cost-Effective Simulations of Vibrationally-Resolved Absorption Spectra of Fluorophores with Machine-Learning-Based Inhomogeneous Broadening (2023) (0)
- Synthesis and Electron Accepting Properties of Two Di(benz[f]indenone)-Fused Tetraazaanthracene Isomers. (2022) (0)
- A platinum(II)-napthalimide probe for sub-cellular imaging of bacteria (2020) (0)
- Coordination-enhanced photochromism in dysprosium dinuclear complexes with photomodulated single-molecule magnet behavior (2020) (0)
- Quantum Mechanical and ReaxFF-Based Studies of the Intramolecular Investigations on the Iminium-Enamine Conversion in a Proline Catalyzed Reaction (2012) (0)
- Computational Photochemistry (2019) (0)
- Excited state potential energy surfaces of N-phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT. (2023) (0)
- Environmental effects on the electronic structure of peptide radical cations (2013) (0)
- Title Boron Difluoride Curcuminoid Fluorophores with Enhanced Two-Photon Excited Fluorescence Emission and Versatile Living-Cell Imaging Properties Permalink (2016) (0)
- Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality. (2022) (0)
- Embedded many-body perturbation theory for organic and hybrid disordered systems (2018) (0)
- A luminescent [Pd₄Ru₈]²⁴⁺ supramolecular cage (2018) (0)
- A Platinum(II) Based Correlative Probe for Bacteria (2019) (0)
- University of Groningen General Principles for the Design of Visible-Light-Responsive Photoswitches (2020) (0)
- Chiral Near‐Infrared Fluorophores by Self‐Promoted Oxidative Coupling of Cationic Helicenes with Amines/Enamines (0)
- Cover Feature: Synthesis of Nitro‐Aryl Functionalised 4‐Amino‐1,8‐Naphthalimides and Their Evaluation as Fluorescent Hypoxia Sensors (Chem. Eur. J. 44/2020) (2020) (0)
- Unprecedented Coumarin-Pyronin Hybrid Dyes: Synthesis, Fluorescence Properties and Theoretical Calculations (0)
- Heteroaryl-Substituted bis-Anils: Aggregation-Induced Emission (AIE) Derivatives with Tunable ESIPT Emission Color and pH Sensitivity. (2022) (0)
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What Schools Are Affiliated With Denis Jacquemin?
Denis Jacquemin is affiliated with the following schools:
