- Home
- Publications
- Publication Search
- Publication Details
Title
Dye chemistry with time-dependent density functional theory
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 28, Pages 14334-14356
Publisher
Royal Society of Chemistry (RSC)
Online
2014-01-31
DOI
10.1039/c3cp55336a
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Design and Characterization of Molecular Nonlinear Optical Switches
- (2013) Frédéric Castet et al. ACCOUNTS OF CHEMICAL RESEARCH
- TD-DFT study of the for coumarins
- (2013) Ymène Houari et al. CHEMICAL PHYSICS LETTERS
- Theoretical analysis of an all-photonic multifunctional molecular logic device: Using TD-DFT//DFT to assess photochromic activity of multimeric photochrome
- (2013) Kellon A.A. Belfon et al. CHEMICAL PHYSICS LETTERS
- Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives
- (2013) Katsuki Okuno et al. CHEMICAL PHYSICS LETTERS
- Charge-transfer in quasilinear push–pull polyene chains
- (2013) Fréderic B. Anne et al. CHEMICAL PHYSICS LETTERS
- Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
- (2013) Agisilaos Chantzis et al. CHEMICAL PHYSICS LETTERS
- Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells
- (2013) Aswani Yella et al. CHEMISTRY OF MATERIALS
- The First Hexadithienylethene-Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies
- (2013) Lucie Ordronneau et al. CHEMISTRY-A EUROPEAN JOURNAL
- QM/MM Study on the Light Emitters of Aequorin Chemiluminescence, Bioluminescence, and Fluorescence: A General Understanding of the Bioluminescence of Several Marine Organisms
- (2013) Shu-Feng Chen et al. CHEMISTRY-A EUROPEAN JOURNAL
- Systematic color tuning of a family of luminescent azole-based organoboron compounds suitable for OLED applications
- (2013) Paul Kiprof et al. DALTON TRANSACTIONS
- Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study
- (2013) Anna Zakrzewska et al. DYES AND PIGMENTS
- Spectral signatures of thieno[3,4-b]pyrazines: Theoretical interpretations and design of improved structures
- (2013) José Pédro Céron-Carrasco et al. DYES AND PIGMENTS
- Effect of 3,5-Disubstitution on the Optical Properties of Luminescent 2-(2′-Hydroxyphenyl)benzoxazoles and Their Borate Complexes
- (2013) Julien Massue et al. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
- Tuning color variation in grape anthocyanins at the molecular scale
- (2013) Laura Rustioni et al. FOOD CHEMISTRY
- QM/MM Structural and Spectroscopic Analysis of the Di-iron(II) and Di-iron(III) Ferroxidase Site in M Ferritin
- (2013) Travis V. Harris et al. INORGANIC CHEMISTRY
- TD-DFT benchmarks: A review
- (2013) Adèle D. Laurent et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Theory and calculation for the electronic coupling in excitation energy transfer
- (2013) Zhi-Qiang You et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules
- (2013) Stefan Grimme JOURNAL OF CHEMICAL PHYSICS
- Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method
- (2013) Noriyuki Minezawa JOURNAL OF CHEMICAL PHYSICS
- Boranil and Related NBO Dyes: Insights From Theory
- (2013) Siwar Chibani et al. Journal of Chemical Theory and Computation
- Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT
- (2013) Azzam Charaf-Eddin et al. Journal of Chemical Theory and Computation
- Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory
- (2013) Barry Moore et al. Journal of Chemical Theory and Computation
- Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
- (2013) Miquel Huix-Rotllant et al. Journal of Chemical Theory and Computation
- On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor
- (2013) Ciro A. Guido et al. Journal of Chemical Theory and Computation
- TDDFT Calculations of Electronic Spectra of Benzoxazoles Undergoing Excited State Proton Transfer
- (2013) Y. Syetov JOURNAL OF FLUORESCENCE
- A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing
- (2013) Mingzhen Zhang et al. JOURNAL OF FLUORESCENCE
- A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2′-Hydroxyphenyl) Imidazole Derivatives
- (2013) Vikas S. Padalkar et al. JOURNAL OF FLUORESCENCE
- Initial Processes of Proton Transfer in Salicylideneaniline Studied by Time-Resolved Photoelectron Spectroscopy
- (2013) Taro Sekikawa et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics
- (2013) Kȩstutis Aidas et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects
- (2013) Thibaud Etienne et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid
- (2013) Seigo Hayaki et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence
- (2013) Qi Ou et al. Journal of Physical Chemistry C
- Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State
- (2013) Eduard V. Ganin et al. Journal of Physical Chemistry C
- Molecular Design of UV–vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
- (2013) Xiaogang Liu et al. Journal of Physical Chemistry C
- Confinement Effects on UV–Visible Absorption Spectra: β-Carotene Inside Carbon Nanotube as a Test Case
- (2013) Gregorio García et al. Journal of Physical Chemistry Letters
- Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
- (2013) Tangui Le Bahers et al. Journal of Physical Chemistry Letters
- An All-Photonic Molecule-Based Parity Generator/Checker for Error Detection in Data Transmission
- (2013) Magnus Bälter et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Association Dynamics and Linear and Nonlinear Optical Properties of an N-Acetylaladanamide Probe in a POPC Membrane
- (2013) N. Arul Murugan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A tetraphenylethene-decorated BODIPY monomer/dimer with intense fluorescence in various matrices
- (2013) Zhensheng Li et al. NEW JOURNAL OF CHEMISTRY
- UV–vis spectroscopy of the coupling products of the palladium-catalyzed C–H arylation of the BODIPY core
- (2013) Lina Wang et al. PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
- Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT
- (2013) Éric Brémond et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools
- (2013) Alessandro Biancardi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT
- (2013) Boris Le Guennic et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Methodological keys for accurate simulations
- (2013) Ymène Houari et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A theoretical study of the photochemistry of indigo in its neutral and dianionic (leucoindigo) forms
- (2013) Miquel Moreno et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes
- (2013) Ymène Houari et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A BODIPY fluorescent probe with selective response for hypochlorous acid and its application in cell imaging
- (2013) Lizhi Gai et al. SENSORS AND ACTUATORS B-CHEMICAL
- Excited state intramolecular proton transfer (ESIPT) in 2-(2′-hydroxyphenyl)benzoxazole and its naphthalene-fused analogs: A TD-DFT quantum chemical study
- (2013) Hossein Roohi et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging
- (2013) Julien Massin et al. Chemical Science
- Revisiting the optical signatures of BODIPY with ab initio tools
- (2013) Siwar Chibani et al. Chemical Science
- Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design
- (2013) Cai-Rong Zhang et al. Computational and Theoretical Chemistry
- Photochromic and nonlinear optical properties of fulgides: A density functional theory study
- (2013) Alejandro J. Garza et al. Computational and Theoretical Chemistry
- A highly selective and ratiometric fluorescent sensor for relay recognition of zinc(ii) and sulfide ions based on modulation of excited-state intramolecular proton transfer
- (2013) Lijun Tang et al. RSC Advances
- Single Molecule Multiphotochromism with Diarylethenes
- (2012) Aurélie Perrier et al. ACCOUNTS OF CHEMICAL RESEARCH
- Electrochemistry and Electrogenerated Chemiluminescence of BODIPY Dyes
- (2012) Alexander B. Nepomnyashchii et al. ACCOUNTS OF CHEMICAL RESEARCH
- Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations
- (2012) Antonio Monari et al. ACCOUNTS OF CHEMICAL RESEARCH
- First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives
- (2012) Frédéric Labat et al. ACCOUNTS OF CHEMICAL RESEARCH
- Progress in Time-Dependent Density-Functional Theory
- (2012) M.E. Casida et al. Annual Review of Physical Chemistry
- Highly solvatochromic fluorescent naphthalimides: Design, synthesis, photophysical properties and fluorescence switch-on sensing of ct-DNA
- (2012) Subhendu Sekhar Bag et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(i) complex
- (2012) Hiroyuki Nitadori et al. CHEMICAL COMMUNICATIONS
- Full ring closing in a diarylethene hexamer: insights from theory
- (2012) Aurélie Perrier et al. CHEMICAL COMMUNICATIONS
- Benzene-fused BODIPYs: synthesis and the impact of fusion mode
- (2012) Yong Ni et al. CHEMICAL COMMUNICATIONS
- The calculations of excited-state properties with Time-Dependent Density Functional Theory
- (2012) Carlo Adamo et al. CHEMICAL SOCIETY REVIEWS
- Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes
- (2012) Jun-Ling Jin et al. CHEMPHYSCHEM
- Photophysical properties of iminopyrrolyl boron complexes: A DFT interpretation
- (2012) Maria José Calhorda et al. DALTON TRANSACTIONS
- Access to a large stokes shift in functionalized fused coumarin derivatives by increasing the geometry relaxation upon photoexcitation: An experimental and theoretical study
- (2012) Dandan Huang et al. DYES AND PIGMENTS
- Efficient Förster Resonance Energy Transfer in 1,2,3-Triazole Linked BODIPY-Zn(II) Meso-tetraphenylporphyrin Donor–Acceptor Arrays
- (2012) Matthew J. Leonardi et al. INORGANIC CHEMISTRY
- Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory
- (2012) A. R. G. Smith et al. INORGANIC CHEMISTRY
- Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples
- (2012) Denis Jacquemin et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Exciton transport in thin-film cyanine dye J-aggregates
- (2012) Stéphanie Valleau et al. JOURNAL OF CHEMICAL PHYSICS
- Vibronic coupling in asymmetric bichromophores: Theory and application to diphenylmethane
- (2012) Ben Nebgen et al. JOURNAL OF CHEMICAL PHYSICS
- Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach
- (2012) David Casanova JOURNAL OF CHEMICAL PHYSICS
- The implementation of a self-consistent constricted variational density functional theory for the description of excited states
- (2012) Tom Ziegler et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+
- (2012) Sergey I. Bokarev et al. JOURNAL OF CHEMICAL PHYSICS
- General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
- (2012) Yves A. Bernard et al. JOURNAL OF CHEMICAL PHYSICS
- Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes
- (2012) Pratibha Dev et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical and numerical assessments of spin-flip time-dependent density functional theory
- (2012) Zhendong Li et al. JOURNAL OF CHEMICAL PHYSICS
- An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor–Acceptor Dye Assisted by Resonance Raman Spectroscopy
- (2012) Stephan Kupfer et al. Journal of Chemical Theory and Computation
- Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study
- (2012) Shu-Feng Chen et al. Journal of Chemical Theory and Computation
- Spectral “Fine” Tuning in Fluorescent Proteins: The Case of the GFP-Like Chromophore in the Anionic Protonation State
- (2012) Pietro Amat et al. Journal of Chemical Theory and Computation
- Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
- (2012) Agisilaos Chantzis et al. Journal of Chemical Theory and Computation
- On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes
- (2012) Siwar Chibani et al. Journal of Chemical Theory and Computation
- Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory
- (2012) Björn Baumeier et al. Journal of Chemical Theory and Computation
- Verdict: Time-Dependent Density Functional Theory “Not Guilty” of Large Errors for Cyanines
- (2012) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Benchmarking the Starting Points of the GW Approximation for Molecules
- (2012) Fabien Bruneval et al. Journal of Chemical Theory and Computation
- The GW-Method for Quantum Chemistry Applications: Theory and Implementation
- (2012) M. J. van Setten et al. Journal of Chemical Theory and Computation
- TD-DFT Assessment of Functionals for Optical 0–0 Transitions in Solvated Dyes
- (2012) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: The PYP and GFP chromophores
- (2012) Malin Uppsten et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- On the importance of excited state dynamic response electron correlation in polarizable embedding methods
- (2012) Janus J. Eriksen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Synthesis, characterization and photoluminescence properties of strong fluorescent BF2 complexes bearing (2-quinolin-2-yl)phenol ligands
- (2012) Ru-Zheng Ma et al. JOURNAL OF FLUORINE CHEMISTRY
- Analysis of indolylfulgide spectral properties using time dependent density functional theory
- (2012) Michael B. Tsinberg et al. JOURNAL OF LUMINESCENCE
- Donor–acceptor dyes incorporating a stable dibenzosilole π-conjugated spacer for dye-sensitized solar cells
- (2012) Md. Akhtaruzzaman et al. JOURNAL OF MATERIALS CHEMISTRY
- Structure–property relationship of naphthalene based donor–π–acceptor organic dyes for dye-sensitized solar cells: remarkable improvement of open-circuit photovoltage
- (2012) Fan Yang et al. JOURNAL OF MATERIALS CHEMISTRY
- Electronic structures and optical properties of organic dye sensitizer NKX derivatives for solar cells: A theoretical approach
- (2012) Cai-Rong Zhang et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Geometry Relaxation-Induced Large Stokes Shift in Red-Emitting Borondipyrromethenes (BODIPY) and Applications in Fluorescent Thiol Probes
- (2012) Yinghui Chen et al. JOURNAL OF ORGANIC CHEMISTRY
- Tuning the optical properties of dithienylethenes: Theoretical insights
- (2012) Arnaud Fihey et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
- What Is the Best DFT Functional for Vibronic Calculations? A Comparison of the Calculated Vibronic Structure of the S1–S0 Transition of Phenylacetylene with Cavity Ringdown Band Intensities
- (2012) Gary V. Lopez et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic Excitations in Epicocconone Analogues: TDDFT Methodological Assessment Guided by Experiment
- (2012) Olga A. Syzgantseva et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.
- (2012) Fabien Lachaud et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Visible Absorption and Fluorescence Spectroscopy of Conformationally Constrained, Annulated BODIPY Dyes
- (2012) Noël Boens et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Functional Assessment for Predicting Charge-Transfer Excitations of Dyes in Complexed State: A Study of Triphenylamine–Donor Dyes on Titania for Dye-Sensitized Solar Cells
- (2012) Pratibha Dev et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Peek at the Potential Energy Surfaces of the LSSmKate1 and LSSmKate2 Proteins
- (2012) Carlos Randino et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Energy Flow in the Cryptophyte PE545 Antenna Is Directed by Bilin Pigment Conformation
- (2012) Carles Curutchet et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Correction to “Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory”
- (2012) Ilaria Ciofini et al. Journal of Physical Chemistry C
- D–D−π–A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation
- (2012) Supawadee Namuangruk et al. Journal of Physical Chemistry C
- A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D–A Type Copolymers
- (2012) Matthew E. Reish et al. Journal of Physical Chemistry C
- Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation
- (2012) Alfonso Pedone et al. Journal of Physical Chemistry C
- Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
- (2012) Ilaria Ciofini et al. Journal of Physical Chemistry C
- Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry
- (2012) Xuefei Xu et al. Journal of Physical Chemistry Letters
- Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example
- (2012) Denis Jacquemin et al. Journal of Physical Chemistry Letters
- Nonlinear Optical Molecular Switches as Selective Cation Sensors
- (2012) Benoît Champagne et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Conformationally Locked Chromophores as Models of Excited-State Proton Transfer in Fluorescent Proteins
- (2012) Mikhail S. Baranov et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- High-Performance Solution-Processed Solar Cells and Ambipolar Behavior in Organic Field-Effect Transistors with Thienyl-BODIPY Scaffoldings
- (2012) Thomas Bura et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening
- (2012) Eric Assen B. Kantchev et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- π-Fused bis-BODIPY as a candidate for NIR dyes
- (2012) Mitsunori Nakamura et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- 3,5-Bis(acetaldehyde) substituted BODIPY
- (2012) Mykola P. Shandura et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Controlling the Stepwise Closing of Identical DTE Photochromic Units with Electrochemical and Optical Stimuli
- (2012) Yves-Marie Hervault et al. ORGANIC LETTERS
- Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State?
- (2012) Isabelle Navizet et al. PHOTOCHEMISTRY AND PHOTOBIOLOGY
- Quantum chemical modeling of rhodopsin mutants displaying switchable colors
- (2012) Federico Melaccio et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+
- (2012) Thibaut Very et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- What is the “best” atomic charge model to describe through-space charge-transfer excitations?
- (2012) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Calculation of transition dipole moment in fluorescent proteins—towards efficient energy transfer
- (2012) Tamar Ansbacher et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Strategic emission color tuning of highly fluorescent imidazole-based excited-state intramolecular proton transfer molecules
- (2012) Sanghyuk Park et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Can we control the electronic energy transfer in molecular dyads through metal nanoparticles? A QM/continuum investigation
- (2012) Ambra Angioni et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data
- (2012) Nina O. C. Winter et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Many-body Green's function study of coumarins for dye-sensitized solar cells
- (2012) Carina Faber et al. PHYSICAL REVIEW B
- Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
- (2012) I. Duchemin et al. PHYSICAL REVIEW LETTERS
- The Molecular Mechanism of Thermal Noise in Rod Photoreceptors
- (2012) S. Gozem et al. SCIENCE
- ESIPT inspired fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: experimental and DFT based approach to photophysical properties
- (2012) Kiran R. Phatangare et al. TETRAHEDRON
- Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells
- (2012) Mi-Jung Lee et al. THEORETICAL CHEMISTRY ACCOUNTS
- On the photochromic properties of dithienylethenes grafted on gold clusters
- (2012) Aurélie Perrier et al. Computational and Theoretical Chemistry
- Synthesis and spectroscopic properties of bodipy dimers with effective solid-state emission
- (2012) Lizhi Gai et al. RSC Advances
- Quantum Chemistry Behind Bioimaging: Insights from Ab Initio Studies of Fluorescent Proteins and Their Chromophores
- (2011) Ksenia B. Bravaya et al. ACCOUNTS OF CHEMICAL RESEARCH
- Electrochemical and Photochemical Cyclization and Cycloreversion of Diarylethenes and Diarylethene-Capped Sexithiophene Wires
- (2011) Aleksandar Staykov et al. ACS Nano
- Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
- (2011) X. Blase et al. APPLIED PHYSICS LETTERS
- Predicting the UV–vis spectra of oxazine dyes
- (2011) Scott Fleming et al. Beilstein Journal of Organic Chemistry
- Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations
- (2011) N. Helbig et al. CHEMICAL PHYSICS
- Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
- (2011) Miquel Huix-Rotllant et al. CHEMICAL PHYSICS
- New sensing mechanisms for design of fluorescent chemosensors emerging in recent years
- (2011) Jiasheng Wu et al. CHEMICAL SOCIETY REVIEWS
- Charge transfer in organic molecules for solar cells: theoretical perspective
- (2011) Yi Zhao et al. CHEMICAL SOCIETY REVIEWS
- A Highly Selective Colorimetric and Fluorescent Probe for Cu2+ and Hg2+ Ions Based on a Distyryl BODIPY with Two Bis(1,2,3-triazole)amino Receptors
- (2011) Wen-Jing Shi et al. Chemistry-An Asian Journal
- Progress and Challenges in the Calculation of Electronic Excited States
- (2011) Leticia González et al. CHEMPHYSCHEM
- Synthesis and photophysical properties of covalently linked boron dipyrromethene dyads
- (2011) Tamanna K. Khan et al. DYES AND PIGMENTS
- Excited-state nature in benzodifuranone dyes: Insights from ab initio simulations
- (2011) José P. Cerón-Carrasco et al. DYES AND PIGMENTS
- Fluorescent coumarin derivatives with large stokes shift, dual emission and solid state luminescent properties: An experimental and theoretical study
- (2011) Lijuan Xie et al. DYES AND PIGMENTS
- Energy levels, charge injection, charge recombination and dye regeneration dynamics for donor–acceptor π-conjugated organic dyes in mesoscopic TiO2 sensitized solar cells
- (2011) Miquel Planells et al. Energy & Environmental Science
- UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study
- (2011) El Hassane Anouar et al. FOOD CHEMISTRY
- Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models
- (2011) Nanna Holmgaard List et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Absorption spectra of azobenzenes simulated with time-dependent density functional theory
- (2011) Denis Jacquemin et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The performance and relationship among range-separated schemes for density functional theory
- (2011) Kiet A. Nguyen et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT
- (2011) Ke Yang et al. JOURNAL OF CHEMICAL PHYSICS
- The polarizable embedding coupled cluster method
- (2011) Kristian Sneskov et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance
- (2011) Jie Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Spectroscopic Properties of Azobenzene-Based pH Indicator Dyes: A Quantum Chemical and Experimental Study
- (2011) Daniel Escudero et al. Journal of Chemical Theory and Computation
- Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods
- (2011) Robert Send et al. Journal of Chemical Theory and Computation
- TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
- (2011) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution
- (2011) Angelo Domenico Quartarolo et al. Journal of Chemical Theory and Computation
- A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
- (2011) Tangui Le Bahers et al. Journal of Chemical Theory and Computation
- First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells
- (2011) Saurabh Agrawal et al. JOURNAL OF MATERIALS CHEMISTRY
- 2,7-Diaminofluorene-Based Organic Dyes for Dye-Sensitized Solar Cells: Effect of Auxiliary Donor on Optical and Electrochemical Properties
- (2011) Abhishek Baheti et al. JOURNAL OF ORGANIC CHEMISTRY
- Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks
- (2011) Gilles Ulrich et al. JOURNAL OF ORGANIC CHEMISTRY
- Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes
- (2011) Xinfu Zhang et al. JOURNAL OF ORGANIC CHEMISTRY
- Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells
- (2011) Antonio Monari et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Using Molecular Dynamics and Quantum Mechanics Calculations To Model Fluorescence Observables
- (2011) Amy L. Speelman et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
- (2011) Arnfinn Hykkerud Steindal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Polarity-Sensitive Fluorescent Probes in Lipid Bilayers: Bridging Spectroscopic Behavior and Microenvironment Properties
- (2011) Giulia Parisio et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Surface-Enhanced Fluorescence within a Metal Nanoparticle Array: The Role of Solvent and Plasmon Couplings
- (2011) Ángel Sánchez-González et al. Journal of Physical Chemistry C
- Multiswitchable Acidichromic and Photochromic Bisdiarylethene. An Experimental and Theoretical Study
- (2011) Marco Cipolloni et al. Journal of Physical Chemistry C
- Interplay Between Electronic and Steric Effects in Multiphotochromic Diarylethenes
- (2011) Aurélie Perrier et al. Journal of Physical Chemistry C
- Theoretical Study of Photochromic Compounds: Part 3. Prediction of Thermal Stability
- (2011) Pansy D. Patel et al. Journal of Physical Chemistry C
- Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells
- (2011) Rocío Sánchez-de-Armas et al. Journal of Physical Chemistry C
- Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency
- (2011) Tangui Le Bahers et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
- (2011) Carles Curutchet et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Experimental and Theoretical Studies of the Photophysical Properties of 2- and 2,7-Functionalized Pyrene Derivatives
- (2011) Andrew G. Crawford et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects
- (2011) Igor Schapiro et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst
- (2011) Igor Alperovich et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore
- (2011) Ganglong Cui et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Highly selective fluorescent OFF–ON thiol probes based on dyads of BODIPY and potent intramolecular electron sink 2,4-dinitrobenzenesulfonyl subunits
- (2011) Huimin Guo et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Singlet Oxygen Generation by Novel NIR BODIPY Dyes
- (2011) Samuel G. Awuah et al. ORGANIC LETTERS
- Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case
- (2011) Xiuwen Zhou et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The role of the environment in electronic energy transfer: a molecular modeling perspective
- (2011) Benedetta Mennucci et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Diarylethene–dihydroazulene multimode photochrome: a theoretical spectroscopic investigation
- (2011) Aurélie Perrier et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1,8-naphthalimide
- (2011) Diana Cheshmedzhieva et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Photo-deactivation pathways of a double H-bonded photochromic Schiff base investigated by combined theoretical calculations and experimental time-resolved studies
- (2011) Carlos Randino et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environments
- (2011) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study
- (2011) Alessandro Biancardi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
- (2011) Francisco José Avila Ferrer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles calculation of electronic spectra of light-harvesting complex II
- (2011) Carolin König et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures
- (2011) Boris Le Guennic et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Color modeling of protein optical probes
- (2011) N. Arul Murugan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
- (2011) Rocío Sánchez-de-Armas et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Structural Heterogeneity and Quantitative FRET Efficiency Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach
- (2011) Martin Hoefling et al. PLoS One
- Practical computation of electronic excitation in solution: vertical excitation model
- (2011) Aleksandr V. Marenich et al. Chemical Science
- A study of TDDFT performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions
- (2011) Andrzej Eilmes Computational and Theoretical Chemistry
- A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
- (2011) Antonio Monari et al. Computational and Theoretical Chemistry
- New Photovoltaic Devices Based on the Sensitization of p-type Semiconductors: Challenges and Opportunities
- (2010) Fabrice Odobel et al. ACCOUNTS OF CHEMICAL RESEARCH
- Double-Layered NiO Photocathodes for p-Type DSSCs with Record IPCE
- (2010) Lin Li et al. ADVANCED MATERIALS
- Tuned Range-Separated Hybrids in Density Functional Theory
- (2010) Roi Baer et al. Annual Review of Physical Chemistry
- High efficiency dye laser with low fluorescence yield pyrromethene dyes: experimental and theoretical studies
- (2010) K. K. Jagtap et al. APPLIED PHYSICS B-LASERS AND OPTICS
- Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells
- (2010) Julien Preat et al. CHEMICAL PHYSICS
- Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation
- (2010) Denis Jacquemin et al. CHEMICAL PHYSICS
- Photochromic molecular wires: Insights from theory
- (2010) Denis Jacquemin et al. CHEMICAL PHYSICS LETTERS
- The K-band λmax values of the ultraviolet–visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach
- (2010) Shih-I Lu CHEMICAL PHYSICS LETTERS
- A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes
- (2010) Aurélie Perrier et al. CHEMICAL PHYSICS LETTERS
- Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study
- (2010) Juan Manuel Ortiz-Sánchez et al. CHEMISTRY-A EUROPEAN JOURNAL
- Intensely Fluorescent Azobenzenes: Synthesis, Crystal Structures, Effects of Substituents, and Application to Fluorescent Vital Stain
- (2010) Junro Yoshino et al. CHEMISTRY-A EUROPEAN JOURNAL
- A conceptually improved TD-DFT approach for predicting the maximum absorption wavelength of cyanine dyes
- (2010) Kamel Meguellati et al. DYES AND PIGMENTS
- A photochromic diarylethene dyad based on perylene diimide
- (2010) Wenjuan Tan et al. DYES AND PIGMENTS
- Absorption spectra of recently synthesised organic dyes: A TD-DFT study
- (2010) Denis Jacquemin et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Theoretical spectroscopy of carbocyanine dyes made accurate by frozen density correction to excitation energies obtained by TD-DFT
- (2010) Artëm E. Masunov INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
- (2010) Tamar Stein et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes
- (2010) Lars Goerigk et al. JOURNAL OF CHEMICAL PHYSICS
- Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study
- (2010) Pekka J. Aittala et al. Journal of Chemical Theory and Computation
- Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
- (2010) Mario R. Silva-Junior et al. Journal of Chemical Theory and Computation
- Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory
- (2010) Jürgen Plötner et al. Journal of Chemical Theory and Computation
- Selective photochromism and solvatochromism of a diarylethene with different bridge units
- (2010) Huan-huan Liu et al. JOURNAL OF MATERIALS CHEMISTRY
- Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red “Push−Pull” Emitters, 4-Dimethylamino-4′-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT Calculations
- (2010) I. D. Petsalakis et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Photophysical Properties of 8-Hydroxyquinoline-5-sulfonic Acid as a Function of the pH: A TD-DFT Investigation
- (2010) Tangui Le Bahers et al. JOURNAL OF PHYSICAL CHEMISTRY A
- TDDFT Study of the Optical Properties of Cy5 and Its Derivatives
- (2010) Anu Bamgbelu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- TD-DFT Study of the Excited-State Potential Energy Surfaces of 2-(2′-Hydroxyphenyl)benzimidazole and its Amino Derivatives
- (2010) Hui-Hsu Gavin Tsai et al. JOURNAL OF PHYSICAL CHEMISTRY A
- (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution
- (2010) Bastian Klaumünzer et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Solvent Effects on the Second-Order Nonlinear Optical Responses in the Keto−Enol Equilibrium of a 2-Hydroxy-1-naphthaldehyde Derivative
- (2010) Elena Bogdan et al. Journal of Physical Chemistry C
- A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues
- (2010) Mariachiara Pastore et al. Journal of Physical Chemistry C
- Simulation of the Properties of a Photochromic Triad
- (2010) Denis Jacquemin et al. Journal of Physical Chemistry Letters
- ONIOM Study on a Missing Piece in Our Understanding of Heme Chemistry: Bacterial Tryptophan 2,3-Dioxygenase with Dual Oxidants
- (2010) Lung Wa Chung et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Continuous Symmetry Breaking Induced by Ion Pairing Effect in Heptamethine Cyanine Dyes: Beyond the Cyanine Limit
- (2010) Pierre-Antoine Bouit et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Sensitizing the Sensitizer: The Synthesis and Photophysical Study of Bodipy−Pt(II)(diimine)(dithiolate) Conjugates
- (2010) Theodore Lazarides et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
- (2010) Mario R. Silva-Junior et al. MOLECULAR PHYSICS
- A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation
- (2010) Fenglai Liu et al. MOLECULAR PHYSICS
- Optical absorption and emission properties of end-capped oligothienoacenes: A joint theoretical and experimental study
- (2010) Roel S. Sánchez-Carrera et al. ORGANIC ELECTRONICS
- Symmetric Six-Fold Arrays of Photo- and Electrochromic Dithienylethene Switches
- (2010) Jetsuda Areephong et al. ORGANIC LETTERS
- Thiophene-Containing Pechmann Dye Derivatives
- (2010) Tyler B. Norsten et al. ORGANIC LETTERS
- Near-Infrared Nitrofluorene Substitued Aza-Boron-dipyrromethenes Dyes
- (2010) Quentin Bellier et al. ORGANIC LETTERS
- Photochromic performance of a dithienylethene–indolinooxazolidine hybrid
- (2010) Guillaume Sevez et al. PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES
- TD-DFT simulations of the electronic properties of star-shaped photochromes
- (2010) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hybrid dithienylethene-naphthopyran multi-addressable photochromes: an ab initio analysis
- (2010) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory
- (2010) Ciro A. Guido et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent density functional theory calculations of the spectroscopy of core electrons
- (2010) Nicholas A. Besley et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
- (2010) Tomás Rocha-Rinza et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantum-chemical and correlation study of deprotonation and complexation of 1-amino-4-hydroxyanthraquinone
- (2010) V. Ya. Fain et al. RUSSIAN JOURNAL OF GENERAL CHEMISTRY
- Charge-Transfer Interactions in Organic Functional Materials
- (2010) Hsin-Chieh Lin et al. Materials
- Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores
- (2010) Adèle D. Laurent et al. Interdisciplinary Sciences-Computational Life Sciences
- Large π-Aromatic Molecules as Potential Sensitizers for Highly Efficient Dye-Sensitized Solar Cells
- (2009) Hiroshi Imahori et al. ACCOUNTS OF CHEMICAL RESEARCH
- The Electronic Couplings in Electron Transfer and Excitation Energy Transfer
- (2009) Chao-Ping Hsu ACCOUNTS OF CHEMICAL RESEARCH
- Molecular Design of Unsymmetrical Squaraine Dyes for High Efficiency Conversion of Low Energy Photons into Electrons Using TiO2Nanocrystalline Films
- (2009) Thomas Geiger et al. ADVANCED FUNCTIONAL MATERIALS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values
- (2009) Toshiyuki Tsuji et al. CHEMICAL PHYSICS LETTERS
- Photoswitchable molecular wires: From a sexithiophene to a dithienylethene and back
- (2009) Maaike T.W. Milder et al. CHEMICAL PHYSICS LETTERS
- Design and photophysical properties of a new molecule with a N–B–N linked chromophore
- (2009) Snezhana Bakalova et al. CHEMICAL PHYSICS LETTERS
- Two-Way Molecular Switches with Large Nonlinear Optical Contrast
- (2009) Fabien Mançois et al. CHEMISTRY-A EUROPEAN JOURNAL
- Monomethine cyanine dyes with an indole nucleus: Microwave-assisted solvent-free synthesis, spectral properties and theoretical studies
- (2009) Yi-Le Fu et al. DYES AND PIGMENTS
- TDDFT-calculations of Vis/NIR absorbing compounds
- (2009) Jürgen Fabian DYES AND PIGMENTS
- On the Viability of Cyclometalated Ru(II) Complexes for Light-Harvesting Applications
- (2009) Paolo G. Bomben et al. INORGANIC CHEMISTRY
- An ab initio simulation of the UV/visible spectra ofN-benzylideneaniline dyes
- (2009) Denis Jacquemin et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Theoretical study of photochromic compounds, part 2: Thermal mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials
- (2009) Pansy D. Patel et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Excited state surfaces in density functional theory: A new twist on an old problem
- (2009) Paul Wiggins et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo
- (2009) P. B. Coto et al. Journal of Chemical Theory and Computation
- On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey
- (2009) Angelo Domenico Quartarolo et al. Journal of Chemical Theory and Computation
- Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?
- (2009) Claudia Filippi et al. Journal of Chemical Theory and Computation
- Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2.Cis−TransIsomerization in Water
- (2009) Igor Polyakov et al. Journal of Chemical Theory and Computation
- Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase
- (2009) Evgeny Epifanovsky et al. Journal of Chemical Theory and Computation
- Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
- (2009) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Second harmonic generation in nonsymmetrical squaraines: tuning of the directional charge transfer character in highly delocalized dyes
- (2009) Luca Beverina et al. JOURNAL OF MATERIALS CHEMISTRY
- The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes
- (2009) Xiang-Han Zhang et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Time-dependent density-functional theory for molecules and molecular solids
- (2009) Mark E. Casida et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Time-dependent density-functional theory for molecules and molecular solids
- (2009) Mark E. Casida JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case†
- (2009) Roberto Improta et al. JOURNAL OF PHYSICAL CHEMISTRY A
- DFT-Based Methods in the Design of Two-Photon Operated Molecular Switches
- (2009) Ivan A. Mikhailov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation†
- (2009) Anna Amat et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted
- (2009) Felix Plasser et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Tunable Aggregation and Luminescence of Bis(diarylethene)sexithiophenes
- (2009) Maaike T. W. Milder et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives
- (2009) Pansy D. Patel et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory
- (2009) Niranjan Govind et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
- (2009) Benedetta Mennucci et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Spectral Properties of Spirooxazine Photochromes: TD-DFT Insights
- (2009) Aurélie Perrier et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic Properties of 4-Substituted Naphthalimides
- (2009) Pavel Kucheryavy et al. JOURNAL OF PHYSICAL CHEMISTRY A
- The Color and Stability of Maya Blue: TDDFT Calculations
- (2009) Antonio Tilocca et al. Journal of Physical Chemistry C
- Ab Initio Investigation of the Electronic Properties of Coupled Dithienylethenes
- (2009) Denis Jacquemin et al. Journal of Physical Chemistry Letters
- Successful Bifunctional Photoswitching and Electronic Communication of Two Platinum(II) Acetylide Bridged Dithienylethenes
- (2009) Matthew N. Roberts et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances
- (2009) Frédéric Labat et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
- (2009) Tamar Stein et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theoretical investigation of the dynamic first hyperpolarizability of DHA–VHF molecular switches
- (2009) Aurélie Plaquet et al. NEW JOURNAL OF CHEMISTRY
- Water-Soluble BODIPY Derivatives
- (2009) Song Lin Niu et al. ORGANIC LETTERS
- Photoswitchable Sexithiophene-Based Molecular Wires
- (2009) Jetsuda Areephong et al. ORGANIC LETTERS
- Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
- (2009) Bryan M. Wong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Spectral properties of self-assembled squaraine–tetralactam: a theoretical assessment
- (2009) Denis Jacquemin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent density functional theory of high excitations: to infinity, and beyond
- (2009) Meta van Faassen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Time-dependent density-functional theory
- (2009) PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- TDDFT diagnostic testing and functional assessment for triazene chromophores
- (2009) Michael J. G. Peach et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Relation between pH, structure, and absorption spectrum of Cerulean: A study by molecular dynamics and TD DFT calculations
- (2009) Germain Vallverdu et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Tautomerism of anthraquinones: VIII. Tautomerism and conformations of 1,4-diamino-9,10-anthraquinone
- (2009) V. Ya. Fain et al. RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
- Experimental and theoretical comparative studies on two 2-pyrazoline derivatives
- (2009) Pusu Zhao et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans
- (2009) Habibe Tezcan et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
- (2008) Vincenzo Barone et al. ACCOUNTS OF CHEMICAL RESEARCH
- A Universal Approach to Solvation Modeling
- (2008) Christopher J. Cramer et al. ACCOUNTS OF CHEMICAL RESEARCH
- Accurate Simulation of Optical Properties in Dyes
- (2008) Denis Jacquemin et al. ACCOUNTS OF CHEMICAL RESEARCH
- Manipulating Charge-Transfer Character with Electron-Withdrawing Main-Group Moieties for the Color Tuning of Iridium Electrophosphors
- (2008) Guijiang Zhou et al. ADVANCED FUNCTIONAL MATERIALS
- Chemical Selectivity through Control of Excited-State Dynamics
- (2008) Massimo Olivucci et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR): A DFT and SF-TDDFT study
- (2008) Anup Thomas et al. CHEMICAL PHYSICS LETTERS
- Modelling the acidochromism of pyridylazulenes
- (2008) Denis Jacquemin et al. CHEMICAL PHYSICS LETTERS
- Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes
- (2008) Denis Jacquemin et al. CHEMICAL PHYSICS LETTERS
- Fluorescent Labeling of Biomolecules with Organic Probes
- (2008) M. Sameiro T. Gonçalves CHEMICAL REVIEWS
- Photodriven heterogeneous charge transfer with transition-metal compounds anchored to TiO2semiconductor surfaces
- (2008) Shane Ardo et al. CHEMICAL SOCIETY REVIEWS
- Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
- (2008) Frank Neese COORDINATION CHEMISTRY REVIEWS
- Research of electronic absorption spectra of benzazols derivatives by ab initio calculations
- (2008) I. S. Irgibaeva et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study
- (2008) Bryan M. Wong et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation energies in density functional theory: An evaluation and a diagnostic test
- (2008) Michael J. G. Peach et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum mechanical methods applied to excitation energy transfer: A comparative analysis on excitation energies and electronic couplings
- (2008) A. Muñoz-Losa et al. JOURNAL OF CHEMICAL PHYSICS
- Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study
- (2008) Fabrizio Santoro et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
- (2008) Marko Schreiber et al. JOURNAL OF CHEMICAL PHYSICS
- Prediction of Vibronic Coupling and Absorption Spectra of Dimers from Time-Dependent Density Functional Theory: The Case of a Stacked Streptocyanine
- (2008) Julien Guthmuller et al. Journal of Chemical Theory and Computation
- TD-DFT investigation on the electronic spectra of novel N-methylmaleimides linked with indolizine ring system
- (2008) Yasuhiro Shigemitsu et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- A TDDFT and PCM-TDDFT studies on absorption spectra of N-substituted 1,8-naphthalimides dyes
- (2008) Lifen Miao et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- AM1, PM3, and PM5 calculations of the absorption maxima of basic organic dyes
- (2008) Azuma Matsuura et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes
- (2008) Julien Preat et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- A theoretical study of the perfluoro-diarylethenes electronic spectra
- (2008) François Maurel et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
- Vibronic Effects in the 11Bu(11B2) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 11Ag(11A1) ← 11Bu(11B2) Transition in Terms of DFT, TDDFT, and CASSCF Methods
- (2008) Marcin Andrzejak et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Fast and Reliable Theoretical Determination of pKa* for Photoacids
- (2008) Denis Jacquemin et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Computational Prediction of Absorbance Maxima for a Structurally Diverse Series of Engineered Green Fluorescent Protein Chromophores
- (2008) Qadir K. Timerghazin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Mechanism of Spectral Tuning Going from Retinal in Vacuo to Bovine Rhodopsin and its Mutants: Multireference ab Initio Quantum Mechanics/Molecular Mechanics Studies
- (2008) Ahmet Altun et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Glassy Protein Dynamics and Gigantic Solvent Reorganization Energy of Plastocyanin
- (2008) David N. LeBard et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins
- (2008) Marius Wanko et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
- (2008) Adrian W. Lange et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Relationship between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsin
- (2008) Angela Strambi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes
- (2008) Wendy H. Howie et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- DFT/TD-DFT molecular design of porphyrin analogues for use in dye-sensitized solar cells
- (2008) Mannix P. Balanay et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical study on oligothiophene N-succinimidyl esters: size and push–pull effects
- (2008) M. Piacenza et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
- (2008) Arnim Hellweg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches
- (2008) Aurélie Plaquet et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
- (2008) Jeng-Da Chai et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On the TD-DFT UV/vis spectra accuracy: the azoalkanes
- (2008) Denis Jacquemin et al. THEORETICAL CHEMISTRY ACCOUNTS
- The Chemistry of Fluorescent Bodipy Dyes: Versatility Unsurpassed
- (2007) Gilles Ulrich et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Time-dependent density functional study of excimers and exciplexes of organic molecules
- (2007) Robert Huenerbein et al. CHEMICAL PHYSICS
- Delocalisation in conjugated triazene chromophores: Insights from theory
- (2007) Julien Preat et al. CHEMICAL PHYSICS LETTERS
- TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids
- (2007) Denis Jacquemin et al. Journal of Chemical Theory and Computation
- Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin: A Molecular Dynamics Study†
- (2007) Koji Ando JOURNAL OF PHYSICAL CHEMISTRY B
- First generation poly(propyleneimine) dendrimers functionalised with 1,8-naphthalimide units as fluorescence sensors for metal cations and protons
- (2007) Ivo Grabchev et al. TETRAHEDRON
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search