标题
Dye chemistry with time-dependent density functional theory
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 28, Pages 14334-14356
出版商
Royal Society of Chemistry (RSC)
发表日期
2014-01-31
DOI
10.1039/c3cp55336a
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- 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.
ExploreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started