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Calculation of UV/Vis Spectra in Solution
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Origin of the Red-Shifted Optical Spectra Recorded for Aza-BODIPY Dyes
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b04127openalex-snapshot
Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10487openalex-snapshot
Implementation of INDO/SCI with COSMO Implicit Solvation and Benchmarking for Solvatochromic Shifts
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b05143openalex-snapshot
Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b07186openalex-snapshot
Substituting Coumarins for Quinolinones: Altering the Cycloreversion Potential Energy Landscape
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05206openalex-snapshot
Assessing Molecular Dynamics Simulations with Solvatochromism Modeling
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c03809openalex-snapshot
A Linear Response GOSTSHYP/COSMO Framework for Excited States in High Pressure Environments
inferred← citeshttps://doi.org/10.1021/acs.organomet.1c00079openalex-snapshot
Importance of Relativistic Effects for Carbon as an NMR Reporter Nucleus in Carbide-Bridged [RuCPt] Complexes
inferred← citeshttps://doi.org/10.1021/acs.organomet.1c00412openalex-snapshot
Challenges in the Synthesis of Active Site Mimics for [NiFe]-Hydrogenases
inferred← citeshttps://doi.org/10.1021/acscatal.0c05563openalex-snapshot
Proton Shuttle Mediated by (SCH2)2P═O Moiety in [FeFe]-Hydrogenase Mimics: Electrochemical and DFT Studies
inferred← citeshttps://doi.org/10.1021/ci010116uopenalex-snapshot
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−Property Relationships
inferred← citeshttps://doi.org/10.1021/cm001218nopenalex-snapshot
Structure and Optical Properties of 2,3,7,9-Polysubstituted Carbazole Derivatives. Experimental and Theoretical Studies
inferred← citeshttps://doi.org/10.1021/cr960149mopenalex-snapshot
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
inferred← citeshttps://doi.org/10.1021/cr9904009openalex-snapshot
Quantum Mechanical Continuum Solvation Models
inferred← citeshttps://doi.org/10.1021/ct300545xopenalex-snapshot
Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RS
inferred← citeshttps://doi.org/10.1021/ct400743ropenalex-snapshot
Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE
inferred← citeshttps://doi.org/10.1021/ic020580wopenalex-snapshot
Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/ic052143yopenalex-snapshot
Toward an Accurate Determination of 195Pt Chemical Shifts by Density Functional Computations: The Importance of Unspecific Solvent Effects and the Dependence of Pt Magnetic Shielding Constants on Structural Parameters
inferred← citeshttps://doi.org/10.1021/ic060555gopenalex-snapshot
Insight into the Catalytic Mechanism of Vanadium Haloperoxidases. DFT Investigation of Vanadium Cofactor Reactivity
inferred← citeshttps://doi.org/10.1021/ic0618706openalex-snapshot
Chelate Control of Diiron(I) Dithiolates Relevant to the [Fe−Fe]- Hydrogenase Active Site
inferred← citeshttps://doi.org/10.1021/ic102174bopenalex-snapshot
Solvent Effects and Dynamic Averaging of 195Pt NMR Shielding in Cisplatin Derivatives
inferred← citeshttps://doi.org/10.1021/ic200196kopenalex-snapshot
Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
inferred← citeshttps://doi.org/10.1021/ic3020755openalex-snapshot
Pyrazinoporphyrazines with Externally Appended Pyridine Rings. 13. Structure, UV–Visible Spectral Features, and Noncovalent Interaction with DNA of a Positively Charged Binuclear (ZnII/PtII) Macrocycle with Multimodal Anticancer Potentialities
inferred← citeshttps://doi.org/10.1021/ic5024746openalex-snapshot
A Diferrous Dithiolate as a Model of the Elusive Hoxinact State of the [FeFe] Hydrogenases: An Electrochemical and Theoretical Dissection of Its Redox Chemistry
inferred← citeshttps://doi.org/10.1021/ic8006298openalex-snapshot
Structural and Electronic Properties of the [FeFe] Hydrogenase H-Cluster in Different Redox and Protonation States. A DFT Investigation
inferred← citeshttps://doi.org/10.1021/ja030336jopenalex-snapshot
New Model for a Theoretical Density Functional Theory Investigation of the Mechanism of the Carbonic Anhydrase: How Does the Internal Bicarbonate Rearrangement Occur?
inferred← citeshttps://doi.org/10.1021/ja042803iopenalex-snapshot
The Electronic Structure of the Isoelectronic, Square-Planar Complexes [FeII(L)2]2-and [CoIII(LBu)2]-(L2-and (LBu)2-= Benzene-1,2-dithiolates): An Experimental and Density Functional Theoretical Study
inferred← citeshttps://doi.org/10.1021/ja0503736openalex-snapshot
Co−C Bond Activation in Methylmalonyl-CoA Mutase by Stabilization of the Post-homolysis Product Co2+Cobalamin
inferred← citeshttps://doi.org/10.1021/ja073166+openalex-snapshot
Molecular Dynamics Computational Study of the 199 Hg− 199 Hg NMR Spin−Spin Coupling Constants of [Hg−Hg−Hg] 2+ in SO 2 Solution
inferred← citeshttps://doi.org/10.1021/ja1085244openalex-snapshot
Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3δ+·Mδ−] Ion Pairs
inferred← citeshttps://doi.org/10.1021/ja512232fopenalex-snapshot
The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex
inferred← citeshttps://doi.org/10.1021/ja9096863openalex-snapshot
Probing the Solvent Shell with 195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtII and PtIV Anionic Complexes in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/ja971477mopenalex-snapshot
Fundamental Studies on Brooker's Merocyanine
inferred← citeshttps://doi.org/10.1021/ja982302vopenalex-snapshot
Spectroscopic Studies on Brooker's Merocyanine
inferred← citeshttps://doi.org/10.1021/jacsau.5c00898openalex-snapshot
Structural Flexibility-Driven Dual Emission Switching in Ultrathin Gold Nanorod Clusters
inferred← citeshttps://doi.org/10.1021/jp000997sopenalex-snapshot
Separation between Fast and Slow Polarizations in Continuum Solvation Models
inferred← citeshttps://doi.org/10.1021/jp011598fopenalex-snapshot
Separation of the Electric Polarization into Fast and Slow Components: A Comparison of Two Partition Schemes
inferred← citeshttps://doi.org/10.1021/jp031062popenalex-snapshot
Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes
inferred← citeshttps://doi.org/10.1021/jp047001oopenalex-snapshot
Molecular Modeling Studies on the Photochemical Stability of Azo Dyes
inferred← citeshttps://doi.org/10.1021/jp100158hopenalex-snapshot
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
inferred← citeshttps://doi.org/10.1021/jp101953ropenalex-snapshot
Nonlinear Polarization of Solvatochromic Betaine 30
inferred← citeshttps://doi.org/10.1021/jp105009topenalex-snapshot
The Effect of Intermolecular Hydrogen Bonding on the Fluorescence of a Bimetallic Platinum Complex
inferred← citeshttps://doi.org/10.1021/jp5078246openalex-snapshot
Photoinduced Proton Transfer Promoted by Peripheral Subunits for Some Hantzsch Esters
inferred← citeshttps://doi.org/10.1021/jp511163yopenalex-snapshot
Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
inferred← citeshttps://doi.org/10.1021/jp8094853openalex-snapshot
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp903156jopenalex-snapshot
Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene
inferred← citeshttps://doi.org/10.1021/jp9033886openalex-snapshot
Solvent Dependence of n−π* Absorption in Acetone
inferred← citeshttps://doi.org/10.1021/jp962312nopenalex-snapshot
Solvent Effect on the Electronic Structure of Molecules Studied by the Langevin Dipoles/Monte Carlo Approach
inferred← citeshttps://doi.org/10.1021/jp981916jopenalex-snapshot
Two Valence Bond State Model for Molecular Nonlinear Optical Properties. Nonequilibrium Solvation Formulation
inferred← citeshttps://doi.org/10.1021/jz100506sopenalex-snapshot
Continuum Solvation Models: What Else Can We Learn from Them?
inferred← citeshttps://doi.org/10.1021/om500265sopenalex-snapshot
Combined Spectroscopic and Quantum Chemical Study of [ trans -Ru(C≡CC6H4R1-4)2(dppe)2] n + and [ trans -Ru(C≡CC6H4R1-4)(C≡CC6H4R2-4)(dppe)2] n + ( n = 0, 1) Complexes: Interpretations beyond the Lowest Energy Conformer Paradigm
inferred← citeshttps://doi.org/10.1021/om900658bopenalex-snapshot
CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study
inferred← citeshttps://doi.org/10.1023/a:1025382226037openalex-snapshot
Chain melting temperature estimation for phosphatidyl cholines by quantum mechanically derived quantitative structure property relationships
inferred← citeshttps://doi.org/10.1038/s41524-023-01041-4openalex-snapshot
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs
inferred← citeshttps://doi.org/10.1038/s41598-021-85091-yopenalex-snapshot
Photophysics of DFHBI bound to RNA aptamer Baby Spinach
inferred← citeshttps://doi.org/10.1039/a702106bopenalex-snapshot
First evidence of visible-range absorbing Si–B chromophores
inferred← citeshttps://doi.org/10.1039/a800634bopenalex-snapshot
Synthesis, crystal structure and INDO calculation of the molecular hyperpolarizability of a highly polarizable merocyanine dye
inferred← citeshttps://doi.org/10.1039/b005731mopenalex-snapshot
Ab initio and DFT studies on the mechanism of ring-opening reactions of 4H-1-benzopyran-4-one with hydroxide ion†
inferred← citeshttps://doi.org/10.1039/b009664bopenalex-snapshot
Cationic π-electron systems with high quadratic hyperpolarisability
inferred← citeshttps://doi.org/10.1039/b111564mopenalex-snapshot
Femtosecond spectroscopy of p-dimethylaminocyanostilbene in solution—no evidence for dual fluorescence
inferred← citeshttps://doi.org/10.1039/b204654gopenalex-snapshot
Experimental and computational studies on the solvatochromism and thermochromism of 4-pyridiniophenolates
inferred← citeshttps://doi.org/10.1039/b314228kopenalex-snapshot
The influence of solvation on short strong hydrogen bonds: a density functional theory study of the Asp-His interaction in subtilisins
inferred← citeshttps://doi.org/10.1039/b819064jopenalex-snapshot
Can phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT study
inferred← citeshttps://doi.org/10.1039/b924549aopenalex-snapshot
pH-Controlled twisted intramolecular charge transfer (TICT) excited state via changing the charge transfer direction
inferred← citeshttps://doi.org/10.1039/c0cp01726dopenalex-snapshot
Charge transfer in porphyrin–calixarene complexes: ultrafast kinetics, cyclic voltammetry, and DFT calculations
inferred← citeshttps://doi.org/10.1039/c1dt10103jopenalex-snapshot
DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin
inferred← citeshttps://doi.org/10.1039/c2cp42122dopenalex-snapshot
The nature of the different environmental sensitivity of symmetrical and unsymmetrical cyanine dyes: an experimental and theoretical study
inferred← citeshttps://doi.org/10.1039/c2cp43909copenalex-snapshot
A mechanistic study of the electrochemical oxygen reduction on the model semiconductor n-Ge(100) by ATR-IR and DFT
inferred← citeshttps://doi.org/10.1039/c3cc48162jopenalex-snapshot
Bromoperoxidase activity of amavadin dissected: a DFT investigation
inferred← citeshttps://doi.org/10.1039/c3cp51552dopenalex-snapshot
DNA photoreacts by nucleobase ring cleavage to form labile isocyanates
inferred← citeshttps://doi.org/10.1039/c3ra46612dopenalex-snapshot
The mechanism of different sensitivity of meso-substituted and unsubstituted cyanine dyes in rotation-restricted environments for biomedical imaging applications
inferred← citeshttps://doi.org/10.1039/c4ee01848fopenalex-snapshot
Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes
inferred← citeshttps://doi.org/10.1039/c6cp05986dopenalex-snapshot
On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
inferred← citeshttps://doi.org/10.1039/c6fd00234jopenalex-snapshot
Semiempirical modeling of electrochemical charge transfer
inferred← citeshttps://doi.org/10.1039/c7cp05301kopenalex-snapshot
Ultrafast dynamics of UV-excited trans - and cis -ferulic acid in aqueous solutions
inferred← citeshttps://doi.org/10.1039/c7dt02027aopenalex-snapshot
Antiproliferative activity of (η 6 -arene)ruthenacarborane sandwich complexes against HCT116 and MCF7 cell lines
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