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Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity
Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical organic chemistry, and for many reactions, doing so...
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Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound
The ground state double proton transfer (GSDPT) process of 2-aminopyrazine (APz) complex bonded with one bridged water molecule was investigated in...
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Solvent effect on the absorption and emission spectra of carbon dots: evaluation of ground and excited state dipole moment
BackgroundCarbon dots (C-dots) are photoluminescent nanoparticles with less than 10 nm in size. Today, many studies are performed to exploit the...
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Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations
The ground-state structural transition in small lithium clusters Li n ( n = 4 − 6) is analyzed based on the many-body expansion of the interaction...
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Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation
The two hydroxyl groups of the 4′,7-dihydroxyfurano-3,2′-flavylium cation ( 1 ), a synthetic analog of the aurone pigments of plants, have been shown...
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Analysis of Bonding Properties of Osmabenzyne in the Ground State (S0) and Excited Singlet (S1) State: A Quantum-Chemical Calculation
AbstractThe hybrid density functional MPW1PW91 theory was applied in the ground state ( S 0 ) and first excited singlet ( S 1 ) state to highlight the...
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Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons
A practical electronic ground- and excited-state calculation method for lanthanide complexes is proposed by introducing frozen core potential (FCP)...
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Chromogenic and Fluorescent Properties of 2-(2-Carboethoxy-3,4-Dichloro-6-Hydroxyphenyl)Benzoxazole
Abstract2-(2-Carboethoxy-3,4-dichloro-6-hydroxyphenyl)benzoxazole exhibits a number of chromogenic properties including solvatochromism and...
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Using synthesis to steer excited states and their properties and functions
The nature, properties and reactivities of ground-state molecules have been studied widely. By contrast, the parallel manipulation and knowledge of...
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Starch Paste Properties
Starch plays an important role in the food industry. However, the pasting properties of starch are still not fully understood, and many times, its...
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Synthesis, Chemical Structure, and Ground- and Excited-State Spectral Characteristics of (Porphyrinato)(chloro)indium(III) and Its Complexes with C60 and Pyridyl-Substituted Fullero[60]pyrrolidine
AbstractNew complexes of [5,10,15,20-tetra-(4-methoxyphenyl)porphinato](chloro)indium(III) ((Cl)InTPP( p -OCH 3 ) 4 ) with unsubstituted C 60 and...
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Effect of Conformational States on the Photophysical Properties of Di-para-biphenyl-benzothiadiazole and a Dimethyl Derivative of It
AbstractThe authors discuss results from studying the photophysical properties of linear molecules based on 2,1,3-benzothiadiazole, specifically...
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Design of an open-shell nitrogen-centered diradicaloid with tunable stimuli-responsive electronic properties
Organic diradicaloids usually display an open-shell singlet ground state with significant singlet diradical character ( y 0 ) which endow them with...
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Electronic Properties of PAEs
Poly(arylene ethynylene)s (PAEs) represent an important family of conjugated polymers with interesting optical and electronic properties. A great...
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Side chain functionalization of conjugated polymer on the modulation of photovoltaic properties of fullerene and non-fullerene organic solar cells
We report a series of π-conjugated polymers (P1-F, P2-Cl, and P3-OMe) with three different functional groups (fluorine, chlorine, and methoxy) on...
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Electronic structure and photophysical properties of some promising organic molecules for organic solar cells
ContextThree novel organic semiconductors (Fig.
1 ), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the...
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Spectral and Luminescent Properties of Bis(hydroxyazomethine)s of Angular Structure
AbstractThe spectral and luminescent properties of solutions of bis(hydroxyphenylazomethine)s (I and II) and bis(hydroxynaphthylazomethine)s (III and...
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Spectral and Photochemical Properties of a Supramolecular Dyad with Pyrenylethenylquinoline as a Photochrome: Effect of the Bridging Group Structure
AbstractThe spectral and photochemical properties of a biphotochromic dyad in which two 2-[2-(pyren-1-yl)ethenyl]quinoline (PEQ) photochromes are...
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Theoretical investigations on electronic structure and optoelectronic properties of vinyl fused monomeric and oligomeric benzimidazole derivatives using DFT and TDDFT techniques
ContextThe present work encompasses the theoretical investigation of 14 benzimidazole-based (seven vinyl fused monomeric benzimidazole (VFMBI) and...
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The Magnetic Properties of MnX2 (X = Br, I): First Principles and Monte Carlo Study
Herein, magnetic properties of the emerging class of transition metal halides MnX2 (X = Br, I) have been studied using first principles calculation....