Published in J Chem Phys on March 15, 2005
Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins. J Mol Model (2012) 0.81
The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities. J Mol Model (2013) 0.79
Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N). J Mol Model (2015) 0.78
"Dancing inside the ball": the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers. J Mol Model (2015) 0.77
Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes. J Mol Model (2013) 0.75
Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules. J Mol Model (2013) 0.75
Structures and electro-optical properties of Möbius [n]Cyclacenes[13-18]: a theoretical study. J Mol Model (2014) 0.75
Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study. J Mol Model (2017) 0.75
The encapsulated lithium effect on the first hyperpolarizability of C60Cl2 and C60F2. J Mol Model (2016) 0.75
Theoretical study of the structures and first hyperpolarizabilities of C60Cl n and Li@C60Cl n (n = 4, 6, 8, 10). J Mol Model (2016) 0.75
How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene. J Mol Model (2016) 0.75
Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties. J Mol Model (2015) 0.75
Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character. J Phys Chem A (2005) 0.95
Theoretical study on second hyperpolarizabilities of phenylacetylene dendrimer: toward an understanding of structure-property relation in NLO responses of fractal antenna dendrimers. J Am Chem Soc (2002) 0.95
Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics. Phys Rev Lett (2007) 0.93
Ab initio molecular orbital study on the G-selectivity of GGG triplet in copper(I)-mediated one-electron oxidation. J Am Chem Soc (2003) 0.90
Strong two-photon absorption of singlet diradical hydrocarbons. Angew Chem Int Ed Engl (2007) 0.86
Synthesis, intermolecular interaction, and semiconductive behavior of a delocalized singlet biradical hydrocarbon. Angew Chem Int Ed Engl (2005) 0.84
Second-harmonic generation in GFP-like proteins. J Am Chem Soc (2008) 0.83
Synthesis and characterization of quarteranthene: elucidating the characteristics of the edge state of graphene nanoribbons at the molecular level. J Am Chem Soc (2013) 0.83
Halide ion complexes of decaborane (B10H14) and their derivatives: noncovalent charge transfer effect on second-order nonlinear optical properties. J Phys Chem A (2012) 0.82
Tetracyclopenta[def,jkl,pqr,vwx]tetraphenylene: a potential tetraradicaloid hydrocarbon. Angew Chem Int Ed Engl (2015) 0.82
Indeno[2,1-b]fluorene: a 20-π-electron hydrocarbon with very low-energy light absorption. Angew Chem Int Ed Engl (2013) 0.82
Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands. J Phys Chem A (2009) 0.81
From molecular to macroscopic engineering: shaping hydrogen-bonded organic nanomaterials. Chemistry (2011) 0.81
Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations. J Phys Chem A (2010) 0.81
Hybrid density functional theory studies on the magnetic interactions and the weak covalent bonding for the phenalenyl radical dimeric pair. J Am Chem Soc (2002) 0.81
Singlet biradical character of phenalenyl-based Kekulé hydrocarbon with naphthoquinoid structure. Org Lett (2007) 0.81
A new type of organic-inorganic hybrid NLO-phore with large off-diagonal first hyperpolarizability tensors: a two-dimensional approach. Dalton Trans (2013) 0.81
Synthesis and characterization of teranthene: a singlet biradical polycyclic aromatic hydrocarbon having Kekulé structures. J Am Chem Soc (2010) 0.81
Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character. J Chem Phys (2006) 0.80
Unique structural and electronic features of perferryl-oxo oxidant in Cytochrome P450. J Phys Chem B (2011) 0.80
Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules. J Chem Phys (2010) 0.80
Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings. J Phys Chem A (2007) 0.79
Theoretical studies of magnetic interactions in Mn(II)(hfac)(2)[di(4-pyridyl)phenylcarbene] and Cu(II)(hfac)(2)[di(4-pyridyl)phenylcarbene]. J Am Chem Soc (2002) 0.79
Interplay between the diradical character and third-order nonlinear optical properties in fullerene systems. Chemistry (2012) 0.79
Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences. J Phys Chem A (2007) 0.79
Impact of diradical character on two-photon absorption: bis(acridine) dimers synthesized from an allenic precursor. J Am Chem Soc (2012) 0.79
One-dimensional CuBr4(2-) ion array and CuBr3- ion chain included in the pi conducting framework composed of bis(methylthio)tetrathiafulvalenothioquinone-1,3-dithiocarbonatodithiolemethide molecules. Inorg Chem (2003) 0.79
Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units. Inorg Chem (2009) 0.79
Size dependences of the diradical character and the second hyperpolarizabilities in dicyclopenta-fused acenes: relationships with their aromaticity/antiaromaticity. Phys Chem Chem Phys (2011) 0.79
Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes. J Chem Phys (2006) 0.79
Signature of singlet open-shell character on the optically allowed singlet excitation energy and singlet-triplet energy gap. J Phys Chem A (2013) 0.78
Theoretical investigation of thermal decomposition of peroxidized coelenterazines with and without external perturbations. J Phys Chem A (2009) 0.78
Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences. J Phys Chem A (2006) 0.78
Remarkable two-photon absorption in open-shell singlet systems. J Chem Phys (2009) 0.78
Role of perferryl-oxo oxidant in alkane hydroxylation catalyzed by cytochrome P450: a hybrid density functional study. J Phys Chem B (2012) 0.78
Recovery of toxic metal ions from washing effluent containing excess aminopolycarboxylate chelant in solution. Water Res (2011) 0.77
Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units. Chemphyschem (2011) 0.77
Intramolecular charge transfer effects on the diradical character and second hyperpolarizabilities of open-shell singlet X-π-X (X = donor/acceptor) systems. J Phys Chem A (2014) 0.77
Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems. J Chem Phys (2010) 0.77
Enhancement of second hyperpolarizabilities in open-shell singlet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands. J Phys Chem A (2011) 0.77
Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems. Proc Natl Acad Sci U S A (2012) 0.77
Quantum master equation method based on the broken-symmetry time-dependent density functional theory: application to dynamic polarizability of open-shell molecular systems. J Phys Chem A (2011) 0.77
Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile. J Phys Chem A (2010) 0.76
Resonance balance shift in stacks of delocalized singlet biradicals. Angew Chem Int Ed Engl (2009) 0.76
Energetic origin of proton affinity to the air/water interface. J Phys Chem B (2011) 0.76
Alternating covalent bonding interactions in a one-dimensional chain of a phenalenyl-based singlet biradical molecule having Kekulé structures. J Am Chem Soc (2010) 0.76
On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase. J Comput Chem (2014) 0.76
A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution. J Chem Phys (2005) 0.76
A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation. J Chem Phys (2004) 0.76
Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents. J Comput Chem (2013) 0.75
Challenging compounds for calculating hyperpolarizabilities: p-quinodimethane derivatives. J Phys Chem A (2013) 0.75
An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water. J Chem Phys (2005) 0.75
Potential energy curve for ring-opening reactions: comparison between broken-symmetry and multireference coupled cluster methods. J Phys Chem A (2011) 0.75
Correction to "Design Principles of Electronic Couplings for Intramolecular Singlet Fission in Covalently-Linked Systems". J Phys Chem A (2017) 0.75
Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes. Dalton Trans (2013) 0.75
Theoretical study on diradical characters and nonlinear optical properties of 1,3-diradical compounds. J Phys Chem A (2014) 0.75
Unraveling the degradation of artificial amide bonds in nylon oligomer hydrolase: from induced-fit to acylation processes. Phys Chem Chem Phys (2015) 0.75
Joint theoretical experimental investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polymerization (in situ NMP) of vinyl monomers. J Phys Chem B (2008) 0.75
Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method. J Phys Chem A (2009) 0.75
Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation. J Phys Chem B (2007) 0.75
Preparation and magnetic properties of Mn(hfac)(2)-complexes of 2-(5-pyrimidinyl)- and 2-(3-pyridyl)-substituted nitronyl nitroxides. Inorg Chem (2003) 0.75
Exciton migration dynamics in a dendritic molecule: quantum master equation approach using ab initio molecular orbital configuration interaction method. J Chem Phys (2004) 0.75
Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands. J Phys Chem A (2008) 0.75
A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride). J Phys Chem B (2008) 0.75
Theoretical design of substituted tetrathia-[7]-helicenes with large second-order nonlinear optical responses. Chemphyschem (2004) 0.75
A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b:3,4-b']dithiophenes. J Org Chem (2010) 0.75
Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. III. Cluster models of three-dimensional KNiF3 solid. J Chem Phys (2004) 0.75
Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal. J Chem Phys (2004) 0.75
Diradical character and nonlinear optical properties of buckyferrocenes: focusing on the use of suitably modified fullerene fragments. Phys Chem Chem Phys (2015) 0.75
Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active quinone ligands. Inorg Chem (2014) 0.75
Theoretical study on the relationship between diradical character and second hyperpolarizabilities of four-membered-ring diradicals involving heavy main-group elements. Chemistry (2014) 0.75
Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water. J Chem Phys (2007) 0.75
Open-shell character and second hyperpolarizabilities of one-dimensional chromium(II) chains: size dependence and bond-length alternation effect. Inorg Chem (2014) 0.75
Hybrid-DFT study on electronic structures of the active site of sweet potato purple acid phosphatase: the origin of stronger antiferromagnetic couplings than other purple acid phosphatases. J Phys Chem A (2009) 0.75
Enhancement of the third-order nonlinear optical properties in open-shell singlet transition-metal dinuclear systems: effects of the group, of the period, and of the charge of the metal atom. J Phys Chem A (2012) 0.75
Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives. Phys Chem Chem Phys (2015) 0.75
Theoretical design of solvatochromism switching by photochromic reactions using donor-acceptor disubstituted diarylethene derivatives with oxidized thiophene rings. Phys Chem Chem Phys (2015) 0.75
Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal. J Chem Phys (2008) 0.75
Theoretical investigation of the magnetic interactions of Ni9 complexes. J Phys Chem A (2008) 0.75
Exciton recurrence motion in aggregate systems in the presence of quantized optical fields. J Chem Phys (2006) 0.75
Biological approaches to artificial photosynthesis, fundamental processes and theoretical approaches: general discussion. Faraday Discuss (2017) 0.75
Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl --> CH3OH + Cl-. J Comput Chem (2003) 0.75
Preparation, structure, and magnetic interaction of a Mn(hfac)2-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)2]2 chain complex. Chem Commun (Camb) (2007) 0.75
Regulation mechanism of spin-orbit coupling in charge-transfer-induced luminescence of imidazopyrazinone derivatives. J Am Chem Soc (2007) 0.75
Fluoreno[2,3-b]fluorene vs. Indeno[2,1-b]fluorene: Unusual Relationship between the Number of pi Electrons and Excitation Energy in meta-Quinodimethane Type Singlet Diradicaloids. J Org Chem (2017) 0.75
Third-order nonlinear optical properties of one-dimensional open-shell molecular aggregates composed of phenalenyl radicals. Chemistry (2014) 0.75
Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems. J Phys Chem B (2005) 0.75