146 results on '"Excited state"'
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52. Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex
53. TD-DFT accuracy in determining excited-state structures and fluorescence spectra of firefly emitter
54. Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations
55. On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds
56. Theory and algorithms for the excited states of large molecules and molecular aggregates
57. Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory
58. Absorption and fluorescence emission spectra of molecules containing azo and/or oxadiazole units
59. A TDDFT Study on the Excited-State Intramolecular Proton Transfer (ESIPT): Excited-State Equilibrium Induced by Electron Density Swing
60. Excited State Relaxation and Stabilization of Hydrogen Terminated Silicon Quantum Dots
61. Excited-state relaxation paths of oxo/hydroxy and N9H/N7H tautomers of guanine: a CC2 theoretical study
62. A Theoretical Study on Electronically Excited States of the Hydrogen-Bonded Clusters for Fluorenone and Fluorenone Derivatives in Methanol Solvent
63. Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state
64. Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study
65. A theoretical study on the red- and blue-shift hydrogen bonds of cis-trans formic acid dimer in excited states
66. TD-DFT Study on the Excited-State Hydrogen Bonding of the p-Cresol–NH3–H2O Complex
67. Excited-State Hydrogen Bonding Dynamics of Hydrogen-Bonded Clusters Formed by of Coumarin Derivatives in Aqueous Solution: A Time-Dependent Density Functional Theory Study
68. Time-Dependent Density Functional Theory Study on Excited-State Hydrogen Bonding Dynamics of Acetic Acid Hydrates
69. Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach
70. Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid
71. Theoretical studies of the structures and spectroscopic properties of the photoelectrochemical cell ruthenium sensitizers, C101 and J13
72. A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives
73. Solvent Effect Profiles of Absorbance and Fluorescence Spectra of Some Indole Based Chalcones
74. Ultrafast time-resolved spectroscopy of the light-harvesting complex 2 (LH2) from the photosynthetic bacterium Thermochromatium tepidum
75. Time-Dependent Density Functional Theory Study on the Electronic Excited State of Hydrogen-Bonded Clusters Formed by 2-Hydroxybenzonitrile (o-Cyanophenol) and Carbon Monoxide
76. Electronic spectra of the linear cationic chains NC2n N+ (n = 1–7): an ab initio study
77. Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study
78. The first principle study on the spectra of FPt monomer and its excimer
79. Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study
80. Eigenvalue spectra of a PT-symmetric coupled quartic potential in two dimensions
81. Theoretical study of optical properties of gold clusters
82. Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers
83. Singlet Excited State Pyridinic Deprotonation of the N9-methylbetacarboline Cations in Aqueous Sodium Hydroxide Solutions
84. CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion
85. Ground and Singlet Excited State Pyridinic Protonation of N9-Methylbetacarboline in Water-N,N-Dimethylformamide Mixtures
86. Fluorescence lifetimes: fundamentals and interpretations
87. Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H+ + O2 collisions at collision energy 23 eV
88. Millimeterwave spectrum of DC discharge produced ICN in excited vibrational states
89. Theoretical studies on excited state proton transfer tautomerism reaction and spectroscopic properties of 8-hydroxyquinoline monomers and dimers
90. Spectral characteristics of fluorophores formed via interaction between all-trans-retinal with rhodopsin and lipids in photoreceptor membrane of retina rod outer segments
91. Theoretical studies on the spectroscopic properties and the substituent effects of pyridyl triazole Os(II) complexes
92. Recoordination of a metal ion in the cavity of a crown compound: a theoretical study: 3. Absorption spectra and excited states of azacrown-containing styryl dyes and their complexes
93. Computation of large systems with an economic basis set: systems in excited states
94. Mechanism for quenching of the luminescence of 9,10-anthraquinone vapor by oxygen
95. DFT and TDDFT investigations on the ground and excited states for polynuclear platinum(II) complexes containing the rigid phenylacetylide ligand
96. Hydroquinone–Benzonitrile System: Intramolecular Charge-Transfer and Computational Studies
97. Photodesorption of O2 from Ag2-: A time-resolved study of Ag2O2-
98. Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
99. Kinetics of the rearrangement of the solvation shell of an excited fluorescent probe 4″-dimethylaminochalcone
100. Laser photolysis studies of β-bond cleavage of phenacyl phenyl sulfide in acetonitrile
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