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■ Abbreviation / Long Form : TDDFT / time-dependent density functional theory

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Total Number of Papers: 1754
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Abbreviation:   TDDFT  (>> Co-occurring Abbreviation)
Long Form:   time-dependent density functional theory
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No. Year Title Co-occurring Abbreviation
2019 A combined solvatochromic shift and TDDFT study probing solute-solvent interactions of blue fluorescent Alexa Fluor 350 dye: Evaluation of ground and excited state dipole moments. DFT, HOMO, IEF-PCM, LUMO, MEP, NPA
2019 A mononuclear cobalt(II) salophen-type complex: Synthesis, theoretical and experimental electronic absorption and infrared spectra, crystal structure, and predicting of second- and third-order nonlinear optical properties. NLO, SOS
2019 Absolute configuration and anti-cancer effect of prenylated flavonoids and flavonostilbenes from Sophora pachycarpa: Possible involvement of Wnt signaling pathway. ECD
2019 Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I. Chl, PSI, RVS
2019 C-N Bond Rotation Controls Photoinduced Electron Transfer in an Aminostyrene-Stilbene Donor-Acceptor System. CT, TICT
2019 Calculating transition dipole moments of phosphorescent emitters for efficient organic light-emitting diodes. SOC, TDM, ZORA
2019 Camouflaging Structural Diversity: Co-crystallization of Two Different Nanoparticles Having Different Cores But the Same Shell. NO3
2019 Chiral CdSe nanoplatelets as an ultrasensitive probe for lead ion sensing. LOD, NPLs
2019 Citrinin Monomer and Dimer Derivatives with Antibacterial and Cytotoxic Activities Isolated from the Deep Sea-Derived Fungus Penicillium citrinum NLG-S01-P1. MRSA
10  2019 Cytotoxic clerodane diterpenoids from the leaves of Casearia kurzii. ECD
11  2019 Cytotoxic polyphenolic compounds from Lespedeza bicolor stem bark. ECD
12  2019 Determination of Two-Photon-Absorption Cross Sections Using Time-Dependent Density Functional Theory Tight Binding: Application to Fluorescent Protein Chromophores. FPs, TD-DFTB
13  2019 Deuterium isotope effect in fluorescence of gaseous oxazine dyes. PESs
14  2019 DFT/TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications. DeltaGinject, DFT, LHE
15  2019 Direct hot-carrier transfer in plasmonic catalysis. CO
16  2019 Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT. DFT, DMSO, EtOH, FF, LR, MD
17  2019 Dynamics of electron-emission currents in plasmonic gaps induced by strong fields. CEP
18  2019 Energy Landscapes in Photochemical Dissociation of Small Peroxides. ---
19  2019 Excitation Energies from the Single-Particle Green's Function with the GW Approximation. BSE, EOM-CC
20  2019 Excited state hydrogen bond and proton transfer mechanism for (2‑hydroxy‑4‑methoxyphenyl)(phenyl)‑methanone azine: A theoretical investigation. DFT, ESDPT, ESIPT, IR, PESs, RDG
21  2019 Experimental and theoretical investigation of a metalloreceptor bearing a [Re(CO)3]+ core incorporating a multifunctional ligand: selective reactivity towards Zn2+ and CN- ions. DFT, NTO
22  2019 Experimental and theoretical investigation of long-wavelength fluorescence emission in push-pull benzazoles: intramolecular proton transfer or charge transfer in the excited state? ---
23  2019 Femtosecond electronic relaxation and real-time vibrational dynamics in 2'-hydroxychalcone. DUV
24  2019 First-principles investigation of the double ESIPT process in a thiophene-based dye. BBTP, ESIPT
25  2019 Flueggenoids A - E, new dinorditerpenoids from Flueggea virosa. ECD
26  2019 Investigation of Adsorption Tyrphostin AG528 anticancer drug upon the CNT(6,6-6) nanotube: A DFT study. DFT, NBO
27  2019 iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT. ---
28  2019 Molecular structure and spectral characteristics of hyperoside and analysis of its molecular imprinting adsorption properties based on density functional theory. d,p, MEP, NBO
29  2019 Nucleotide conjugated (ZnO)3 cluster: Interaction and optical characteristics using TDDFT. DFT, DOS, MEP
30  2019 On the Absolute Stereochemistry of Tolterodine: A Circular Dichroism Study. AC, OAB
31  2019 pH Controlled Intersystem Crossing and Singlet Oxygen Generation of 8-Azaadenine in Aqueous Solution. 8-AA, IC, ISC
32  2019 Phosphorescence at Low Temperature by External Heavy-Atom Effect in Zinc(II) Clusters. EHE
33  2019 Photoluminescence of Seven-Coordinate Zirconium and Hafnium Complexes with 2,2'-Pyridylpyrrolide Ligands. LLCT, LMCT
34  2019 Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective. CPKS, h-BNCs
35  2019 Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. SOC
36  2019 Proton-Transfer-Induced Fluorescence in Self-Assembled Short Peptides. MD
37  2019 Reactions of Rh2(CH3COO)4 with thiols and thiolates: a structural study. DHLA
38  2019 Real time scissor correction in TD-DFT. ---
39  2019 Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals. CIS, HF
40  2019 Reference Energies for Double Excitations. EOM-CC, sCI, TBE
41  2019 Relations between Structural and Luminescence Properties of Novel Lanthanide Nitrate Complexes with Bis-phosphoramidate Ligands. TGA
42  2019 Rotamers of p‑isopropylphenol studied by hole-burning resonantly enhanced multiphoton ionization and mass analyzed threshold ionization spectroscopy. DFT, MATI, REMPI, UV-UV
43  2019 Soft X-ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study. CASSCF, NEXAFS
44  2019 Structural investigation of a new cadmium coordination compound prepared by sonochemical process: Crystal structure, Hirshfeld surface, thermal, TD-DFT and NBO analyses. DFT, NBO, TGA
45  2019 The Characterization of Charge Transfer in Excited States of Extended Clusters of pi-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. AMN, LASO, LC, NDI, PDI, SOS, TD-LC-DFTB
46  2019 The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents. DFT
47  2019 The novel excited state intramolecular proton transfer broken by intermolecular hydrogen bonds in HOF system. DFT
48  2019 Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone. DFT, ESIPT, HPQ, IC
49  2019 Theoretical Rationalization of the Dual Photophysical Behavior of C60. DIBs
50  2019 Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters. HCOOH
51  2019 Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence. CT, DFT, TADF
52  2019 Theoretical study on the regioselective photoisomerization of asymmetric N,C-chelate organoboron compounds. CASSCF
53  2019 Triplet Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals. DFT, HF, LRC, PBE, UDFT
54  2019 Variable-Temperature Resonance Raman Studies to Probe Interchain Ordering for Semiconducting Conjugated Polymers with Different Chain Curvature. BHJ, LFR, PTBT, PTTBT, RRS, VT, VT-RRS
55  2019 Visible Light Rewritable and Long-Lived Colors in Cholesteric Liquid Crystals: A Facile Co-Doping Strategy. CLCs
56  2019 Withanolides from Physalis peruviana showing nitric oxide inhibitory effects and affinities with iNOS. ECD, iNOS, NO
57  2018 A new salicylaldehyde-based azo dye and its two lanthanide(iii) complexes displaying slow magnetic relaxation. ---
58  2018 A novel luminescent ionic trinuclear Cu3I2 cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD-DFT calculations. ---
59  2018 A novel lysosome-targeted fluorogenic probe based on 5-triazole-quinoline for the rapid detection of hydrogen sulfide in living cells. ---
60  2018 A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation. HOMO, LUMO, TATB
61  2018 A recognition mechanism study: Luminescent metal-organic framework for the detection of nitro-explosives. DFT, LMOF-1
62  2018 A theoretical study on vibronic spectra and photo conversation process of protonated naphthalenes. ---
63  2018 A Tri-O-Bridged Diels-Alder Adduct from Cortex Mori Radicis. ECD, HRMS
64  2018 A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems. GPLHR, TDHF, XAS
65  2018 Ab Initio Prediction of Fluorescence Lifetimes Involving Solvent Environments by Means of COSMO and Vibrational Broadening. COSMO
66  2018 Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals. DFT/ROCIS, XAS
67  2018 Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe-Salpeter Formalism. BSE
68  2018 Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine. CD, dG, SAC-CI, UV
69  2018 Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation. CT, MAD, pp-RPA, TADF
70  2018 Adsorption of alanine with heteroatom substituted fullerene for solar cell application: A DFT study. DFT, NBO, NLO
71  2018 Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study. CXB, DFT
72  2018 Analysis of charge transfer transitions in stacked pi-electron donor-acceptor complexes. CT, D-A, DAN, pClA, PDI, TCNB, TMPD
73  2018 Au279(SR)84: The Smallest Gold Thiolate Nanocrystal That Is Metallic and the Birth of Plasmon. DOS, SPR
74  2018 Band Edge Optical Excitation of Pyridine-Adsorbed CuAg Nanoparticles. ---
75  2018 Benzophenone Derivatives from an Algal-Endophytic Isolate of Penicillium chrysogenum and Their Cytotoxicity. ECD
76  2018 Boron fullerenes, Bn (n=20, 30, 38, 40, 50, 60): First principle calculations of electronic and optical properties. DFT, NTO
77  2018 Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD. CIS, EOM-CCSD
78  2018 Charge Transfer and pi to pi* Transitions in the Visible Spectra of Sulfheme Met Isomeric Structures. HOMOs, LUMOs
79  2018 Chlorinated Azaphilone Pigments with Antimicrobial and Cytotoxic Activities Isolated from the Deep Sea Derived Fungus Chaetomium sp. NA-S01-R1. anti-MRSA
80  2018 Comparison of optical absorption spectra of organic molecules and aggregates computed from real frequency dependent polarizability to TD-DFT and the dipole approximation. ---
81  2018 Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory. TDM
82  2018 Computational Characterization of "Dark" Intermediates in the Ultrafast Deactivation of Photoexcited Bilirubin. CAM, ESIPT
83  2018 Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one]. DFT, ISE
84  2018 Correlation of structure with UV-visible spectra by varying SH composition in Au-SH nanoclusters. ANN, GM
85  2018 Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules. CC
86  2018 Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones. DFT, MEP
87  2018 Daphnane diterpenoids with nitric oxide inhibitory activities and interactions with iNOS from the leaves of Trigonostemon thyrsoideus. ECD, NO
88  2018 Density Functional Theory Applied to Excited State Intramolecular Proton Transfer in Imidazole-, Oxazole-, and Thiazole-Based Systems. DFT, ESIPT
89  2018 Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads. SubPcs
90  2018 Design of Perchlorotriphenylmethyl (PTM) Radical-Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization. HOMO, PTM
91  2018 Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base. DCT, ICT, LFER, LSER, SSP
92  2018 Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-). EBEs, SOC
93  2018 Diphosphine-protected ultrasmall gold nanoclusters: opened icosahedral Au13 and heart-shaped Au8 clusters. ---
94  2018 Direct IR Spectroscopic Detection of a Low-Lying Electronic State in a Metal Carbide Cluster. ---
95  2018 Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations. DFT, DSSC, NBO
96  2018 Effects of different substituents of methyl 5-R-salicylates on the excited state intramolecular proton transfer process. DFT, ESIPT
97  2018 Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach. DFT, MEP, NBO, NLO
98  2018 Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations. ALMOs, CIS, EDA
99  2018 Evaluating excited state atomic polarizabilities of chromophores. MQ
100  2018 Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory. FDE