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Abbreviation : TDDFT
Long Form : time-dependent density functional theory
No. Year Title Co-occurring Abbreviation
2019 5-Methoxyquinoline Photobasicity Is Mediated by Water Oxidation. 5-MeOQ, SH
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 Modular Approach to Phosphorescent pi-Extended Heteroacenes. Te
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 A new interpretation of the ESIPT mechanism of 2-(benzimidazol-2-yl)-3-hydroxychromone derivatives. DFT, ESIPT, PECs, PESs, RDG
2019 A theoretical elucidation of the mechanism of tuneable fluorescence in a full-colour emissive ESIPT dye. ESIPT
2019 Absolute configuration and anti-cancer effect of prenylated flavonoids and flavonostilbenes from Sophora pachycarpa: Possible involvement of Wnt signaling pathway. ECD
2019 Absorption properties of a BODIPY-curved graphene nanoflake system: A theoretical investigation. CT
2019 Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I. Chl, PSI, RVS
10  2019 Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. bt-PNO-STEOM-CCSD
11  2019 Aggregation-induced emission enhancement and reversible mechanochromic luminescence of quinoline-based zinc(ii)-Schiff base complexes. AIEE, ICT
12  2019 An Insight into Photophysical Investigation of (E)-2-Fluoro-N'-(1-(4-Nitrophenyl)Ethylidene)Benzohydrazide through Solvatochromism Approaches and Computational Studies. FNEB, MLR
13  2019 Anion Sensing by Novel Triarylboranes Containing Boraanthracene: DFT Functional Assessment, Selective Interactions, and Mechanism Demonstration. DFT
14  2019 Assignment of the stereostructures of sesquiterpenoids from the roots of Daphne genkwa via quantum chemical calculations. ECD, GIAO
15  2019 Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. CF, CIS, TDHF
16  2019 Bis(merocyanine) Hetero-Folda-Dimers: Evaluation of Exciton Coupling between Different Types of pi-Stacked Chromphores. ---
17  2019 Calculating transition dipole moments of phosphorescent emitters for efficient organic light-emitting diodes. SOC, TDM, ZORA
18  2019 Calculation of Free-Energy Barriers with TD-DFT: A Case Study on Excited-State Proton Transfer in Indigo. ESPT
19  2019 Camouflaging Structural Diversity: Co-crystallization of Two Different Nanoparticles Having Different Cores But the Same Shell. NO3
20  2019 Characterization of Charge Transfer in Excited States of Extended Clusters of pi-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. AMN, LC, NDI, PDIA, TD-LC-DFTB
21  2019 Chiral CdSe nanoplatelets as an ultrasensitive probe for lead ion sensing. LOD, NPLs
22  2019 Citrinin Monomer and Dimer Derivatives with Antibacterial and Cytotoxic Activities Isolated from the Deep Sea-Derived Fungus Penicillium citrinum NLG-S01-P1. MRSA
23  2019 Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments. DH
24  2019 Comparative Computational Study of Electronic Excitations of Neutral and Charged Small Oligothiophenes and Their Extrapolations Based on Simple Models. OTn
25  2019 Computational Assessment of MLCT versus MC Stabilities in First-to-Third-Row d6 Pseudo-Octahedral Transition Metal Complexes. DFT, MC, MLCT, TMCs
26  2019 Construction of ratiometric hydrogen sulfide probe with two reaction sites and its applications in solution and in live cells. DFT
27  2019 Cross-Comparisons between Experiment, TD-DFT, CC, and ADC for Transition Energies. CC, RMSE, WFT
28  2019 Cuceolatins A-D: New Bioactive Diterpenoids from the Leaves of Cunninghamia lanceolata. ECD
29  2019 Cytotoxic clerodane diterpenoids from the leaves of Casearia kurzii. ECD
30  2019 Cytotoxic Furanoditerpenes from the Sponge Spongia tubulifera Collected in the Mexican Caribbean. ECD, HR-ESI-MS
31  2019 Cytotoxic polyphenolic compounds from Lespedeza bicolor stem bark. ECD
32  2019 Decoding the ECD Spectra of Poly(phenylacetylene)s: Structural Significance. ECD, MOs, PPAs
33  2019 Determination of Two-Photon-Absorption Cross Sections Using Time-Dependent Density Functional Theory Tight Binding: Application to Fluorescent Protein Chromophores. FPs, TD-DFTB
34  2019 Deuterium isotope effect in fluorescence of gaseous oxazine dyes. PESs
35  2019 Development of a new fluorescent probe for cysteine detection in processed food samples. CPI, Cys, ICT
36  2019 DFT/TD-DFT study of novel T shaped phenothiazine-based organic dyes for dye-sensitized solar cells applications. DeltaGinject, DFT, LHE
37  2019 Direct hot-carrier transfer in plasmonic catalysis. CO
38  2019 Discrete Solvent Reaction Field Calculations for One- and Two-Photon Absorptions of Solution-Phase Dimethylaminonitrostilbene Molecule. DANS, DFTB, DRF, MD
39  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
40  2019 Dynamics of electron-emission currents in plasmonic gaps induced by strong fields. CEP
41  2019 Effect of substitution on the excited state photophysical and spectral properties of boron difluoride curcumin complex dye and their derivatives: A time dependent-DFT study. BFC, DFT, OLEDs
42  2019 Enantioselective ene-reduction of E-2-cyano-3-(furan-2-yl) acrylamide by marine and terrestrial fungi and absolute configuration of (R)-2-cyano-3-(furan-2-yl) propanamide determined by calculations of electronic circular dichroism (ECD) spectra. ECD
43  2019 Energy Landscapes in Photochemical Dissociation of Small Peroxides. ---
44  2019 Enhancing the applicability of multicomponent time-dependent density functional theory. NEO
45  2019 Excitation Energies from the Single-Particle Green's Function with the GW Approximation. BSE, EOM-CC
46  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
47  2019 Experimental and quantum-chemical study of differential absorbance spectra of environmentally relevant species: A study of quercetin deprotonation and its interactions with copper (II) ions. DAS, HOMO, LUMO, NOM
48  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
49  2019 Experimental and theoretical investigation of long-wavelength fluorescence emission in push-pull benzazoles: intramolecular proton transfer or charge transfer in the excited state? ---
50  2019 Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools. FTIR, NLO, NMR, NTO, UV
51  2019 Femtosecond electronic relaxation and real-time vibrational dynamics in 2'-hydroxychalcone. DUV
52  2019 First-principles investigation of the double ESIPT process in a thiophene-based dye. BBTP, ESIPT
53  2019 Flueggenoids A - E, new dinorditerpenoids from Flueggea virosa. ECD
54  2019 Frequency Shifts in Surface-Enhanced Raman Spectroscopy-Based Immunoassays: Mechanistic Insights and Application in Protein Carbonylation Detection. SERS
55  2019 Glucopyranosylidene-spiro-imidazolinones, a New Ring System: Synthesis and Evaluation as Glycogen Phosphorylase Inhibitors by Enzyme Kinetics and X-ray Crystallography. ---
56  2019 Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization. CO, PTFE
57  2019 Heterocycle Effects on the Liquid Crystallinity of Terthiophene Analogues. DFT
58  2019 Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study. DFT, NBO
59  2019 Investigation of the Adsorption Rubraca Anticancer Drug on the CNT(4,4-8) Nanotube as a Factor of Drug Delivery: A Theoretical Study Based on DFT Method. DFT, NBO
60  2019 iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT. ---
61  2019 Localized Electronic Structure of Nitrogenase FeMoco Revealed by Selenium K-Edge High Resolution X-ray Absorption Spectroscopy. EXAFS, FeMoco, HERFD XAS
62  2019 Luminescence properties and optimized structural conformations of the S0, S1 and T1 states of a tetranuclear formamidinate complex based on AuI and AgI metal ions. MLCT
63  2019 Many-Body Quantum Dynamics by the Reduced Density Matrix Based on Time-Dependent Density-Functional Theory. ---
64  2019 Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory. XAS
65  2019 Modelling the absorption properties of polycyclic aromatic hydrocarbons and derivatives over three European cities by TD-DFT calculations. PAHs
66  2019 Modern Anesthetic Ethers Demonstrate Quantum Interactions with Entangled Photons. ISO, SEVO
67  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
68  2019 Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation. SH
69  2019 Nucleotide conjugated (ZnO)3 cluster: Interaction and optical characteristics using TDDFT. DFT, DOS, MEP
70  2019 On the Absolute Stereochemistry of Tolterodine: A Circular Dichroism Study. AC, OAB
71  2019 On the geometry dependence of tuned-range separated hybrid functionals. CT
72  2019 Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet-Triplet Energy Gaps. MRSF, MRSF-TDDFT, S-T, VEEs
73  2019 pH Controlled Intersystem Crossing and Singlet Oxygen Generation of 8-Azaadenine in Aqueous Solution. 8-AA, IC, ISC
74  2019 Phosphorescence at Low Temperature by External Heavy-Atom Effect in Zinc(II) Clusters. EHE
75  2019 Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands. TRIR
76  2019 Photoluminescence of Seven-Coordinate Zirconium and Hafnium Complexes with 2,2'-Pyridylpyrrolide Ligands. LLCT, LMCT
77  2019 Potential Application of h-BNC Structures in SERS and SEHRS Spectroscopies: A Theoretical Perspective. CPKS, h-BNCs
78  2019 Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. SOC
79  2019 Proton-Transfer-Induced Fluorescence in Self-Assembled Short Peptides. MD
80  2019 Quantum chemical studies and spectroscopic investigations on 22-amino-3-methyl-5-nitropyridine by density functional theory. 2A3M5NP, d,p, FMO, FTIR, HOMO, LUMO, MEP, NBO, PED
81  2019 Reactions of Rh2(CH3COO)4 with thiols and thiolates: a structural study. DHLA
82  2019 Real time scissor correction in TD-DFT. ---
83  2019 Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals. CIS, HF
84  2019 Reference Energies for Double Excitations. EOM-CC, sCI, TBE
85  2019 Relations between Structural and Luminescence Properties of Novel Lanthanide Nitrate Complexes with Bis-phosphoramidate Ligands. TGA
86  2019 Rotamers of p‑isopropylphenol studied by hole-burning resonantly enhanced multiphoton ionization and mass analyzed threshold ionization spectroscopy. DFT, MATI, REMPI, UV-UV
87  2019 Scrutinizing metal-ligand covalency and redox non-innocence via nitrogen K-edge X-ray absorption spectroscopy. DFT/ROCIS, XAS
88  2019 Secondary metabolites from the mangrove sediment-derived fungus Penicillium pinophilum SCAU037. ---
89  2019 Simulation of Vacuum Ultraviolet Absorption Spectra: Paraffin, Isoparaffin, Olefin, Naphthene, and Aromatic Hydrocarbon Class Compounds. PIONA, VUV
90  2019 Soft X-ray Chlorine Photolysis on Chlorobenzene Ice: An Experimental and Theoretical Study. CASSCF, NEXAFS
91  2019 Spectroscopy and Reactivity of Dialkoxy Acenes. ---
92  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
93  2019 Study on fluorescence spectroscopy of PAHs with different molecular structures using laser-induced fluorescence (LIF) measurement and TD-DFT calculation. HOMO, LIF, LUMO
94  2019 The Bonding Situation in the Dinuclear Tetra-Hydrido Complex [{5CpFe}2(mu-H)4] Revisited by Hard X-Ray Spectroscopy. DFT, HERFD-XANES, VtC-XES
95  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
96  2019 The novel excited state intramolecular proton transfer broken by intermolecular hydrogen bonds in HOF system. DFT
97  2019 Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone. DFT, ESIPT, HPQ, IC
98  2019 Theoretical insights into the effect of ligands on platinum(ii) complexes with a bidentate bis(o-carborane) ligand structure. DFT, PTMCs, SOC, ZFS
99  2019 Theoretical investigation on the interaction of benzazaborole derivatives with iodide ion: Structural, binding and fluorescence properties analysis. DFT, PADC, PADE
100  2019 Theoretical Rationalization of the Dual Photophysical Behavior of C60. DIBs