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Abbreviation : TDDFT
Long Form : time-dependent density functional theory
No. Year Title Co-occurring Abbreviation
2020 A distinct excited-state proton transfer mechanism for 4-(N-Substituted-amino)-1H-pyrrolo[2,3-b]pyridines in aprotic and protic solvents. CHE, MeOH
2020 A new heteroleptic phosphorescent cuprous complex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses. ---
2020 A new interpretation of the ESIPT mechanism of 2-(benzimidazol-2-yl)-3-hydroxychromone derivatives. DFT, ESIPT, PECs, PESs, RDG
2020 Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes. BSE
2020 Absorption properties of a BODIPY-curved graphene nanoflake system: A theoretical investigation. CT
2020 An asymmetric aluminum active quantum plasmonic device. Al, CTP, DGP
2020 An effective strategy for simply varying relative position of two carbazole groups in the thermally activated delayed fluorescence emitters to achieve deep-blue emission. DFT, TADF
2020 Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. HF, MSA, RMS, VEEs
2020 Benzoxazine-based fluorescent probes with different auxochrome groups for cysteine detection. Cys, Hcy
10  2020 Bioluminescent Nanoluciferase-Furimamide Complex: A Theoretical Study on Different Protonation States. CT, ESs, MD, QM/MM
11  2020 Chiral Derivatives of 2-Aminotribenzotriquinacene: Synthesis and Optical Resolution. ECD, HRMS
12  2020 Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. GPUs, NAMD
13  2020 Computational study of 3-thiophene acetic acid: Molecular docking, electronic and intermolecular interactions investigations. HS, MEP, NBO, RDG
14  2020 Construction of ratiometric hydrogen sulfide probe with two reaction sites and its applications in solution and in live cells. DFT
15  2020 Contrasting Photo-Switching Rates in Azobenzene Derivatives: How the Nature of the Substituent Plays a Role. ---
16  2020 Cytotoxicity of photoactivatable bromo tricarbonyl manganese(i) compounds against human liver carcinoma cells. DMSO
17  2020 Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy. DFT, RIXS, XAS, XES, XPS
18  2020 DFT characterization and design of anthracene-based molecules for improving spectra and charge transfer. CDD, DFT, DSSCs, ET, LHE, PDOS
19  2020 DFT Study of Molecular and Electronic Structure of Ca(II) and Zn(II) Complexes with Porphyrazine and tetrakis(1,2,5-thiadiazole)porphyrazine. DFT, NBO, Pz, QTAIM, TTDPz
20  2020 Diarylheptanoids with NO production inhibitory activity from Amomum kravanh. ECD, LPS, NO
21  2020 Discovery of guaiane-type sesquiterpenoids from the roots of Daphne genkwa with neuroprotective effects. ECD, PI
22  2020 Divanillin-Based Polyazomethines: Toward Biobased and Metal-Free pi-Conjugated Polymers. ---
23  2020 Dual fluorescence in strap ESIPT systems: a theoretical study. cLR, ESIPT, LR
24  2020 Effects of site-specific substitution to hexacene and its effect towards singlet fission. EDGs, EWGs, FMO, SF, TTA
25  2020 Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network. AMPBS, d,p, DAPBS, DFT, NBOs, NLO, SCXRD
26  2020 Electrochemical and Photophysical Properties of Ruthenium(II) Complexes Equipped with Sulfurated Bipyridine Ligands. CV
27  2020 Electronic Excited States and UV-Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation. CPD, DHP
28  2020 Enhanced Circularly Polarized Luminescence Activity in Chiral Platinum(II) Complexes With Bis- or Triphenylphosphine Ligands. CPL, Dmpi
29  2020 Excitation of hydrated Li+ and Na+ to their dissociative states: The effect of hydrogen bond on the dissociation of LiO and NaO bonds and the comparison of the TD-DFT and SAC-CI excited dissociative states. direct-SAC-CI
30  2020 Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations. 8vdG
31  2020 Excitons in two-dimensional atomic layer materials from time-dependent density functional theory: mono-layer and bi-layer hexagonal boron nitride and transition-metal dichalcogenides. h-BN, MBPT
32  2020 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
33  2020 Exploring the nature of interaction and stability between DNA/RNA base pairs and defective & defect-dopant graphene sheets. A possible insights on DNA/RNA sequencing. DFT, DV, EDDM, NBO, NPA, QTAIM, Si, SW
34  2020 Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence. HF, MAEs, TADF
35  2020 Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems. FT, TDDFTB
36  2020 First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases. ESA
37  2020 Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene Photoisomerization. GS
38  2020 Guanine-adenine interactions in DNA tetranucleotide cation radicals revealed by UV/vis photodissociation action spectroscopy and theory. ---
39  2020 High-resolution iron X-ray absorption spectroscopic and computational studies of non-heme diiron peroxo intermediates. ADO, FQ, HERFD XAS
40  2020 Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach. ROKS, SGM
41  2020 Highly Efficient Phosphorescent Tetradentate Platinum(II) Complexes Containing Fused 6/5/6 Metallocycles. AAc, Ac, ACz, BP, DFT, NTO
42  2020 Highly Emissive Dinuclear Platinum(III) Complexes. LMMCT, NIR, OLEDs
43  2020 Highly oxygenated and rearranged limonoids from the stem barks of Entandrophragma utile. ---
44  2020 Hispidulones A and B, two new phenalenone analogs from desert plant endophytic fungus Chaetosphaeronema hispidulum. ECD
45  2020 How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? ---
46  2020 Hydrostatic Pressure-Induced Spectral Variation of Reichardt's Dye: A Polarity/Pressure Dual Indicator. ---
47  2020 Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. ---
48  2020 Innovative Organic Electroluminescent Materials with a Doublet Ground State: A Theoretical Investigation. FQE
49  2020 Insight into Antioxidant and Photoprotective Properties of Natural Compounds from Marine Fungus. DFT, dHAT, dSET-PT, dSPL-ET, HT, PEA, RAF, TST, UVR
50  2020 Insights into Excitonic Dynamics of Terpolymer-Based High-Efficiency Nonfullerene Polymer Solar Cells: Enhancing the Yield of Charge Separation States. BDD, DFT, PCEs
51  2020 Insights into the Luminescence Thermochromism of a Triarylboron Derivative: The Role of Intramolecular Group Interaction. CC
52  2020 Insights into the Photoinduced Isomerization Mechanisms of a N,C-Chelate Organoboron Compound: A Theoretical Study. CASSCF, ppy
53  2020 Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis. MOs, NCs, NPs, NTOs
54  2020 Is the origin of green fluorescence in unsymmetrical four-ring bent-core liquid crystals single or double proton transfer? BCLCs
55  2020 LCAO-TDDFT-k- omega : spectroscopy in the optical limit. GR, KS, LCAOs, Pn
56  2020 LiB13: A New Member of Tetrahedral-Typed B13 Ligand Half-Surround Cluster. AdNDP, CALYPSO, DFT, PES
57  2020 Luminescence Tunable Europium and Samarium Complexes: Reversible On/Off Switching and White-Light Emission. bpy, DFT, TPA
58  2020 Mechanism and kinetics of diuron oxidation by hydroxyl radical addition reaction. d,p, SCT
59  2020 New Insights into the Excited State Dynamics of Quinoline-Pyrazole Isomerism. ESIPT, PT-2, TICT
60  2020 New Selenonapthaquinone-Based Copper (II) Complexes as the Next- Generation Photochemotherapeutic Agents. AO/EB, DCFH-DA, FACS
61  2020 New Sensitive and Selective Chemical Sensors for Ni2+ and Cu2+ Ions, Sensing Mechanism Insights through DFT Methods. LMCT
62  2020 Non-covalent interactions between epinephrine and nitroaromatic compounds: A DFT study. DFT, NBO, NCI
63  2020 Peptoid-Conjugated Magnetic Field-Sensitive Exciplex System at High and Low Solvent Polarities. ExE, MFE, RIP
64  2020 Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. cNDI, GGA, GH, RSH
65  2020 Photochemical mechanism of DEACM uncaging: a combined time-resolved spectroscopic and computational study. LGs, PES, PPGs, VIS-pump IR-probe
66  2020 Photodecomposition properties of brominated flame retardants (BFRs). BFRs, DFT, EH-L
67  2020 Photoionization Dynamics of the Tetraoxo Complexes OsO4 and RuO4. ---
68  2020 Photoionization of C60: Effects of Correlation on Cross Sections and Angular Distributions of Valence Subshells. DFT
69  2020 Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies. ACFDT, BSE, PESs
70  2020 Pyridinium-substituted tetraphenylethylene salt-based photosensitizers by varying counter anions: a highly efficient photodynamic therapy for cancer cell ablation and bacterial inactivation. AIEgens, NIR
71  2020 Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT). BODIPY, TICT
72  2020 Quantitative prediction of electronic absorption spectra of copper(II)-bioligand systems: Validation and applications. HSA, MAPD, PrP, SD
73  2020 Rational design of visible light panchromatic absorption laser dye molecules: The first principle study. DFT
74  2020 Real-time ab initio simulation of inelastic electron scattering using the exact, density functional, and alternative approaches. ALDA
75  2020 Regioisomeric Family of Novel Fluorescent Substrates for SHIP2. ---
76  2020 Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory. ADFs, GKS, KS
77  2020 Revised excited-state intramolecular proton transfer of the 3-Aminophthalimide molecule: A TDDFT study. 3AP, ESIPT
78  2020 Selective Chromogenic Recognition of Copper(II) Ion by Thiacalix[4]arene Tetrasulfonate and Mechanism. ---
79  2020 Sensing mechanism of a fluorescent probe for thiophenols: Invalidity of excited-state intramolecular proton transfer mechanism. DFT, ESIPT, FMOs, PESs, PET
80  2020 Sensing mechanism of a ratiometric near-infrared fluorescent chemosensor for cysteine hydropersulfide: Intramolecular charge transfer. DFT, ICT
81  2020 Simulation of Vacuum Ultraviolet Absorption Spectra: Paraffin, Isoparaffin, Olefin, Naphthene, and Aromatic Hydrocarbon Class Compounds. PIONA, VUV
82  2020 Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation. EXAFS, XANES
83  2020 Spectroscopic and TDDFT investigation of highly selective fluoride sensors by substituted acyl hydrazones. ---
84  2020 Spectroscopic investigation of pi-acceptors in the determination and photoinduced degradation of Sulfacetamide. CHL, CT, DDQ, PA, SA
85  2020 Structural Characterization, DFT Calculation, NCI, Scan-Rate Analysis and Antifungal Activity against Botrytis cinerea of (E)-2-{[(2-Aminopyridin-2-yl)imino]-methyl}-4,6-di-tert-butylphenol (Pyridine Schiff Base). NCI
86  2020 Structural Dynamics and Stereoselectivity of Chiral Benzylideneamine N,C-Chelate Borane Photo-Thermal Isomerization. BN-COT, bza, CD
87  2020 Structure, Dynamics, and Photophysical Properties of a Series of [Pt(NH2R)4]-[PtX4] Complexes. ---
88  2020 Study on fluorescence spectroscopy of PAHs with different molecular structures using laser-induced fluorescence (LIF) measurement and TD-DFT calculation. HOMO, LIF, LUMO
89  2020 Synthesis, Photophysics, and Reverse Saturable Absorption of trans-Bis-cyclometalated Iridium(III) Complexes (C^N^C)Ir(R-tpy)+ (tpy = 2,2':6',2″-Terpyridine) with Broadband Excited-State Absorption. 4'-R-tpy, NIR, RSA
90  2020 Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one. CMDP, d,p
91  2020 TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids. FREAs
92  2020 TDDFT study on the photophysical properties of coumarinyl chalcones and sensing mechanism of a derived fluorescent probe for hydrogen sulfide. DFT, DNP, PET
93  2020 Termitomenins A-E: Five new lignans from Terminalia chebula var. tomentella (Kurz) C. B. Clarke. ECD
94  2020 The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study. DFT
95  2020 The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen. TS
96  2020 The protective effect of nitronyl nitroxide radical on peroxidation of A549 cell damaged by iron overload. ESR, FAC, IR, OMe, UV-vis, XRD
97  2020 The Role of MLCT states in the Franck-Condon region of neu-tral, heteroleptic Cu(I)-4H-imidazolate complexes: A Spectro-scopic and Theoretical Study. MLCT, RR
98  2020 Theoretical Analysis of Fe K-Edge XANES on Iron Pentacarbonyl. FDM, FEBID, XANES
99  2020 Theoretical and experimental investigation of the antioxidative activity of monascin. DFT, DPPH, ESR
100  2020 Theoretical investigation of electronic and optical properties of nitrogen doped triangular shaped graphene quantum dots. MI, TQDs