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Keyword [time-dependent density functional theory]
Result: 81 - 99 | Page: 5 of 5
81. Rational Manipulation And Application Of Donor-Acceptor Organic Optoelectronic Materials
82. Theoretical Research On The Braking Mechanism And Performance Of Iptycene Molecular Brake
83. Research On The Important Role Of Excited Hydrogen Bonds In Artificial Photosynthesis System
84. Theoretical Study On The Mechanism Of Excited-state Proton Transfer In Several Organic Molecular Systems
85. Kinetics And Microscopic Mechanism Of Hydrogen Transfer Reactions In The Lowest Triplet Of Nitronaphthalene Derivatives
86. Theoretical Design Of Conjugated Polyene-Based Light-Driven Molecular Motors Based On Push-Pull Electronic Structure
87. Theoretical Investigation On Photoelectric Properties Of Selected Polycyclic Conjugated Systems
88. Theoretical Study On Singlet Fission Mechanisms Regulated By Solvated Structure Dynamics Of Chromophores
89. Applications Of Time-dependent Density Functional Theory In Ultrafast Dynamics
90. Synthesis And Properties Of Platinum(Ⅱ) Complexes With Imine Phosphine Oxide/Phosphine Ligands
91. Optimization Of Algorithms And Programs For First-Principles Calculations And High-Throughput Screening Of Materials
92. First-principles Calculations On Excited-State Dynamics In Plasmon-driven Photocatalytic Reaction
93. Study On Oxidation Mechanism Of Active Oxygen Species In Photocatalytic Hydrogen Peroxide Production
94. Quantum Chemistry Study On Regulating The Energy Conversion Performance Of Triphenylamine Dyes
95. The Important Role Of Excited State Hydrogen Bond In Photocatalytic Reduction Of CO2
96. Molecular Design And Application Of Spiropyran-based Colorimetric Probe Toward Ion Detection: A Theoretical Study
97. The Influence Of Aggregation Effect And Temperature Effect On The ESIPT Process Of Flavonoid Derivative MNC Molecule
98. The Study Of Singlet And Triplet Energy Splitting Based On Density Functional Theory
99. Theoretical Study On Detection Of Small Molecule Fluorescence Probes Based On ESIPT Mechanism
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