LEADER 04431nam 22006735 450 001 9910760297503321 005 20251008152022.0 010 $a981-9973-21-X 024 7 $a10.1007/978-981-99-7321-7 035 $a(MiAaPQ)EBC30861835 035 $a(Au-PeEL)EBL30861835 035 $a(DE-He213)978-981-99-7321-7 035 $a(CKB)28709061200041 035 $a(EXLCZ)9928709061200041 100 $a20231103d2023 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aAb Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map /$fby Takuro Tsutsumi 205 $a1st ed. 2023. 210 1$aSingapore :$cSpringer Nature Singapore :$cImprint: Springer,$d2023. 215 $a1 online resource (123 pages) 225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 311 08$aPrint version: Tsutsumi, Takuro Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map Singapore : Springer Singapore Pte. Limited,c2023 9789819973200 320 $aIncludes bibliographical references. 327 $aGeneral Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of ?-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion. . 330 $aThis thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning. . 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5061 606 $aReaction mechanisms (Chemistry) 606 $aChemistry, Physical and theoretical 606 $aQuantum theory 606 $aMaterials science$xData processing 606 $aElectronic structure 606 $aQuantum chemistry$xComputer programs 606 $aReaction Mechanisms 606 $aTheoretical Chemistry 606 $aExcited States 606 $aElectronic Structure Calculations 615 0$aReaction mechanisms (Chemistry) 615 0$aChemistry, Physical and theoretical. 615 0$aQuantum theory. 615 0$aMaterials science$xData processing. 615 0$aElectronic structure. 615 0$aQuantum chemistry$xComputer programs. 615 14$aReaction Mechanisms. 615 24$aTheoretical Chemistry. 615 24$aExcited States. 615 24$aElectronic Structure Calculations. 676 $a541.394 700 $aTsutsumi$b Takuro$01437797 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910760297503321 996 $aAb Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map$93598665 997 $aUNINA