Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond... - Abstract - Europe PMC
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Department of Chemistry, Faculty of Science, Hokkaido University , Sapporo 060-0810, Japan.
Andrey Lyalin
National Institute for Materials Science
Satoshi Maeda
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University , Kyoto 615-8245, Japan.
Tetsuya Taketsugu
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University , Kyoto 615-8245, Japan.
Department of Chemistry, Faculty of Science, Hokkaido University , Sapporo 060-0810, Japan.
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University , Kyoto 615-8245, Japan.
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[01 Apr ):]
Journal Article
A new theoretical approach to find metal-cluster-catalyzed single bond activation pathways is introduced. The proposed approach combines two automated reaction path search techniques: the anharmonic downward distortion following (ADDF) and the artificial force induced reaction (AFIR) methods, developed in our previous works [Maeda, S.; Ohno, K.; Morokuma, K. Phys. Chem. Chem. Phys. 83-3701]. A simple model reaction of the H-H bond activation catalyzed by Aun (n = 7, 8) clusters is considered as an example. We have automatically found 33 and 20 transition-state (TS) structures for H2 dissociation on Au7 and Au8 clusters, respectively, and successfully identified the best dissociation pathways with the lowest barrier. Systematic analysis of the structure-dependent reactivity of small gold clusters is performed. It is demonstrated that the most stable structures of the gold clusters are not always highly reactive and several isomeric structures must be taken into account for adequate description of the reaction rates at finite temperatures. The proposed approach can serve as a promising tool for investigation of the chemical reactions catalyzed by small metal clusters.
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CitePeer Related ArticlesDiazaphenalenyl-containing spin sources designed by standardization of intramolecular magnetic... - Abstract - Europe PMC
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Kyoung Chul Ko
Sungkyunkwan University Department of Chemistry
Seung Uk Son
Jin Yong Lee
[10 Jun ):]
Journal Article
A new series of neutral radicals (DP1-DP6) based on diazaphenalenyl were designed via heteroatomic modifications. As spin sources, the designed radicals were implemented in four different diradical model systems (models I, II, III, and IV) by changing the reference radical and the linkage, and their magnetic interactions between the designed radicals and the reference radical were investigated by using density functional theory calculations. The trend in strength of magnetic interactions of radicals was found to be identical in different model systems. The strength of magnetic interactions could be understood by spin density distributions and NICS values. Our results will be helpful in designing and controlling the organic magnetic materials incorporated with diazaphenalenyl derivatives. In particular, as a new family of spin source radical, DP3 could be a potential candidate in designing new organic magnetic materials due to its strong magnetic coupling and high stability in diradical systems.
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CitePeer Related Articles相关资源：
龙之谷祭祀怎么过
传奇最经典网页版，多人团战跨服竞技玩法冰火战场，十年最经典游戏，英雄合击，3D特效绚丽，赶紧注册试玩一下，
去高级梅音那接任务，然后会自动回到过去，跟杰克讲话，选择职业。
然后又自动回到凯德拉关卡，和高级牧师梅音对话，去试练间，试练间共有3关，每次要击破裂纹的，两边点着鬼火的墙壁进入下一关，在这个过程中要保护信念的守护小狗不被杀死。只要跑快点到门那边，在门上砸技能，自带的盾击这时也很有用，这样小狗才不容易死。
路线是一直往前走，砸了2个门，然后往右走，砸第三个门。
门砸完后，最后会出现N个牧师杰克，杀死说话的，站中间的那个，放心，他不会还手的，这样第一个任务就完成了。
再和梅音讲话，接任务，然后去袭击者埋伏点，通关后，会自动到牧师杰克身边去，和他对话。
最后回凯德拉关卡，找梅音，完成任务。
会送武器给你~
龙之谷祭祀二转职任务放弃能重接么
可以接的，一般是找学技能的那个师傅NPC，应该是莲花沼泽的牧师NPC，名字不记得了好像叫牧师艾诺。
龙之谷祭祀转职问题
圣徒：纯堆面板，堆防御的职业，输出相对较弱，生存率高（没有圣骑高），魔攻高才是王道，因为治愈之手是按魔攻高低来决定加血量的，对于装备需求，没什么特别，疯狂堆魔攻就好了，不用堆致命和最终，相对来说是个不怎么花钱的职业，至需要提高意识和各大副本巢穴的经验！
雷神：堆属性，十字军的好基友，持续输出，可以辅助，可以加血，可以输出，是当年1带7、2带6海龙的职业，堆光，堆致命，堆最终，魔攻只能依赖武器高强，目前巢穴比较热门的职业，在能奶能辅助的情况下还能进行非常可观的持续输出效果，但是治愈之手的奶量相对圣徒比较低，依赖光攻致命最终的效果进行强力输出的属性职业，资金投入较高。
手打怪累的~~ 以上是这2个职业的分析，个人观点&&&& LZ看看喜欢哪个
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