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两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 | ||
adf:analysis [2018/02/18 09:50] – liu.jun | adf:analysis [2023/08/06 14:20] (当前版本) – liu.jun | ||
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+ | ~~NOTOC~~ | ||
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======波函数分析、构效关系、成键分析[目录]====== | ======波函数分析、构效关系、成键分析[目录]====== | ||
<WRAP group> | <WRAP group> | ||
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=====分子与团簇===== | =====分子与团簇===== | ||
====波函数分析==== | ====波函数分析==== | ||
- | * [[adf:homolumo]] | + | * [[adf:homolumo2020]] |
- | * [[adf:eledensity]] | + | * [[adf:eledensity2020]] |
- | * [[adf:spin-density]] | + | * [[adf:spin-density2020]] |
- | * [[adf:nboaim]] | + | * [[adf:nci2020]] |
- | * [[adf:naturalbondorbitalanalysis]] | + | * [[adf:analysiswithNBO2020]] |
- | * [[adf:nbos]] | + | * [[adf:elfatbcps2020]] |
- | * [[adf:rho]] | + | * [[adf:bsse2020]] |
- | * [[adf: | + | |
- | * [[adf:bsse]] | + | |
* [[adf:elf]] | * [[adf:elf]] | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
- | * [[adf:spinor]] | + | * [[adf:spinor2020]] |
- | * [[adf:potential]] | + | * [[adf:potential2020]] |
- | * [[adf:atomiccharge]] | + | * [[adf:atomiccharge2020]] |
* [[adf: | * [[adf: | ||
- | * [[adf:bondoder]] | + | * [[adf:bondoder2020]] |
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
- | * [[adf:electrondensityatnuclei]] | + | * [[adf:densityatneuc2020]] |
- | * [[adf:freqdependentpolar]] | + | * [[adf:cddofexcitedstate2020]] |
- | * [[adf: | + | |
* [[adf:nto]] | * [[adf:nto]] | ||
- | * [[adf:socmatrix]] | + | * [[adf:socmatrix2020]] |
- | * [[adf:exciteddipolemoment]] | + | * [[adf:exciteddipolemoment2020]] |
- | * [[adf:elfatbcps]] | + | * [[adf:elfatbcps2020]] |
+ | * [[adf: | ||
====分子碎片分析==== | ====分子碎片分析==== | ||
- | * [[adf:cddofgs]] | + | * [[adf:cddofgs2020]] |
- | * [[adf:openshellfragmentanalysis]] | + | * [[adf:openshellftagmentanalysis_new2020]] |
- | * [[adf:cda]] | + | * [[adf:cda2020]] |
- | * [[adf:nocv_adf]] | + | * [[adf:nocv_adf2020]] |
- | * [[adf:nocv-disdinguishbonding]] | + | * [[adf:nocv-disdinguishbonding2020]] |
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
行 42: | 行 43: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | |||
</ | </ | ||
行 51: | 行 53: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
- | * [[adf:aimcharge]] | + | * [[adf:chargeinaminoacid2020]] |
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
====碎片分析==== | ====碎片分析==== | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
+ | * [[adf: | ||
* [[adf: | * [[adf: | ||
* [[adf: | * [[adf: |