24小时热门版块排行榜    

汕头大学海洋科学、生物学、生物与医药等3个专业接受调剂
查看: 2587  |  回复: 61
【奖励】 本帖被评价54次,作者shileijerry增加金币 43
当前只显示满足指定条件的回帖,点击这里查看本话题的所有回帖

shileijerry

至尊木虫 (知名作家)


[资源] 密度问题:探索电子密度的概念在化学,生物,和材料科学

A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences
密度问题:探索电子密度的概念在化学,生物,和材料科学
About this Book
The origins and significance of electron density in the chemical, biological, and materials sciences
Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems.
With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions.
The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces.
An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.
Table of contents :
A MATTER OF DENSITY......Page 2
CONTENTS......Page 6
PREFACE......Page 8
CONTRIBUTORS......Page 10
1 INTRODUCTION OF PROBABILITY CONCEPTS IN PHYSICS—THE PATHTO STATISTICAL MECHANICS......Page 12
FURTHER READING......Page 25
2.1 QUANTA OF RADIATION......Page 26
2.2 ADIABATIC INVARIANTS......Page 29
2.3 PROBABILITY LAWS......Page 30
2.4 MATTER WAVES......Page 33
2.5 QUANTUM STATISTICS......Page 34
2.6 MATRIX MECHANICS AND COMMUTATION RELATIONS......Page 35
2.7 WAVE FUNCTIONS......Page 38
2.8 THE STATISTICS OF ELECTRONS......Page 40
2.9 DOES GOD PLAY DICE?......Page 42
REFERENCES......Page 47
3.1 MOLECULAR STRUCTURE......Page 52
3.2 SELF-CONSISTENT TREATMENT OF MANY-ELECTRONSYSTEMS......Page 57
3.3 DENSITY MATRICES AND ELECTRON CORRELATION......Page 61
3.4 EXPERIMENTAL DETERMINATION OF THE ELECTRON DENSITY......Page 65
3.4.1 Determination of the Unit Cell Constants and Their Use in Ascertaining the Contents of the Unit Cell......Page 69
3.5 CONCLUDING REMARKS......Page 75
REFERENCES......Page 76
4 ATOMS IN MOLECULES......Page 78
4.1 CRITICAL POINTS OF THE ELECTRON DENSITY......Page 79
4.2 VIRIAL PARTITIONING OF THE ELECTRON DENSITY......Page 82
4.3 THE BOND PATH AND THE MOLECULAR GRAPH......Page 87
4.4 CATASTROPHE POINTS IN THE CHANGE OF MOLECULAR STRUCTURE......Page 89
4.5 TOPOLOGY OF THE LAPLACIAN DISTRIBUTION......Page 91
4.6 THE FERMI HOLE AND ELECTRON DELOCALIZATION......Page 94
4.7 ELECTRON LOCALIZATION FUNCTION......Page 97
4.8 THE SOURCE FUNCTION......Page 100
4.9 STOCKHOLDER PARTITIONING OF THE ELECTRON DENSITY......Page 103
4.10 ATOMS IN MOMENTUM SPACE......Page 107
4.11 DENSITY MATRIX PARTITIONING......Page 108
4.12 CONCLUDING REMARKS......Page 113
4.13 EPILOGUE......Page 114
REFERENCES......Page 115
5.1 THE HOHENBERG–KOHN THEOREMS......Page 118
5.2 THE CHEMICAL POTENTIAL......Page 122
5.3 THE EXCHANGE-CORRELATION HOLE......Page 124
5.4 THE KOHN–SHAM EQUATION......Page 125
5.5 A MATTER OF PHASE......Page 129
REFERENCES......Page 132
6.1 THE CHALLENGE OF DENSITY-FUNCTIONAL THEORY......Page 136
6.2 EXCHANGE AND CORRELATION FUNCTIONALS......Page 138
6.3 INGREDIENTS AND TECHNIQUES FOR CONSTRUCTING DENSITY FUNCTIONAL APPROXIMATIONS......Page 141
6.4 NONEMPIRICAL DERIVATION AND LOCAL DENSITY MODELS......Page 143
6.5 SEMILOCAL FUNCTIONALS BEYOND THE LOCAL DENSITY APPROXIMATION......Page 145
6.6 CONSTRAINT SATISFACTION......Page 147
6.7 THE COMEBACK OF EXACT EXCHANGE: GLOBAL AND LOCAL HYBRIDS......Page 153
6.8 THE BEST OF BOTH WORLDS: RANGE-SEPARATED HYBRIDS......Page 155
6.9 EMPIRICAL FITS......Page 157
6.10 CORRELATION FUNCTIONALS COMPATIBLE WITH EXACT EXCHANGE......Page 159
6.11 CURRENT TRENDS AND OUTLOOK FOR THE FUTURE......Page 162
REFERENCES......Page 166
7.1 INTRODUCTION......Page 168
7.2.1 Global Reactivity Descriptors......Page 169
7.2.2 Local Reactivity Descriptors......Page 177
7.3 MOLECULAR ELECTRONIC STRUCTURE PRINCIPLES......Page 183
7.3.2 Electrophilicity Equalization Principle......Page 184
7.3.3 Hard–Soft Acid–Base (HSAB) Principle......Page 185
7.3.5 Minimum Polarizability Principle......Page 187
7.4 CONCEPTUAL DFT AS A USEFUL TOOL TOWARDS ANALYZING CHEMICAL REACTIVITY......Page 188
7.4.2 Structure, Bonding, Reactivity, and Aromaticity in Cluster Assemblies......Page 189
7.4.3 Bond-Stretch Isomerism......Page 194
7.4.4 Analysis of the Toxic Effects of Different Molecules through QSAR/QSTR-Based Model......Page 196
7.4.5 CDFT as a Novel Tool toward Designing Suitable Storage Materials for Trapping Hydrogen......Page 200
7.5 CONCLUDING REMARKS......Page 205
REFERENCES......Page 206
8.1 THE MOLECULAR SIMILARITY PRINCIPLE IN DRUG DESIGN......Page 214
8.2 ELECTRON-DENSITY-BASED ATOMIC AND MOLECULAR SIMILARITY ANALYSIS......Page 217
8.3 MOLECULAR SIMILARITY MEASURES FROM CRITICAL POINTS OF THE ELECTRON DENSITY......Page 225
8.4 ELECTRON-DENSITY-DERIVED MOLECULAR SURFACE DESCRIPTORS......Page 228
8.5 ALIGNMENT-FREE MOLECULAR SHAPE AND ELECTRONIC PROPERTY DESCRIPTORS......Page 233
8.6 NETWORK GRAPHS FROM MOLECULAR SIMILARITY......Page 235
REFERENCES......Page 238
9.1 THE ELECTRONIC DENSITY......Page 244
9.2 THE ELECTROSTATIC POTENTIAL......Page 245
9.3 THE AVERAGE LOCAL IONIZATION ENERGY......Page 248
9.4.1 Overview......Page 250
9.4.2 Noncovalent Interactions: Chemical Vapor Sensing......Page 252
9.4.3 Covalent Interactions: Graphene......Page 256
9.4.4 Carbon Nanotubes......Page 260
9.5 SUMMARY......Page 263
REFERENCES......Page 264
10.1 INTRODUCTION......Page 268
10.3 A POSTULATE AND ITS EXISTING SUPPORT......Page 271
10.4 STRUCTURE OF MOTION, TRANSFERABILITY, AND ANISOTROPY......Page 275
10.5 CONCLUSION......Page 279
REFERENCES......Page 280
11.1 INTRODUCTION......Page 282
11.2 THE PREDICTIVE CAPABILITY OF DFT......Page 283
11.3 SLAB MODELS USED IN SURFACE/INTERFACE STUDIES......Page 285
11.4 THE SURFACE ENERGY AND ISSUES WITH POLAR SURFACES......Page 287
11.5 ADSORBATE ON SURFACES—ENERGETICS AND THE WULFF CONSTRUCTION......Page 293
11.5.1 CdSe Crystallites......Page 294
11.5.3 WC crystallites......Page 297
11.6 ADSORBATES ON SURFACES—ELECTRONIC STRUCTURE......Page 300
11.7 SURFACE PHASE DIAGRAMS: FIRST PRINCIPLES THERMODYNAMICS......Page 303
11.8 INTERFACE PHASE DIAGRAMS: FIRST PRINCIPLES THERMODYNAMICS......Page 308
11.8.1 Interface Phase Diagrams Not Including Vibrational and Configurational Energies......Page 313
11.8.2 Impact of Other Factors (For Example, the Vibrational and Configurational Energy Contributions) on Interface Phase Diagrams......Page 315
REFERENCES......Page 319
INDEX......Page 324
SUPPLEMENTAL IMAGES......Page 330
回复此楼

» 本帖附件资源列表

» 收录本帖的淘帖专辑推荐

经典资源帖 专业书籍(外文版)WM 物理化学材料类书籍 专业书籍之材料加工
自然科学 文集 待下载,好资源 瀛︿範
电化学-第一性原理

» 本帖已获得的红花(最新10朵)

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐,对您同样有帮助:

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

cs2264

新虫 (小有名气)


送红花一朵
good
52楼2017-05-18 22:32:43
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
简单回复
cs226451楼
2017-05-18 22:32   回复  
五星好评  顶一下,感谢分享!
相关版块跳转 我要订阅楼主 shileijerry 的主题更新
☆ 无星级 ★ 一星级 ★★★ 三星级 ★★★★★ 五星级
普通表情 高级回复(可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 材料080500 275分求调剂 +4 张书源 2025-04-05 4/200 2025-04-06 01:23 by Ade.
[考研] 资源与环境初试274求调剂 +20 程123-- 2025-03-30 25/1250 2025-04-05 23:47 by 子訡千羽
[考研] 0703化学,298分求调剂 +10 五岭逶迤 2025-04-05 10/500 2025-04-05 22:27 by 子訡千羽
[考研] 化学工程085602调剂 总分304 +6 妮小汁 2025-04-05 6/300 2025-04-05 21:08 by liangzixue
[考研] 济南大学视觉计算与智能感知课题研究生调剂 +4 M0range 2025-03-30 4/200 2025-04-05 18:37 by mqjbsa
[考研] 化学工程 288分求调剂 +15 968574 2025-04-04 16/800 2025-04-05 16:00 by yulian1987
[考研] 一志愿南京工业大学,材料与化工,专硕301分求调剂 +14 刘凯玉2038 2025-03-31 17/850 2025-04-05 09:12 by nanaliuyun
[考研] 求助085602化学工程调剂 304分 +3 妮小汁 2025-04-05 5/250 2025-04-05 00:55 by 妮小汁
[考研] 293求调剂 +15 15969667755 2025-04-01 15/750 2025-04-05 00:13 by 888汉
[考研] 085500数一英一283求调剂 +3 忧郁的番茄! 2025-04-02 3/150 2025-04-03 23:36 by zhq0425
[考研] 一志愿长安大学材料与化工263分求调剂 +13 sushijiu 2025-04-01 13/650 2025-04-03 17:04 by 褚迎松小小
[考研] 电子信息298,希望可以往机械,农业,环境,材料方向调剂 +3 捣蛋猫爱捣蛋 2025-04-03 3/150 2025-04-03 10:30 by 褚迎松小小
[考研] 299求调剂 +7 LLLLcx618 2025-03-31 7/350 2025-04-02 23:26 by 诗与自由
[考研] 材料与化工(085600)求调剂 +13 想上个好学校啊 2025-04-02 13/650 2025-04-02 23:22 by 褚迎松小小
[考研] 337分合工大材料求调剂 +7 可清风拂山岗 2025-04-01 8/400 2025-04-02 23:16 by zhangzhencsu
[考研] 282求调剂 +7 干活计刚刚 2025-04-02 7/350 2025-04-02 10:57 by 呼大怪
[考研] 297求调剂 +14 宇不是雨 2025-04-01 15/750 2025-04-02 10:29 by panzt
[考研] 本科高分子材料与工程,考研英一数二277分求调剂 +6 幼儿园扛把子100 2025-04-01 6/300 2025-04-02 08:46 by 648590014
[考研] 327求调剂 +13 yzmsxm 2025-03-30 13/650 2025-04-01 21:10 by luoyongfeng
[考研] 313求调剂 +6 Pj. 2025-03-31 6/300 2025-03-31 18:49 by DNDYR
信息提示
请填处理意见
复试调剂复试调剂
复试调剂二维码获取复试 & 调剂指南!微信扫一扫
商务合作商务合作
商务合作二维码商务合作咨询微信扫一扫(备注:商务合作)
学术干货学术干货
学术干货二维码微信扫一扫了解最新学术干货
论文辅导论文辅导
论文辅导二维码微信扫一扫添加老师,免费咨询
师资招募师资招募