Electron Localization-Delocalization Matrices

這本書建立了理論化學和數學化學的兩個分支之間的橋樑：化學圖論和電子結構計算。儘管這兩個領域已經發展出各自的技術、問題、方法和喜愛的基準案例，但作者們通過使用局部化-離域化矩陣（LDM）將它們結合在一起。LDM是一種新穎的分子描述符，通過將複雜的電子信息壓縮成一個數學可管理的對象，對分子進行指紋識別。在這本書中，作者們介紹了基於LDM的建模技術。他們的技術提供了高準確性和強大的預測能力，往往明顯超越了單獨使用這兩種方法的潛力。除了對這個新的理論化學領域進行全面且易於理解的介紹外，作者還提供了他們自行開發的免費軟件供讀者下載，以便讀者可以嘗試運行自己的模擬。所描述的方法非常通用，可以輕鬆實施用於計算各種性質和參數，例如蚊子驅避活性、離子液體性質、環狀分子的局部芳香性、log P值、pKa值、LD50、腐蝕抑制活性以及路易斯酸鹼性等等。免費可下載的軟件幫助讀者自動化分析本書中描述的矩陣，從而促進了所描述方法的應用。

Chérif F. Matta is Full Professor and Chair in the Department of Chemistry and Physics at the Mount Saint Vincent University (MSVU), and an Honorary Professor at the Departments of Chemistry of Universite Laval, Dalhousie University, Saint Mary's University, all in Canada, and Zewail City for Science and Technology in Egypt. After a B.Sc. in pharmaceutical sciences from Alexandria University (Egypt), Chérif Matta received his Ph.D. in theoretical quantum chemistry from McMaster University (Canada) in 2002. He then spent time as Postdoctoral Researcher at the University of Toronto, Canada, with Nobel Laureate John C. Polanyi, and at Dalhousie University. He became Assistant Professor at MSVU in July 2006, Associate Professor in 2009, and Full Professor in 2018. Chérif F. Matta has held Adjunct Professorship at McMaster University (2004-2005) and Invited Visiting Professorship (2007-2012) at the Université Henri Poincaré (re-named Université de Lorraine) in Nancy, France, from which he also earned his Habilitation à diriger des recherches (HDR, in 2009). His research interests in theoretical chemistry are documented in numerous original publications and four books, two of which he has edited. His achievements have been honored with prestigious awards, such as his naming as Fellow of the American Association for the Advancement of Science and the African Academy of Science, or the John C. Polanyi Prize in Chemistry in 2004. Chérif Matta is an experienced and engaged teacher, lecturing university courses at different levels and supervising numerous research students. In his spare time, Chérif Matta devotes to artistic oil painting, both of non-scientific and scientific motifs, and an amateur astronomer. The latter documents his strong interest in esthetics in science and beauty of the form which amplifies the underlying formal mathematical and logical beauty.

Ronald L. Cook is currently the CTO of Molecular Design Innovations, LLC., 754 S BraunSt, Lakewood CO USA (formerly a Principal Scientist TDA Research, Inc., in Golden, CO, USA). He obtained his B.A. in Chemistry from the University of North Colorado in 1977 and a Ph.D. in Organometallic Chemistry from Utah State University in 1983. In the years 1982-84, he worked as a Postdoc at the Ohio State University, before joining Eltron Research, Inc., as a Scientist/Research Manager. From 1992 to 2021, he was with TDA Research, Inc., as Principal Scientist. His current interest and research focus is on the development of novel descriptors from localization-delocalization matrices that can be used to develop predictive models for new materials and molecules. His achievements are documented in 21 patents, numerous original publications (57), and conference presentations. As Principal Scientist, Ronald Cook often leads in-house workshops on various topics, such as nanotechnology, nonlinear modeling, and data analysis and investing.

Paul W. Ayers is Professor at the Department of Chemistry & Chemical Biology, McMaster University, Canada. He received his B.S. in chemistry, mathematics, and physics from Lipscomb University (Nashville, Tennessee, USA) and a Ph.D. in Chemistry from the University of North Carolina at Chapel Hill (USA) in 2001 (with Robert Parr); he was then a National Institutes of Health postdoctoral fellow at Duke University (with Weitao Yang). Since 2002, he has been a faculty member at McMaster University, rising to full professor in 2013. His research interests in developing new mathematical and computational tools for describing and predicting chemical processes, especially chemical reactions, are documented in nearly 400 publications and have been the subject of more than 300 invited presentations. He co-founded the QC-Devs international consortium for free and open-source software.

Chérif F. Matta是加拿大聖文森特山大學（Mount Saint Vincent University，簡稱MSVU）化學和物理學系的全職教授和系主任，並擔任加拿大拉瓦爾大學（Universite Laval）、達爾豪斯大學（Dalhousie University）、聖瑪麗大學（Saint Mary's University）以及埃及茲瓦伊爾科學與技術城（Zewail City for Science and Technology）化學系的名譽教授。Chérif Matta在埃及亞歷山大大學（Alexandria University）獲得藥學學士學位後，於2002年在加拿大麥克馬斯特大學（McMaster University）獲得理論量子化學博士學位。他曾在加拿大多倫多大學（University of Toronto）與諾貝爾獎得主約翰·C·波蘭尼（John C. Polanyi）合作進行博士後研究，並在達爾豪斯大學（Dalhousie University）進行研究。他於2006年7月成為MSVU的助理教授，2009年晉升為副教授，2018年晉升為全職教授。Chérif F. Matta曾擔任麥克馬斯特大學的兼職教授（2004-2005），並於2007年至2012年間擔任法國南希亨利·普安卡雷大學（現更名為洛林大學）的邀請訪問教授，並在該校獲得研究導向博士資格（HDR，2009年）。他在理論化學領域的研究興趣在許多原創著作和四本書中有所記錄，其中兩本是他編輯的。他的成就獲得了許多著名獎項的肯定，例如被選為美國科學促進協會（American Association for the Advancement of Science）和非洲科學院（African Academy of Science）的會士，以及2004年的約翰·C·波蘭尼化學獎。Chérif Matta是一位經驗豐富且積極投入的教師，他在不同層次的大學課程中講授並指導了許多研究生。在閒暇時間，Chérif Matta致力於藝術油畫創作，包括非科學和科學主題，並是一位業餘天文學家。後者體現了他對科學美學和形式美的濃厚興趣，這種美學加強了底層數學和邏輯美的表達。

Ronald L. Cook目前是Molecular Design Innovations, LLC.的首席技術官，位於美國科羅拉多州拉科伍德市S BraunSt 754號（曾任美國科羅拉多州Golden的TDA Research, Inc.的首席科學家）。他於1977年在北科羅拉多大學（University of North Colorado）獲得化學學士學位，並於1983年在猶他州立大學（Utah State University）獲得有機金屬化學博士學位。1982年至1984年期間，他在俄亥俄州立大學（Ohio State University）擔任博士後研究員，然後加入Eltron Research, Inc.擔任科學家/研究經理。從1992年到2021年，他一直在TDA Research, Inc.擔任首席科學家。他目前的興趣和研究重點是從局部化-電離化矩陣中開發新的描述符，用於開發新材料和分子的預測模型。他的成就在21項專利、大量原創著作（57篇）和會議報告中有所記錄。作為首席科學家，Ronald Cook經常主持公司內部的各種研討會，如納米技術、非線性建模和數據分析等。

Paul W. Ayers是加拿大麥克馬斯特大學（McMaster University）化學與化學生物學系的教授。他在美國田納西州納什維爾的Lipscomb大學獲得化學、數學和物理學學士學位，並於2001年在北卡羅來納大學教堂山分校（University of North Carolina at Chapel Hill）獲得化學博士學位（師從Robert Parr），然後在杜克大學擔任國家衛生研究院（National Institutes of Health）的博士後研究員（師從Weitao Yang）。自2002年以來，他一直是麥克馬斯特大學的教職員工，並於2013年晉升為正教授。他在開發描述和預測化學過程（尤其是化學反應）的新數學和計算工具方面的研究興趣在近400篇著作中有所記錄，並成為300多個邀請演講的主題。他共同創辦了QC-Devs國際聯盟，致力於自由和開源軟件的發展。