Computational Studies: From Molecules to Materials
暫譯: 計算研究：從分子到材料

Srivastava, Ambrish Kumar

Computational Studies: From Molecules to Materials
  • 出版商: CRC
  • 出版日期: 2026-05-21
  • 售價: $2,790
  • 貴賓價: 9.5 折 $2,650
  • 語言: 英文
  • 頁數: 272
  • 裝訂: Quality Paper - also called trade paper
  • ISBN: 1032578580
  • ISBN-13: 9781032578583
  • 相關分類: 量子 Quantum

    • 尚未上市，無法訂購

相關主題

商品描述

The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase.

Features:

  • Includes first principle methods, density functional theory, as well as molecular dynamics simulations.
  • Explores quantum chemical studies on several molecules.
  • Gives readers an overview of the power of computation.
  • Discusses superatomic clusters, superalkalis, and superhalogens.
  • Covers themes from molecules, clusters, materials, as well as biophysical systems.

This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.

商品描述(中文翻譯)

本書涵蓋了基於計算研究的多樣主題，包括基於量子化學研究和分子動力學（MD）模擬的建模與模擬。它包含了對幾種分子的量子化學研究，包括生物相關分子、液晶以及超原子簇的各種方面，包括超鹼金屬和超鹵素。書中概述了MD模擬及其在生物分子系統（如HIV-1蛋白酶和整合酶）上的應用。

特色：
- 包含第一性原理方法、密度泛函理論以及分子動力學模擬。
- 探討幾種分子的量子化學研究。
- 為讀者提供計算能力的概述。
- 討論超原子簇、超鹼金屬和超鹵素。
- 涵蓋分子、簇、材料以及生物物理系統等主題。

本書旨在為材料科學及計算和理論化學的研究人員和研究生提供參考。

作者簡介

Ambrish Kumar Srivastava is Assistant Professor at the Department of Physics in Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India. He was Junior Research Fellow (with All India Rank 18) and Senior Research Fellow of the Council of Scientific and Industrial Research (CSIR), India. He earned his Ph.D. on the topic entitled "Computational Studies on Biologically Active Molecules and Small Clusters: DFT and TDDFT Approaches" from the University of Lucknow, India, and subsequently, worked as a National Postdoctoral Fellow of the Science & Engineering Research Board (SERB) at D.D.U. Gorakhpur University. He has published over 120 research papers in various journals of international repute with an h-index of 23 and a citation index of 1700. In addition, he has authored/edited 3 books and 3 more books are currently in press. He is an active reviewer for various leading journals and reviewed more than 40 research papers so far. He is an Associate Editor of Frontiers in Physics for the section Physical Chemistry and Chemical Physics and also serves on the Editorial Board of a few journals. He is a member of various scientific societies and organizations including the American Chemical Society, Royal Society of Chemistry, Indian Chemical Society, Materials Research Society of India, etc. He has recently received the prestigious NASI-Young Scientist Platinum Jubilee Award - 2022 from the National Academy of Sciences, India. His broad research interests include Superatomic Clusters, Computational Materials Science, and Biophysics.

作者簡介(中文翻譯)

阿姆布里什·庫馬爾·斯里瓦斯塔瓦是印度戈拉克布爾大學物理系的助理教授。他曾擔任印度科學與工業研究委員會（CSIR）的初級研究員（全印度排名第18）和高級研究員。他在印度勒克瑙大學獲得了題為「生物活性分子和小簇的計算研究：DFT和TDDFT方法」的博士學位，隨後在D.D.U.戈拉克布爾大學擔任科學與工程研究委員會（SERB）的國家博士後研究員。他在各大國際知名期刊上發表了超過120篇研究論文，擁有23的h指數和1700的引用指數。此外，他還編著了3本書，目前有3本書正在出版中。他是多本領先期刊的活躍審稿人，至今已審稿超過40篇研究論文。他是《物理前沿》期刊物理化學與化學物理部分的副編輯，並在幾本期刊的編輯委員會中任職。他是多個科學學會和組織的成員，包括美國化學學會、皇家化學學會、印度化學學會、印度材料研究學會等。他最近獲得了印度國家科學院頒發的2022年NASI青年科學家白金禧年獎。他的廣泛研究興趣包括超原子簇、計算材料科學和生物物理學。

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