The Resource Practical aspects of computational chemistry III, Jerzy Leszczynski, Manoj K. Shukla, editors

Practical aspects of computational chemistry III, Jerzy Leszczynski, Manoj K. Shukla, editors

Label
Practical aspects of computational chemistry III
Title
Practical aspects of computational chemistry III
Statement of responsibility
Jerzy Leszczynski, Manoj K. Shukla, editors
Contributor
Editor
Subject
Genre
Language
eng
Summary
Theoretical and Computational Chemistry research has made unparalleled advancements in understanding every expanding area of science and technology. This volume presents the state-of-the-art research and progress made by eminent researchers in the area of theoretical computational chemistry and physics. The title mirrors the name of the annual international conference Conference on Current Trends on Computational Chemistry (CCTCC) which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists, and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. The book is a valuable resource for undergraduate, graduate, and PhD students as well as established researchers
Cataloging source
GW5XE
Dewey number
542.85
Illustrations
illustrations
Index
index present
LC call number
QD455.3.E4
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/relatedWorkOrContributorDate
1949-
http://library.link/vocab/relatedWorkOrContributorName
  • Leszczynski, Jerzy
  • Shukla, Manoj
http://library.link/vocab/subjectName
  • Chemistry, Physical and theoretical
  • SCIENCE
  • Chimie
  • Science des matériaux
  • Chemistry, Physical and theoretical
  • Computational chemistry
  • Chemistry
  • Theoretical and Computational Chemistry
  • Theoretical, Mathematical and Computational Physics
  • Nanotechnology
  • Computer Appl. in Life Sciences
Label
Practical aspects of computational chemistry III, Jerzy Leszczynski, Manoj K. Shukla, editors
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-1-4899-7445-7
Instantiates
Publication
Copyright
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations -- Ph. Sonnet and D. Riedel -- Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles -- Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski -- Investigating Complex Surface Phenomena using Density Functional Theory -- Raghani Pushpa -- Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 -- 20 -- Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen -- Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8,T10, T12-POSS) Cages with Atomic and Ionic Lithium Species -- Habib U. Rehman and Steven R. Gwaltney -- Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length -- Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski -- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset -- Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha -- A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications -- H.C. Georg, T.S. Fernandes, S. Canuto, N. Takenaka, Y. Kitamura, and M. Nagaoka -- A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures -- Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson -- Advances in In Silico Research on Nerve Agents -- Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski -- Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies -- Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak -- Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes -- Jing Wang, Jiande Gu and Jerzy Leszczynski
Dimensions
unknown
Extent
1 online resource (viii, 436 pages)
File format
unknown
Form of item
online
Isbn
9781489974440
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Note
SpringerLink
Other control number
10.1007/978-1-4899-7445-7
Other physical details
illustrations (some color)
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)878661277
  • (OCoLC)ocn878661277
Label
Practical aspects of computational chemistry III, Jerzy Leszczynski, Manoj K. Shukla, editors
Link
https://ezproxy.lib.ou.edu/login?url=http://link.springer.com/10.1007/978-1-4899-7445-7
Publication
Copyright
Antecedent source
unknown
Bibliography note
Includes bibliographical references and index
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
The Scanning Tunneling Microscopy of Adsorbed Molecules on Semiconductors: Some Theoretical Answers to the Experimental Observations -- Ph. Sonnet and D. Riedel -- Models of the Interfaces in Superhard TiN-Based Heterostructures and Nanocomposites from First-Principles -- Volodymyr Ivashchenko, Stan Veprek, Patrice Turchi, Jerzy Leszczynski -- Investigating Complex Surface Phenomena using Density Functional Theory -- Raghani Pushpa -- Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1 -- 20 -- Pham Vu Nhat, Jerzy Leszczynski, and Minh Tho Nguyen -- Structure and Energetics of Polyhedral Oligomeric Silsesquioxane (T8,T10, T12-POSS) Cages with Atomic and Ionic Lithium Species -- Habib U. Rehman and Steven R. Gwaltney -- Intrinsic Magnetism in Single-Walled Carbon Nanotubes of Finite Length -- Frank Hagelberg, Jianhua Wu, Anahita Ayasoufi, Jerzy Leszczynski -- Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset -- Alexander Golbraikh, Denis Fourches, Alexander Sedykh, Eugene Muratov, Inta Liepina, Alexander Tropsha -- A Combination of the Sequential QM/MM and the Free Energy Gradient Methodologies with Applications -- H.C. Georg, T.S. Fernandes, S. Canuto, N. Takenaka, Y. Kitamura, and M. Nagaoka -- A Physics Based Hydrologic Modeling Approach to Simulate Non-point Source Pollution for the Purposes of Calculating TMDLs and Designing Abatement Measures -- Nawa Raj Pradhan, Charles W. Downer, Billy E. Johnson -- Advances in In Silico Research on Nerve Agents -- Devashis Majumdar, Szczepan Roszak, Jing Wang, Tandabany C. Dinadayalane, Bakhtiyor Rasulev, Henry Pinto and Jerzy Leszczynski -- Valence Anions of DNA-Related Systems in the Gas Phase. Computational and Anion Photoelectron spectroscopy Studies -- Piotr Storoniak, Haopeng Wang, Yeon Jae Ko, Xiang Li, Sarah T. Stokes, Soren Eustis, Kit H. Bowen, and Janusz Rak -- Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes -- Jing Wang, Jiande Gu and Jerzy Leszczynski
Dimensions
unknown
Extent
1 online resource (viii, 436 pages)
File format
unknown
Form of item
online
Isbn
9781489974440
Level of compression
unknown
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Note
SpringerLink
Other control number
10.1007/978-1-4899-7445-7
Other physical details
illustrations (some color)
Quality assurance targets
not applicable
Reformatting quality
unknown
Sound
unknown sound
Specific material designation
remote
System control number
  • (OCoLC)878661277
  • (OCoLC)ocn878661277

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