東華大學圖書館 |

語系: 繁體中文

說明(常見問題)

回圖書館首頁

手機版館藏查詢

登入

回首頁 到查詢結果 [ subject:"Molecular Dynamics." ]

切換: 標籤 | MARC模式 | ISBD

New horizons in computational chemis...

Filatov, Michael.

FindBook

Google Book

Amazon

博客來

New horizons in computational chemistry software

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	New horizons in computational chemistry software/ edited by Michael Filatov, Cheol H. Choi, Massimo Olivucci.
其他作者:	Filatov, Michael.
出版者:	Cham :Springer International Publishing : : 2022.,
面頁冊數:	viii, 316 p. :ill., digital ;24 cm.
內容註:	Technological advances in remote collaborations -- MLatom 2: An Integrative Platform for Atomistic Machine Learning -- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space -- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes -- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol -- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package -- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking -- Ensemble Density Functional Theory of Neutral and Charged Excitations.
Contained By:	Springer Nature eBook
標題:	Computational chemistry. -
電子資源:	https://doi.org/10.1007/978-3-031-07658-9
ISBN:	9783031076589

New horizons in computational chemistry software
New horizons in computational chemistry software[electronic resource] /edited by Michael Filatov, Cheol H. Choi, Massimo Olivucci. - Cham :Springer International Publishing :2022. - viii, 316 p. :ill., digital ;24 cm. - Topics in current chemistry collections,2367-4075. - Topics in current chemistry collections..

Technological advances in remote collaborations -- MLatom 2: An Integrative Platform for Atomistic Machine Learning -- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space -- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes -- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol -- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package -- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking -- Ensemble Density Functional Theory of Neutral and Charged Excitations.

This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning" and "Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.

ISBN: 9783031076589

Standard No.: 10.1007/978-3-031-07658-9doiSubjects--Topical Terms:

3350019
Computational chemistry.

LC Class. No.: QD39.3.E46 / N48 2022

Dewey Class. No.: 542.85

New horizons in computational chemistry software
LDR:03419nmm a2200349 a 4500 001 2301783
003 DE-He213
005 20220628103330.0
006 m d
007 cr nn 008maaau
008 230409s2022 sz s 0 eng d
020 $a 9783031076589 $q (electronic bk.)
020 $a 9783031076572 $q (paper)
024 7 $a 10.1007/978-3-031-07658-9 $2 doi
035 $a 978-3-031-07658-9
040 $a GP $c GP
041 0 $a eng
050 4 $a QD39.3.E46 $b N48 2022
072 7 $a PNR $2 bicssc
072 7 $a SCI013000 $2 bisacsh
072 7 $a PNRA $2 thema
082 0 4 $a 542.85 $2 23
090 $a QD39.3.E46 $b N532 2022
245 0 0 $a New horizons in computational chemistry software $h [electronic resource] / $c edited by Michael Filatov, Cheol H. Choi, Massimo Olivucci.
260 $a Cham : $b Springer International Publishing : $b Imprint: Springer, $c 2022.
300 $a viii, 316 p. : $b ill., digital ; $c 24 cm.
338 $a online resource $b cr $2 rdacarrier
490 1 $a Topics in current chemistry collections, $x 2367-4075
505 0 $a Technological advances in remote collaborations -- MLatom 2: An Integrative Platform for Atomistic Machine Learning -- Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space -- NAST: Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes -- Evolution of the Automatic Rhodopsin Modeling (ARM) protocol -- Coupled- and independent-trajectory approaches based on the exact factorization using the PyUNIxMD package -- The Static-Dynamic-Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking -- Ensemble Density Functional Theory of Neutral and Charged Excitations.
520 $a This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning" and "Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
650 0 $a Computational chemistry. $3 3350019
650 0 $a Cheminformatics. $3 605686
650 1 4 $a Computational Chemistry. $3 3595554
650 2 4 $a Molecular Dynamics. $3 3597713
650 2 4 $a Machine Learning. $3 3382522
650 2 4 $a Electronic Structure Calculations. $3 3601508
700 1 $a Filatov, Michael. $3 2179066
700 1 $a Choi, Cheol H. $3 3601507
700 1 $a Olivucci, M. $q (Massimo) $3 1613422
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer Nature eBook
830 0 $a Topics in current chemistry collections. $3 2194769
856 4 0 $u https://doi.org/10.1007/978-3-031-07658-9
950 $a Chemistry and Materials Science (SpringerNature-11644)