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001447948 001__ 1447948
001447948 003__ OCoLC
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001447948 019__ $$a1334100458
001447948 020__ $$a9783031076589$$q(electronic bk.)
001447948 020__ $$a3031076583$$q(electronic bk.)
001447948 020__ $$z9783031076572
001447948 020__ $$z3031076575
001447948 0247_ $$a10.1007/978-3-031-07658-9$$2doi
001447948 035__ $$aSP(OCoLC)1334106577
001447948 040__ $$aEBLCP$$beng$$epn$$cEBLCP$$dGW5XE$$dYDX$$dEBLCP$$dOCLCF$$dOCLCQ$$dUKAHL$$dOCLCQ
001447948 049__ $$aISEA
001447948 050_4 $$aQD39.3.E46
001447948 08204 $$a542/.85$$223/eng/20220713
001447948 24500 $$aNew horizons in computational chemistry software /$$cMichael Filatov, Cheol H. Choi, Massimo Olivucci, editors ; with contributionsfrom Mario Barbatti [and more].
001447948 260__ $$aCham :$$bSpringer,$$c2022.
001447948 300__ $$a1 online resource (321 pages)
001447948 336__ $$atext$$btxt$$2rdacontent
001447948 337__ $$acomputer$$bc$$2rdamedia
001447948 338__ $$aonline resource$$bcr$$2rdacarrier
001447948 4901_ $$aTopics in current chemistry collections
001447948 5050_ $$aTechnological 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.
001447948 506__ $$aAccess limited to authorized users.
001447948 520__ $$aThis 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
001447948 588__ $$aOnline resource; title from PDF title page (SpringerLink, viewed July 13, 2022).
001447948 650_0 $$aComputational chemistry.
001447948 650_0 $$aCheminformatics.
001447948 655_0 $$aElectronic books.
001447948 7001_ $$aFilatov, Michael.
001447948 7001_ $$aChoi, Cheol H.
001447948 7001_ $$aOlivucci, M.$$q(Massimo)
001447948 77608 $$iPrint version:$$aFilatov, Michael.$$tNew Horizons in Computational Chemistry Software.$$dCham : Springer International Publishing AG, ©2022$$z9783031076572
001447948 830_0 $$aTopics in current chemistry collections.
001447948 852__ $$bebk
001447948 85640 $$3Springer Nature$$uhttps://univsouthin.idm.oclc.org/login?url=https://link.springer.com/10.1007/978-3-031-07658-9$$zOnline Access$$91397441.1
001447948 909CO $$ooai:library.usi.edu:1447948$$pGLOBAL_SET
001447948 980__ $$aBIB
001447948 980__ $$aEBOOK
001447948 982__ $$aEbook
001447948 983__ $$aOnline
001447948 994__ $$a92$$bISE