FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2897043152> ?p ?o ?g. }

• W2897043152 abstract "The adequate exploration of the phase space of a chromophore is a fundamental necessity for the simulation of their optical and photophysical properties, taking into account the effects of vibrational motion and, most importantly, the coupling with a (non-homogeneous) molecular environment. A representative set of conformational snapshots around the Franck-Condon region is also required to perform non-adiabatic molecular dynamics, for instance in the framework of surface hopping. Indeed, in the latter case one needs to prepare a set of initial conditions providing a meaningful and complete statistical base for the subsequent trajectory propagation. In this contribution, we propose two new protocols for molecular dynamics-based phase space sampling, called local temperature adjustment and individual QM/MM-based relaxation. These protocols are intended for situations in which the popular Wigner distribution sampling procedure is not applicable-as it is the case when anharmonic or nonlinear vibrations are present-and where regular molecular dynamics sampling might suffer from an inaccurate distribution of internal energy or from inaccurate force fields. The new protocols are applied to the case of phase space sampling of [Re(CO)3(Im)(Phen)]+ (im, imidazole; phen, phenanthroline) in aqueous solution, showing the advantages and limitations of regular Wigner and molecular dynamics sampling as well as the strengths of the new protocols." @default.
• W2897043152 created "2018-10-26" @default.
• W2897043152 creator A5008682258 @default.
• W2897043152 creator A5018558898 @default.
• W2897043152 creator A5032338232 @default.
• W2897043152 creator A5083108613 @default.
• W2897043152 date "2018-10-17" @default.
• W2897043152 modified "2023-10-10" @default.
• W2897043152 title "Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems" @default.
• W2897043152 cites W1840725056 @default.
• W2897043152 cites W1965379488 @default.
• W2897043152 cites W1965851511 @default.
• W2897043152 cites W1967236984 @default.
• W2897043152 cites W1971499243 @default.
• W2897043152 cites W1976161355 @default.
• W2897043152 cites W1976499671 @default.
• W2897043152 cites W1976703151 @default.
• W2897043152 cites W1997151511 @default.
• W2897043152 cites W2002161162 @default.
• W2897043152 cites W2003914646 @default.
• W2897043152 cites W2015249872 @default.
• W2897043152 cites W2019066397 @default.
• W2897043152 cites W2023581186 @default.
• W2897043152 cites W2025504048 @default.
• W2897043152 cites W2028618745 @default.
• W2897043152 cites W2033288176 @default.
• W2897043152 cites W2035879838 @default.
• W2897043152 cites W2037821904 @default.
• W2897043152 cites W2045446729 @default.
• W2897043152 cites W2047495900 @default.
• W2897043152 cites W2049123417 @default.
• W2897043152 cites W2052919807 @default.
• W2897043152 cites W2055563809 @default.
• W2897043152 cites W2056184581 @default.
• W2897043152 cites W2067139494 @default.
• W2897043152 cites W2068617439 @default.
• W2897043152 cites W2068920655 @default.
• W2897043152 cites W2070753604 @default.
• W2897043152 cites W2071963550 @default.
• W2897043152 cites W2074845639 @default.
• W2897043152 cites W2076222379 @default.
• W2897043152 cites W2080891241 @default.
• W2897043152 cites W2083990220 @default.
• W2897043152 cites W2084089150 @default.
• W2897043152 cites W2085385424 @default.
• W2897043152 cites W2085440568 @default.
• W2897043152 cites W2095374362 @default.
• W2897043152 cites W2114194979 @default.
• W2897043152 cites W2116285177 @default.
• W2897043152 cites W2116373706 @default.
• W2897043152 cites W2136603482 @default.
• W2897043152 cites W2136729627 @default.
• W2897043152 cites W2143981217 @default.
• W2897043152 cites W2147993766 @default.
• W2897043152 cites W2160665666 @default.
• W2897043152 cites W2177527467 @default.
• W2897043152 cites W2327027310 @default.
• W2897043152 cites W2332278601 @default.
• W2897043152 cites W2339857972 @default.
• W2897043152 cites W2491218394 @default.
• W2897043152 cites W2512079653 @default.
• W2897043152 cites W2514671473 @default.
• W2897043152 cites W2517835240 @default.
• W2897043152 cites W2520750348 @default.
• W2897043152 cites W2536803193 @default.
• W2897043152 cites W2742589517 @default.
• W2897043152 cites W2760024339 @default.
• W2897043152 cites W2785086389 @default.
• W2897043152 cites W2788602270 @default.
• W2897043152 cites W2799828820 @default.
• W2897043152 cites W2801599772 @default.
• W2897043152 cites W2804933479 @default.
• W2897043152 cites W2949917474 @default.
• W2897043152 cites W4249336316 @default.
• W2897043152 cites W780563202 @default.
• W2897043152 doi "https://doi.org/10.3389/fchem.2018.00495" @default.
• W2897043152 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6199692" @default.
• W2897043152 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30386775" @default.
• W2897043152 hasPublicationYear "2018" @default.
• W2897043152 type Work @default.
• W2897043152 sameAs 2897043152 @default.
• W2897043152 citedByCount "28" @default.
• W2897043152 countsByYear W28970431522019 @default.
• W2897043152 countsByYear W28970431522020 @default.
• W2897043152 countsByYear W28970431522021 @default.
• W2897043152 countsByYear W28970431522022 @default.
• W2897043152 countsByYear W28970431522023 @default.
• W2897043152 crossrefType "journal-article" @default.
• W2897043152 hasAuthorship W2897043152A5008682258 @default.
• W2897043152 hasAuthorship W2897043152A5018558898 @default.
• W2897043152 hasAuthorship W2897043152A5032338232 @default.
• W2897043152 hasAuthorship W2897043152A5083108613 @default.
• W2897043152 hasBestOaLocation W28970431521 @default.
• W2897043152 hasConcept C106131492 @default.
• W2897043152 hasConcept C121332964 @default.
• W2897043152 hasConcept C121864883 @default.
• W2897043152 hasConcept C128747166 @default.
• W2897043152 hasConcept C140779682 @default.
• W2897043152 hasConcept C147597530 @default.
• W2897043152 hasConcept C147724859 @default.

• next