Matches in SemOpenAlex for { <https://semopenalex.org/work/W3035112865> ?p ?o ?g. }
- W3035112865 endingPage "072001" @default.
- W3035112865 startingPage "072001" @default.
- W3035112865 abstract "Abstract Recent developments in first-principles lattice dynamics and classical force field based molecular dynamics are revolutionising the field of neutron spectroscopy. Herein we present a short review of these methods, their critical role in the supporting of cutting-edge experiments, and how they are improved by matching experimental data. We begin with a brief overview of how lattice dynamics calculations can be compared to inelastic neutron scattering (INS) and molecular dynamics simulations to both INS and quasi-elastic neutron scattering (QENS). We then provide a series of exemplar applications where lattice dynamics and molecular dynamics have been used in conjunction with neutron spectroscopy to bring significant understanding to topical areas of materials science namely: (i) lattice dynamics and INS for the study of hybrid organic-inorganic perovskites (ii) lattice dynamics and INS for the study of flexible porous solids and (iii) molecular dynamics and QENS for probing molecular behaviour in zeolite catalysis. In all three cases, the understanding gained through the synergy of experiment and computation would have been significantly reduced using either in isolation. Finally, we consider the current state of the art, describing outstanding challenges and suggesting future directions in this exciting and fertile area of physical science." @default.
- W3035112865 created "2020-06-19" @default.
- W3035112865 creator A5000510762 @default.
- W3035112865 creator A5000635314 @default.
- W3035112865 creator A5017880394 @default.
- W3035112865 creator A5039665389 @default.
- W3035112865 date "2020-07-01" @default.
- W3035112865 modified "2023-09-30" @default.
- W3035112865 title "Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation" @default.
- W3035112865 cites W1485300768 @default.
- W3035112865 cites W1813223549 @default.
- W3035112865 cites W1912919797 @default.
- W3035112865 cites W1968703286 @default.
- W3035112865 cites W1971419031 @default.
- W3035112865 cites W1983993646 @default.
- W3035112865 cites W1984689770 @default.
- W3035112865 cites W1990894234 @default.
- W3035112865 cites W1992846756 @default.
- W3035112865 cites W2003370886 @default.
- W3035112865 cites W2006887244 @default.
- W3035112865 cites W2007620985 @default.
- W3035112865 cites W2008808628 @default.
- W3035112865 cites W2008922772 @default.
- W3035112865 cites W2020385319 @default.
- W3035112865 cites W2023271753 @default.
- W3035112865 cites W2027581042 @default.
- W3035112865 cites W2028602669 @default.
- W3035112865 cites W2032448245 @default.
- W3035112865 cites W2036295204 @default.
- W3035112865 cites W2041391801 @default.
- W3035112865 cites W2044423188 @default.
- W3035112865 cites W2046696015 @default.
- W3035112865 cites W2048942003 @default.
- W3035112865 cites W2050079556 @default.
- W3035112865 cites W2053225929 @default.
- W3035112865 cites W2055285039 @default.
- W3035112865 cites W2057595638 @default.
- W3035112865 cites W2085573521 @default.
- W3035112865 cites W2092598967 @default.
- W3035112865 cites W2109844214 @default.
- W3035112865 cites W2113614356 @default.
- W3035112865 cites W2116004146 @default.
- W3035112865 cites W2139755213 @default.
- W3035112865 cites W2143981217 @default.
- W3035112865 cites W2144728460 @default.
- W3035112865 cites W2144778351 @default.
- W3035112865 cites W2145170240 @default.
- W3035112865 cites W2148284063 @default.
- W3035112865 cites W2218570313 @default.
- W3035112865 cites W2275490958 @default.
- W3035112865 cites W2289350358 @default.
- W3035112865 cites W2291415206 @default.
- W3035112865 cites W2310714429 @default.
- W3035112865 cites W2316124489 @default.
- W3035112865 cites W2319943481 @default.
- W3035112865 cites W2329696153 @default.
- W3035112865 cites W2332476586 @default.
- W3035112865 cites W2333456630 @default.
- W3035112865 cites W2339991411 @default.
- W3035112865 cites W2417704742 @default.
- W3035112865 cites W2486817328 @default.
- W3035112865 cites W2508443812 @default.
- W3035112865 cites W2514722401 @default.
- W3035112865 cites W2517731118 @default.
- W3035112865 cites W2547629134 @default.
- W3035112865 cites W2558046062 @default.
- W3035112865 cites W2564168888 @default.
- W3035112865 cites W2564339002 @default.
- W3035112865 cites W2604932186 @default.
- W3035112865 cites W2608048372 @default.
- W3035112865 cites W2625059300 @default.
- W3035112865 cites W2627016543 @default.
- W3035112865 cites W2728182308 @default.
- W3035112865 cites W2766003864 @default.
- W3035112865 cites W2766324472 @default.
- W3035112865 cites W2769954071 @default.
- W3035112865 cites W2775970449 @default.
- W3035112865 cites W2790890010 @default.
- W3035112865 cites W2794028664 @default.
- W3035112865 cites W2795123933 @default.
- W3035112865 cites W2797946690 @default.
- W3035112865 cites W2801244367 @default.
- W3035112865 cites W2805950056 @default.
- W3035112865 cites W2809010041 @default.
- W3035112865 cites W2884092840 @default.
- W3035112865 cites W2890363886 @default.
- W3035112865 cites W2898735164 @default.
- W3035112865 cites W2913462062 @default.
- W3035112865 cites W2921837727 @default.
- W3035112865 cites W2963116794 @default.
- W3035112865 cites W2973350189 @default.
- W3035112865 cites W2981272655 @default.
- W3035112865 cites W2989195328 @default.
- W3035112865 cites W2993290531 @default.
- W3035112865 cites W3016242248 @default.
- W3035112865 cites W3098516209 @default.
- W3035112865 cites W4248180014 @default.
- W3035112865 cites W4248930341 @default.