LEADER 03031oas 2201081 a 450 001 9910146630603321 005 20251105213014.0 035 $a(DE-599)ZDB2556810-3 035 $a(OCoLC)52515406 035 $a(CONSER) 2005213045 035 $a(CKB)1000000000281486 035 $a(EXLCZ)991000000000281486 100 $a20030627a19939999 uy a 101 0 $aeng 135 $aurun||||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aJournal of chiropractic humanities 210 $aLombard, IL $cNational University of Health Sciences 210 3 $aNew York $cElsevier 215 $a1 online resource 300 $aRefereed/Peer-reviewed 300 $aPrint ceased publication in 1998. 311 08$a1556-3499 531 10$aJ Chiropr Humanit 531 0 $aJ. chiropr. humanit. 606 $aChiropractic$vPeriodicals 606 $aManipulation (Therapeutics)$vPeriodicals 606 $aChiropractic$xDiagnosis$vPeriodicals 606 $aChiropractic$xVocational guidance$vPeriodicals 606 $aChiropractic 606 $aHumanities 606 $aManipulation, Chiropractic 606 $aManipulation (Therapeutics)$2fast$3(OCoLC)fst01007737 606 $aChiropractic$xVocational guidance$2fast$3(OCoLC)fst00857941 606 $aChiropractic$xDiagnosis$2fast$3(OCoLC)fst00857918 606 $aChiropractic$2fast$3(OCoLC)fst00857914 606 $aChiropractic $2sears 606 $aHumanities$2sears 606 $aManipulation, Chiropractic$2sears 608 $aPeriodical. 608 $aFulltext. 608 $aInternet Resources. 608 $aPeriodicals. 608 $aPeriodicals.$2fast 608 $aPeriodicals.$2lcgft 615 0$aChiropractic 615 0$aManipulation (Therapeutics) 615 0$aChiropractic$xDiagnosis 615 0$aChiropractic$xVocational guidance 615 12$aChiropractic. 615 22$aHumanities. 615 22$aManipulation, Chiropractic. 615 7$aManipulation (Therapeutics) 615 7$aChiropractic$xVocational guidance. 615 7$aChiropractic$xDiagnosis. 615 7$aChiropractic. 615 7$aChiropractic . 615 7$aHumanities. 615 7$aManipulation, Chiropractic. 676 $a615.5 712 02$aNational University of Health Sciences. 801 0$bMMU 801 1$bMMU 801 2$bOCLCQ 801 2$bNSD 801 2$bDLC 801 2$bOCL 801 2$bOCLCS 801 2$bOCLCQ 801 2$bNLM 801 2$bOCLCO 801 2$bOCLCQ 801 2$bOCLCF 801 2$bOCLCQ 801 2$bCASUM 801 2$bOCLCA 801 2$bOCLCQ 801 2$bJDP 801 2$bOCLCO 801 2$bOCLCA 801 2$bCUS 801 2$bCASCU 801 2$bOCL 801 2$bOCLCQ 801 2$bUAB 801 2$bOCLCL 801 2$bOCLCQ 906 $aJOURNAL 912 $a9910146630603321 996 $aJournal of chiropractic humanities$92188796 997 $aUNINA LEADER 02723oam 2200541I 450 001 9910153184203321 005 20230810001444.0 010 $a1-4987-4975-5 010 $a1-000-00523-2 010 $a1-315-36842-0 010 $a1-4987-4976-3 024 7 $a10.1201/9781315368429 035 $a(CKB)3710000000960821 035 $a(MiAaPQ)EBC4748378 035 $a(MiAaPQ)EBC5718787 035 $a(OCoLC)964527573 035 $a(BIP)56593823 035 $a(BIP)55597453 035 $a(EXLCZ)993710000000960821 100 $a20180706h20172017 uy 0 101 0 $aeng 135 $aurcnu|||||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 10$aComputational materials science $ean introduction /$fJune Gunn Lee 205 $aSecond edition. 210 1$aBoca Raton :$cCRC Press,$d[2017] 210 4$dİ2017 215 $a1 online resource (376 pages) $cillustrations 311 08$a1-4987-4973-9 320 $aIncludes bibliographical references and index. 327 $achapter 1. Introduction -- chapter 2. Molecular dynamics -- chapter 3. MD exercises with XMD and LAMMPS -- chapter 4. First-principles methods -- chapter 5. Density functional theory -- chapter 6. Treating solids -- chapter 7. DFT exercises with quantum espresso -- chapter 8. DFT exercises with VASP -- chapter 9. DFT exercises with MedeA-VASP. 330 $aThis book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA. 606 $aMaterials$xMathematical models 606 $aMaterials$xData processing 606 $aMolecular dynamics$xMathematics 615 0$aMaterials$xMathematical models. 615 0$aMaterials$xData processing. 615 0$aMolecular dynamics$xMathematics. 676 $a620.1/10113 700 $aLee$b June Gunn$01212863 801 0$bFlBoTFG 801 1$bFlBoTFG 906 $aBOOK 912 $a9910153184203321 996 $aComputational materials science$92800981 997 $aUNINA