LEADER 02939nam  2200565 a 450 
001 9910783917703321
005 20230617035823.0
010   $a1-281-89704-3
010   $a9786611897048
010   $a981-270-130-3
035   $a(CKB)1000000000334335
035   $a(EBL)296095
035   $a(OCoLC)437181946
035   $a(SSID)ssj0000127568
035   $a(PQKBManifestationID)12045183
035   $a(PQKBTitleCode)TC0000127568
035   $a(PQKBWorkID)10053250
035   $a(PQKB)10563052
035   $a(MiAaPQ)EBC296095
035   $a(WSP)00000321    
035   $a(Au-PeEL)EBL296095
035   $a(CaPaEBR)ebr10173986
035   $a(CaONFJC)MIL189704
035   $a(EXLCZ)991000000000334335
100   $a20081017d2005      uy             0
101 0 $aeng
135   $aur|n|---|||||
181   $ctxt
182   $cc
183   $acr
200 00$aComputational chemistry$b[electronic resource] $ereviews of current trends. Vol. 9 /$feditor, Jerzy Leszczynski
210   $aHackensack, N.J. $cWorld Scientific$d2005
215   $a1 online resource (258 p.)
300   $aDescription based upon print version of record.
311   $a981-256-097-1 
320   $aIncludes bibliographical references and index.
327   $aPREFACE; CONTENTS; Chapter 1: Molecular Electronics with Gaussian98/03; Chapter 2: Molecular Dynamics Simulations of Single Molecule Atomic Force Microscope Experiments; Chapter 3: Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell; Chapter 4: Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods
327   $aChapter 5: Modelling of Anisotropic Exchange Coupling in Rare-Earth -Transition-Metal Pairs: Applications to Yb3+-Mn2+ and Yb3+-Cr3+ Halide Clusters and Implications to the Light Up-ConversionChapter 6: Is a Dihydrogen Bond a Unique Phenomenon?; INDEX; CONTENT INDEX
330   $aVast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods appl
606   $aChemistry$xMathematics
615  0$aChemistry$xMathematics.
676   $a542.85
701   $aLeszczynski$b Jerzy$f1949-$01373306
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910783917703321
996   $aComputational chemistry$93688793
997   $aUNINA