Tools

LEADER 03334cam a2200745 a 4500

001 ocn502425604;

003 OCoLC;

005 20141212080526.0;

008 100527s2011 ne a b 001 0 eng c;

010 a| 2010938715;

015 a| GBB0683982| bnb;

015 a| GBB0101682| bnb;

015 a| 09,N47,04752| dnb;

016 7 a| 0155674832| Uk;

016 7 a| 0154744882| Uk;

019 a| 495781295;

020 a| 9789048138609 (acid-free paper);

020 a| 9048138604 (acid-free paper);

020 a| 9789048138616 (softcover : acid-free paper);

020 a| 9048138612 (softcover : acid-free paper);

020 z| 9789048138623 (e-ISBN);

020 z| 9048138620 (e-ISBN);

029 1 a| AU@b| 000046946337;

029 1 a| DEBBGb| BV036888080;

035 a| (Sirsi) 99947114088;

035 a| (OCoLC)502425604;

035 a| 99947114088;

042 a| pcc;

049 a| EREE;

050 4 a| QD455.3.M3b| L49 2011;

050 14 a| QD455.3.C64b| L49 2011;

082 04 a| 542.852| 22;

084 a| 5402| sdnb;

084 a| VC 61002| rvk;

100 1 a| Lewars, Errol.=| ^A558743;

245 10 a| Computational chemistry :b| introduction to the theory and applications of molecular and quantum mechanics /c| Errol G. Lewars.;

250 a| 2nd ed.;

300 a| xvi, 664 pages :b| illustrations (some color) ;c| 24 cm;

336 a| text2| rdacontent;

337 a| unmediated2| rdamedia;

338 a| volume2| rdacarrier;

504 a| Includes bibliographical references and index.;

505 0 a| An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.;

650 0 a| Chemistry, Physical and theoreticalx| Mathematics.=| ^A990643;

650 0 a| Chemistry, Physical and theoreticalx| Mathematicsv| Problems, exercises, etc.=| ^A990643;

650 0 a| Chemistry, Physical and theoreticalx| Computer simulation.=| ^A15695;

650 0 a| Chemistryx| Data processing.=| ^A53472;

650 0 a| Quantum chemistryx| Computer simulation.=| ^A3628;

650 0 a| Molecular structurex| Computer simulation.=| ^A18020;

650 07 a| Computational chemistry.0| (DE-588c)4290091-8.2| swd;

650 07 a| Datenverarbeitung.0| (DE-588c)4011152-0.2| swd;

650 07 a| Dichtefunktionalformalismus.0| (DE-588c)4258514-4.2| swd;

650 07 a| Quantenchemie.0| (DE-588c)4047979-1.2| swd;

650 07 a| Quantenmechanik.0| (DE-588c)4047989-4.2| swd;

650 07 a| Theoretische Chemie.0| (DE-588c)4185098-1.2| swd;

938 a| Baker and Taylorb| BTCPn| BK0008709280;

938 a| YBP Library Servicesb| YANKn| 3549621;

949 a| QD455.3.C64 L49 2011h| Joyner48i| 30372013855900o| jjlm;

910 a| PromptCat;

994 a| 92b| ERE;

596 a| 1;

998 a| 2687998;

999 a| QD455.3.C64 L49 2011w| LCc| 1i| 30372017284040d| 7/9/2026e| 4/27/2026l| JGESm| JOYNERn| 12r| Ys| Yt| JGESBKu| 4/11/2012x| BOOKz| JSTACKSo| .STAFF. jjlm;

Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars.

Author/creator	Lewars, Errol
Format	Book
Edition	2nd ed.
Publication Info	Dordrecht [Netherlands] ; London ; New York : Springer, ©2011.
Description	xvi, 664 pages : illustrations (some color) ; 24 cm
Subjects	Chemistry, Physical and theoretical--Mathematics. Chemistry, Physical and theoretical--Mathematics. --Problems, exercises, etc. Chemistry, Physical and theoretical--Computer simulation. Chemistry--Data processing. Quantum chemistry--Computer simulation. Molecular structure--Computer simulation.

Contents	An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.
Bibliography note	Includes bibliographical references and index.
LCCN	2010938715
ISBN	9789048138609 (acid-free paper)
ISBN	9048138604 (acid-free paper)
ISBN	9789048138616 (softcover : acid-free paper)
ISBN	9048138612 (softcover : acid-free paper)

Availability

Library	Location	Call Number	Status	Item Actions
Joyner	General Stacks	QD455.3.C64 L49 2011	✔ Available	Place Hold

Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars.

Click here for more information about this title

Availability