Search Results for Theoretical and Computational Chemistry.

Relativistic electronic structure theory

2026-06-02T13:59:44Z

Author Schwerdtfeger, Peter.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444512499
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Nanomaterials design and simulation

2026-06-02T13:59:44Z

Author Balbuena, Perla B. Seminario, J. M.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444528261
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Theoretical aspects of chemical reactivity

2026-06-02T13:59:44Z

Author Toro-Labbé, Alejandro.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444527196
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Molecular and nano electronics analysis, design and simulation

2026-06-02T13:59:44Z

Author Seminario, J. M.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444527257
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Computational photochemistry

2026-06-02T13:59:44Z

Author Olivucci, M. (Massimo)
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444521101
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Computational materials science

2026-06-02T13:59:44Z

Author Leszczynski, Jerzy, 1949-
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444513007
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Energetic materials. Part 1, Decomposition, crystal and molecular properties

2026-06-02T13:59:44Z

Author Politzer, Peter, 1937- Murray, J. S. (Jane S.)
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444515186
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Valence bond theory

2026-06-02T13:59:44Z

Author Cooper, D. L.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444508898
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Theoretical biochemistry processes and proterties of biological systems

2026-06-02T13:59:44Z

Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444502926
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Molecular dynamics from classical to quantum methods

2026-06-02T13:59:44Z

Author Balbuena, Perla B. Seminario, J. M.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444829108
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Computational molecular biology

2026-06-02T13:59:44Z

Author Leszczynski, Jerzy, 1949-
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444500304
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Theoretical organic chemistry

2026-06-02T13:59:44Z

Author Párkányi, Cyril.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444826602
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Theoretical organic chemistry

2026-06-02T13:59:44Z

Author Párkányi, Cyril.
Preferred Shelf Number QD476 .T427 1998 V.5
Format: Books
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Recent developments and applications of modern density functional theory

2026-06-02T13:59:44Z

Author Seminario, J. M.
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444824042
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Molecular electrostatic potentials concepts and applications

2026-06-02T13:59:44Z

Author Murray, J. S. (Jane S.) Sen, K. D. (Kali Das), 1948-
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444823533
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Recent developments and applications of modern density functional theory

2026-06-02T13:59:44Z

Author Seminario, J. M.
Preferred Shelf Number QD462.6.D45 R44 1996
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Modern density functional theory a tool for chemistry

2026-06-02T13:59:44Z

Author Seminario, J. M. Politzer, Peter, 1937-
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444821713
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Group Theory Applied to Chemistry

2026-06-02T13:59:44Z

Author Ceulemans, Arnout Jozef. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336332.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-6863-5
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Single-ion solvation Experimental and theoretical approaches to elusive thermodynamic quantities

2026-06-02T13:59:44Z

Author Hunenberger, Philippe H. Reif, Maria M.
Preferred Shelf Number ONLINE(344150.1)
Electronic Access http://dx.doi.org/10.1039/9781849732222
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Non-covalent interactions Theory and experiment

2026-06-02T13:59:44Z

Author Hobza, Pavel. Muller-Dethlefs, Klaus. Hirst, Jonathan. Lim, Carmay. Jordan, Kenneth D.
Preferred Shelf Number ONLINE(344042.1)
Electronic Access Unspecified, see website description
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Knowledge-based expert systems in chemistry Not counting on computers

2026-06-02T13:59:44Z

Author Judson, Phillip. Hirst, Jonathan. Lim, Carmay. Jordan, Kenneth D. Thiel, Walter.
Preferred Shelf Number ONLINE(344063.1)
Electronic Access Unspecified, see website description
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Energetic materials. Part 2, Detonation, combustion

2026-06-02T13:59:44Z

Author Politzer, Peter, 1937- Murray, J. S. (Jane S.)
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444515193
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Computational quantum chemistry molecular structure and properties in silico

2026-06-02T13:59:44Z

Author McDouall, Joseph J. W.
Preferred Shelf Number ONLINE(343108.1)
Electronic Access Ebook Library http://public.eblib.com/choice/publicfullrecord.aspx?p=1713704 ebrary http://site.ebrary.com/id/10739153 Royal Society of Chemistry http://dx.doi.org/10.1039/9781849737289 http://swb.eblib.com/patron/FullRecord.aspx?p=1713704
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Reaction rate constant computations : theories and applications

2026-06-02T13:59:44Z

Author Han, Keli, editor. Chu, Tianshu, editor.
Preferred Shelf Number ONLINE(343145.1)
Electronic Access Royal Society of Chemistry http://dx.doi.org/10.1039/9781849737753 Ebook Library http://public.eblib.com/choice/publicfullrecord.aspx?p=1713739 http://swb.eblib.com/patron/FullRecord.aspx?p=1713739
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Computational nanoscience

2026-06-02T13:59:44Z

Author Bichoutskaia, Elena.
Preferred Shelf Number ONLINE(342977.1)
Electronic Access Royal Society of Chemistry http://dx.doi.org/10.1039/9781849732680 ebrary http://site.ebrary.com/id/10627638 http://swb.eblib.com/patron/FullRecord.aspx?p=1185388
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Pauling's legacy modern modelling of the chemical bond

2026-06-02T13:59:44Z

Author Maksić, Z. B. (Zvonimir B.) Orville-Thomas, W. J., 1921-
Preferred Shelf Number ONLINE
Electronic Access ScienceDirect http://www.sciencedirect.com/science/book/9780444825087
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Computational Intelligence in Drug Development

2026-06-02T13:59:44Z

Author Taft, Carlton A. editor. Lazaro, Sergio Ricardo de. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE
Electronic Access https://doi.org/10.1007/978-3-032-07366-2
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Exploring chemical concepts through theory and computation

2026-06-02T13:59:44Z

Author Liu, Shubin, editor.
Preferred Shelf Number QD461 .E97 2024
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9783527843435
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Computational Science and Its Applications - ICCSA 2023 Workshops Athens, Greece, July 3-6, 2023, Proceedings, Part VIII

2026-06-02T13:59:44Z

Author Gervasi, Osvaldo. editor. (orcid) Murgante, Beniamino. editor. (orcid) Rocha, Ana Maria A. C. editor. (orcid) Garau, Chiara. editor. (orcid) Scorza, Francesco. editor.
Preferred Shelf Number ONLINE
Electronic Access https://doi.org/10.1007/978-3-031-37126-4
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Atomic-scale modelling of electrochemical systems

2026-06-02T13:59:44Z

Author Melander, Marko M., editor. Laurila, Tomi, editor. Laasonen, Kari, editor.
Preferred Shelf Number QD555.6 .I58 A86 2022
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119605652
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Reviews in computational chemistry. Volume 32

2026-06-02T13:59:44Z

Author Parill, Abby L., editor. Lipkowitz, Kenny B., editor.
Preferred Shelf Number QD39.3 .E46
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119625933
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Conceptual density functional theory : towards a new chemical reactivity theory

2026-06-02T13:59:44Z

Author Liu, Shubin, editor.
Preferred Shelf Number QD462.6 .D45
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9783527829941
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Introduction to aerosol modelling : from theory to code

2026-06-02T13:59:44Z

Author Topping, David (Professor), editor. Bane, Michael (Lecturer), editor.
Preferred Shelf Number QC882.42
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119625728
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Quantum chemistry and dynamics of excited states : methods and applications

2026-06-02T13:59:44Z

Author González, Leticia, 1971- editor. Lindh, Roland, 1958- editor.
Preferred Shelf Number QD462
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119417774
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Molecular spectroscopy : a quantum chemistry approach

2026-06-02T13:59:44Z

Author Ozaki, Y. (Yukihiro), editor. Wójcik, Marek Januz, editor. Popp, Jürgen, editor.
Preferred Shelf Number QD96 .M65
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9783527814596
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Experimental and theoretical approaches to actinide chemistry

2026-06-02T13:59:44Z

Author Gibson, John K. (John Knight), editor. Jong, Wibe A. de, 1969- editor.
Preferred Shelf Number QD181 .A2
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119115557
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Life sciences, information sciences

2026-06-02T13:59:44Z

Author Colloque de Cerisy (2016 September 17-24 : Cerisy-la-Salle, France), author. Gaudin, Thierry, editor. Lacroix, Dominique, editor. Maurel, Marie-Christine, editor. Pomerol, Jean-Charles, editor.
Preferred Shelf Number QH301
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119452713
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Mathematical methods in science and engineering

2026-06-02T13:59:44Z

Author Bayin, Ş. Selçuk, 1951- author.
Preferred Shelf Number QC20
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119425465
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Recent progress in computational sciences and engineering lectures presented at the International Conference of Computational Methods in Sciences and Engineering 2006 (ICCMSE 2006), Chania, Crete, Greece

2026-06-02T13:59:44Z

Author International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece) Simos, T. E. Maroulis, George.
Preferred Shelf Number Q183.9 .I524 2006 EB
Electronic Access Taylor & Francis https://www.taylorfrancis.com/books/9780429070655 OCLC metadata license agreement http://www.oclc.org/content/dam/oclc/forms/terms/vbrl-201703.pdf
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Metallabenzenes : an expert view

2026-06-02T13:59:44Z

Author Wright, L. James (Leonard James), 1954- editor.
Preferred Shelf Number QD341 .H9 M51278 2017
Electronic Access https://onlinelibrary.wiley.com/doi/book/10.1002/9781119068075
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DNA Computing and Molecular Programming 21st International Conference, DNA 21, Boston and Cambridge, MA, USA, August 17-21, 2015. Proceedings

2026-06-02T13:59:44Z

Author Phillips, Andrew. editor. Yin, Peng. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE
Electronic Access https://doi.org/10.1007/978-3-319-21999-8
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Protein Modelling

2026-06-02T13:59:44Z

Author Náray-Szabó, Gábor. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE
Electronic Access https://doi.org/10.1007/978-3-319-09976-7
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Interatomic bonding in solids fundamentals, simulation, applications

2026-06-02T13:59:44Z

Author Levitin, Valim.
Preferred Shelf Number ONLINE(342212.1)
Electronic Access John Wiley http://dx.doi.org/10.1002/9783527671557
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Molecular imprinting : principles and applications of micro- and nanostructure polymers

2026-06-02T13:59:44Z

Author Ye, Lei, editor.
Preferred Shelf Number QD382 .I43 M65 2013
Electronic Access Click here to view.
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The Fundamentals of Atomic and Molecular Physics

2026-06-02T13:59:44Z

Author Brooks, Robert L. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332087.1)
Electronic Access http://dx.doi.org/10.1007/978-1-4614-6678-9
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Theoretical Femtosecond Physics Atoms and Molecules in Strong Laser Fields

2026-06-02T13:59:44Z

Author Grossmann, Frank. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332777.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-00606-2
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The Non-Ergodic Nature of Internal Conversion An Experimental and Theoretical Approach

2026-06-02T13:59:44Z

Author Scheby Kuhlman, Thomas. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332739.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-00386-3
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Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics

2026-06-02T13:59:44Z

Author Abad, Enrique. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(333371.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-30907-6
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Astrochemistry and Astrobiology

2026-06-02T13:59:44Z

Author Smith, Ian W. M. editor. Cockell, Charles S. editor. Leach, Sydney. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(333479.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-31730-9
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Electronic Structure and Number Theory Bohr’s Boldest Dream

2026-06-02T13:59:44Z

Author Boeyens, Jan C.A. editor. Comba, Peter. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(333507.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-31977-8
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Dynamics in Enzyme Catalysis

2026-06-02T13:59:44Z

Author Klinman, Judith. editor. Hammes- Schiffer, Sharon. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(334704.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-38962-7
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Judgement and the Epistemic Foundation of Logic

2026-06-02T13:59:44Z

Author van der Schaar, Maria. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(335895.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-5137-8
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Plasmonics: Theory and Applications

2026-06-02T13:59:44Z

Author Shahbazyan, Tigran V. editor. Stockman, Mark I. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336376.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-7805-4
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High Performance Computing in Science and Engineering ‘12 Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2012

2026-06-02T13:59:44Z

Author Nagel, Wolfgang E. editor. Kröner, Dietmar H. editor. Resch, Michael M. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(333700.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-33374-3
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Einstein in Matrix Form Exact Derivation of the Theory of Special and General Relativity without Tensors

2026-06-02T13:59:44Z

Author Ludyk, Günter. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(334050.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-35798-5
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Frustrated Lewis Pairs I Uncovering and Understanding

2026-06-02T13:59:44Z

Author Erker, Gerhard. editor. Stephan, Douglas W. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(334269.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-36697-0
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Frustrated Lewis Pairs II Expanding the Scope

2026-06-02T13:59:44Z

Author Erker, Gerhard. editor. Stephan, Douglas W. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(334478.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-37759-4
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Biophysics and Structure to Counter Threats and Challenges

2026-06-02T13:59:44Z

Author Puglisi, Joseph D. editor. Margaris, Manolia V. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(335850.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-4923-8
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Quantum Mechanics: Genesis and Achievements

2026-06-02T13:59:44Z

Author Komech, Alexander. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336001.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-5542-0
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A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds

2026-06-02T13:59:44Z

Author Brandán, Silvia A. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336058.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-5754-7
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A Structural and Vibrational Study of the Chromyl Chlorosulfate, Fluorosulfate, and Nitrate Compounds

2026-06-02T13:59:44Z

Author Brandán, Silvia A. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336061.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-5763-9
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Topological Modelling of Nanostructures and Extended Systems

2026-06-02T13:59:44Z

Author Ashrafi, Ali Reza. editor. Cataldo, Franco. editor. Iranmanesh, Ali. editor. Ori, Ottorino. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336238.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-6413-2
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The Chemistry of Matter Waves

2026-06-02T13:59:44Z

Author Boeyens, Jan C.A. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(336367.1)
Electronic Access http://dx.doi.org/10.1007/978-94-007-7578-7
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Cleaner Combustion Developing Detailed Chemical Kinetic Models

2026-06-02T13:59:44Z

Author Battin-Leclerc, Frédérique. editor. Simmie, John M. editor. Blurock, Edward. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(331190.1)
Electronic Access http://dx.doi.org/10.1007/978-1-4471-5307-8
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Ionic Liquid Bulk and Interface Properties Electronic Interaction, Molecular Orientation and Growth Characteristics

2026-06-02T13:59:44Z

Author Cremer, Till. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332737.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-00380-1
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Computational Physics Simulation of Classical and Quantum Systems

2026-06-02T13:59:44Z

Author Scherer, Philipp O.J. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332743.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-00401-3
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Molecular Response Functions for the Polarizable Continuum Model Physical basis and quantum mechanical formalism

2026-06-02T13:59:44Z

Author Cammi, Roberto. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332825.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-00987-2
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A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions

2026-06-02T13:59:44Z

Author Melchor, Max García. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332868.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-01490-6
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Computational Characterisation of Gold Nanocluster Structures

2026-06-02T13:59:44Z

Author Logsdail, Andrew James. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332869.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-01493-7
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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

2026-06-02T13:59:44Z

Author Hotokka, Matti. editor. Brändas, Erkki J. editor. Maruani, Jean. editor. Delgado-Barrio, Gerardo. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332873.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-01529-3
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High Performance Computing in Science and Engineering ‘13 Transactions of the High Performance Computing Center, Stuttgart (HLRS) 2013

2026-06-02T13:59:44Z

Author Nagel, Wolfgang E. editor. Kröner, Dietmar H. editor. Resch, Michael M. editor. SpringerLink (Online service)
Preferred Shelf Number ONLINE(332902.1)
Electronic Access http://dx.doi.org/10.1007/978-3-319-02165-2
Format: Electronic Resources
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The Augmented Spherical Wave Method A Comprehensive Treatment

2026-06-02T13:59:44Z

Author Eyert, Volker. author. SpringerLink (Online service)
Preferred Shelf Number ONLINE(333142.1)
Electronic Access http://dx.doi.org/10.1007/978-3-642-25864-0
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Metallic systems : a quantum chemist's perspective

2026-06-02T13:59:44Z

Author Allison, Thomas Clayton. Coskuner, Orkid. Gonzalez, Carlos A.
Preferred Shelf Number QD462 .M48 2011
Electronic Access Click here to view.
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Trends and perspectives in modern computational science : lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2006) : recognised conference by the European Society of Computational Met

2026-06-02T13:59:44Z

Author International Conference of Computational Methods in Sciences and Engineering (2006 : Chania, Greece) Maroulis, George. Simos, T. E. European Society of Computational Methods in Science and Engineering.
Preferred Shelf Number Q183.9 .I524 2006
Electronic Access Click here to view.
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Electronic structure : basic theory and practical methods

2026-06-02T13:59:44Z

Author Martin, Richard M., 1942- author.
Preferred Shelf Number QC176.8 .E4 M368 2004
Electronic Access https://doi.org/10.1017/CBO9780511805769
Format: Electronic Resources
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