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Computational and Theoretical Chemistry
Results: 190

#	Item
91	A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Miquel Sola`, Jordi Mestres, Ramon Carbo´, and Miquel Add to Reading List Source URL: dugi-doc.udg.edu Language: English - Date: 2013-05-13 07:54:16 Quantum chemistry Atomic physics Quadratic configuration interaction Ab initio quantum chemistry methods Hartree–Fock method Post-Hartree–Fock Gaussian Density functional theory Dirac Chemistry Computational chemistry Theoretical chemistry
92	PHYSICAL REVIEW A, VOLUME 65, [removed]Cold collisions between argon atoms and hydrogen molecules J. C. Flasher and R. C. Forrey Pennsylvania State University, Berks-Lehigh Valley College, Reading, Pennsylvania[removed] Add to Reading List Source URL: physics.bk.psu.edu Language: English - Date: 2002-02-14 18:23:47 Quantum mechanics Science Computational chemistry Hamiltonian Operator theory Theoretical chemistry Giacinto Scoles Anthony E. Siegman Physics Chemistry Quantum chemistry
93	PHYSICAL REVIEW A 73, 062706 2006 Doubly excited autoionizing states of H2 converging to the H„n = 2… + H„n = 2… limit Yulian V. Vanne and Alejandro Saenz AG Moderne Optik, Institut für Physik, Humboldt-Univ Add to Reading List Source URL: physics.bk.psu.edu Language: English - Date: 2006-06-08 14:53:40 Theoretical chemistry Computational chemistry Atomic physics Chemical bonding Atomic orbital Basis set Electron configuration Perturbation theory Configuration interaction Chemistry Physics Quantum chemistry
94	University of Zurich Zurich Open Repository and Archive Winterthurerstr. 190 CH-8057 Zurich http://www.zora.uzh.ch Add to Reading List Source URL: www.zora.uzh.ch Language: English - Date: 2010-11-29 09:01:30 Computational chemistry Basis set Density functional theory Gaussian function Atomic orbital Chemical bond Pseudopotential Matrix Molecular dynamics Chemistry Quantum chemistry Theoretical chemistry
95	University of Zurich Zurich Open Repository and Archive Winterthurerstr. 190 CH-8057 Zurich http://www.zora.uzh.ch Add to Reading List Source URL: www.zora.uzh.ch Language: English - Date: 2010-11-29 09:01:51 Molecular modelling Computational chemistry Theoretical chemistry CP2K Molecular dynamics Car–Parrinello method Force field Michele Parrinello Ab initio quantum chemistry methods Chemistry Science Density functional theory
96	Pure&Appl. Chem.,Vol. 69, No. 5, pp[removed], 1997. Printed in Great Britain[removed]IUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY Add to Reading List Source URL: pac.iupac.org Language: English - Date: 2004-06-03 16:45:17 Quantum chemistry Molecular physics Molecular modelling Molecular orbital Linear combination of atomic orbitals Gaussian orbital Force field Quantitative structure–activity relationship Drug design Chemistry Theoretical chemistry Computational chemistry
97	Page 1 of 31 INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY CHEMISTRY AND HUMAN HEALTH DIVISION MEDICINAL CHEMISTRY SECTION Add to Reading List Source URL: www.iupac.org Language: English - Date: 2013-01-03 10:06:42 Medicinal chemistry Computational chemistry Theoretical chemistry Quantum chemistry Chemical database Quantitative structure–activity relationship Molecule Topological index Drug design Chemistry Science Cheminformatics
98	Computational Models and Virtual Reality: New Perspectives of Research in Chemistry Add to Reading List Source URL: hyle.org Language: English - Date: 2013-03-20 19:42:30 Theoretical chemistry Mathematical chemistry Molecular modelling Topological index Molecule Molecular model Molecular graph Molecular dynamics Topology Chemistry Science Cheminformatics
99	Are Orbitals Observable? Peter Mulder Abstract: In this paper I discuss the question whether orbitals can be observed or not. I argue that the answer depends on how the terms ‘orbitals’ and ‘observed’ are underst Add to Reading List Source URL: hyle.org Language: English - Date: 2013-03-20 15:09:15 Chemical bonding Atomic physics Theoretical chemistry Computational chemistry Atomic orbital Hartree–Fock method Electron configuration Quantum mechanics Electron Chemistry Physics Quantum chemistry
100	Mathematical Chemistry! Is It? And if so, What Is It? Add to Reading List Source URL: hyle.org Language: English - Date: 2013-07-04 19:23:43 Cheminformatics Graph theory Mathematical chemistry Mathematics Chemist Physical chemistry Quantum mechanics Quantum chemistry Computational chemistry Chemistry Science Theoretical chemistry

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