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1
المصدر: The Journal of Physical Chemistry A. 127:842-850
مصطلحات موضوعية: Physical and Theoretical Chemistry
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2Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
مصطلحات موضوعية: Physique [G04] [Physique, chimie, mathématiques & sciences de la terre], Physics [G04] [Physical, chemical, mathematical & earth Sciences]
URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______2658::2d4429ce71bb42831ba3a98fe0f949e0
http://orbilu.uni.lu/handle/10993/49352 -
3
المؤلفون: Giuseppe M. J. Barca, Andrew T. B. Gilbert, Nathaniel J. Bloomfield, Peter Gill, Simon C. McKenzie
المصدر: Journal of chemical theory and computation. 16(3)
مصطلحات موضوعية: Quadratic growth, Physics, Correlation, 010304 chemical physics, 0103 physical sciences, Møller–Plesset perturbation theory, Applied mathematics, Physical and Theoretical Chemistry, 01 natural sciences, Basis set, Computer Science Applications, Quadrature (mathematics)
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4
مصطلحات موضوعية: Physics, Isodesmic reaction, 010304 chemical physics, Gaussian, Computation, 010402 general chemistry, Energy minimization, 01 natural sciences, Biochemistry, Quantum chemistry, Transition state, 0104 chemical sciences, Computer Science Applications, Computational physics, Computational Mathematics, symbols.namesake, Saddle point, 0103 physical sciences, Materials Chemistry, symbols, GAMESS, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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5
المؤلفون: Evgeny Epifanovsky, Giuseppe M. J. Barca, Simon C. McKenzie, Andrew T. B. Gilbert, Peter Gill
المصدر: The Journal of Physical Chemistry A. 122:3066-3075
مصطلحات موضوعية: Recurrence relation, 010304 chemical physics, Analytical expressions, Chemistry, 010402 general chemistry, 01 natural sciences, Reconstruction method, Projection (linear algebra), 0104 chemical sciences, Range (mathematics), Simple (abstract algebra), 0103 physical sciences, Core (graph theory), Applied mathematics, GAMESS, Physical and Theoretical Chemistry
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6
المؤلفون: Andrew T. B. Gilbert, Peter Gill, Giuseppe M. J. Barca
المصدر: Journal of chemical theory and computation. 14(3)
مصطلحات موضوعية: 010304 chemical physics, Simple (abstract algebra), Excited state, 0103 physical sciences, Conical surface, Statistical physics, Physical and Theoretical Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Computer Science Applications
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7
المؤلفون: Peter Gill, Giuseppe M. J. Barca, Andrew T. B. Gilbert
المصدر: Journal of chemical theory and computation. 14(1)
مصطلحات موضوعية: Physics, 010304 chemical physics, Electron, 010402 general chemistry, 01 natural sciences, Molecular electronic transition, 0104 chemical sciences, Computer Science Applications, Excited state, 0103 physical sciences, Physical and Theoretical Chemistry, Atomic physics, Wave function, Excitation
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8
المؤلفون: Laura K. McKemmish, Andrew T. B. Gilbert
المصدر: Journal of Chemical Theory and Computation. 11:3679-3683
مصطلحات موضوعية: Electron density, Basis (linear algebra), Computer science, Gaussian, Electron, computer.software_genre, STO-nG basis sets, Computer Science Applications, symbols.namesake, Quantum chemistry composite methods, symbols, Exponent, Statistical physics, Data mining, Physical and Theoretical Chemistry, computer, Basis set
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9
المؤلفون: Laura K. McKemmish, Peter Gill, Andrew T. B. Gilbert
المصدر: Journal of Chemical Theory and Computation. 10:4369-4376
مصطلحات موضوعية: Basis set superposition error, Polynomial, Basis (linear algebra), Gaussian, Mathematical analysis, Basis function, STO-nG basis sets, Computer Science Applications, symbols.namesake, Core (graph theory), symbols, Molecular orbital, Physical and Theoretical Chemistry, Algorithm, Mathematics
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10
المؤلفون: Bun Chan, Peter Gill, Andrew T. B. Gilbert, Leo Radom
المصدر: Journal of Chemical Theory and Computation. 10:3777-3783
مصطلحات موضوعية: Proton, Computational chemistry, Test set, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Type (model theory), Computer Science Applications, Mathematics