(Q51640473)

8 April 2018

title

PDDG/PM3 and PDDG/MNDO: improved semiempirical methods. (English)

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3

William L Jorgensen

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1

Matthew P Repasky

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author name string

Jayaraman Chandrasekhar

series ordinal

2

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publication date

1 December 2002

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Journal of Computational Chemistry

published in

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volume

23

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page(s)

1601-1622

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issue

16

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Ground states of molecules. 38. The MNDO method. Approximations and parameters

cites work

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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

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SAM1; The first of a new series of general purpose quantum mechanical molecular models

21 January 2018

1 reference

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

21 January 2018

1 reference

Origin of attraction and directionality of the pi/pi interaction: model chemistry calculations of benzene dimer interaction

21 January 2018

1 reference

Optimization of parameters for semiempirical methods I. Method

21 January 2018

1 reference

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

21 January 2018

1 reference

Substituent effects on the aliphatic Claisen rearrangement. 1. Synthesis and rearrangement of cyano-substituted allyl vinyl ethers

21 January 2018

1 reference

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

21 January 2018

1 reference

Semiempirical methods: current status and perspectives

21 January 2018

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Beyond the MNDO model: Methodical considerations and numerical results

21 January 2018

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Orthogonalization corrections for semiempirical methods

21 January 2018

1 reference

Parameterization of NDDO wavefunctions using genetic algorithms. An evolutionary approach to parameterizing potential energy surfaces and direct dynamics calculations for organic reactions

21 January 2018

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Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

21 January 2018

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Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

21 January 2018

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Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

21 January 2018

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Extension ofMNDO tod orbitals: Parameters and results for the halogens

21 January 2018

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Transition structures for the interchange of hydrogen atoms within the water dimer

21 January 2018

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Optimization of parameters for semiempirical methods II. Applications

21 January 2018

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Improved semiempirical heats of formation through the use of bond and group equivalents

21 January 2018

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MOPAC: a semiempirical molecular orbital program

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/JCC.10162

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8 April 2018

journals/jcc/RepaskyCJ02a

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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8 April 2018