(Q57742394)

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Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

scientific article published on 28 February 2006

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Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states (English)

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Todd J. Martínez

2

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author name string

Petr Slavíček

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1

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English

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publication date

28 February 2006

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published in

Journal of Chemical Physics

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volume

124

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issue

8

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page(s)

084107

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cites work

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Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

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Competitive decay at two- and three-state conical intersections in excited-state intramolecular proton transfer

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Ab initio excited-state dynamics of the photoactive yellow protein chromophore

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

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Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods

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Formal analysis of effective core potential methods

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Norm-Conserving Pseudopotentials

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Ab initio effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons

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Calculation of the ground and excited states of a mixed valence compound [Fe2(OH)3(NH3)6]2+: a class II or class III compound?

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Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method

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Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

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Canonical Configurational Interaction Procedure

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21 January 2018

Conical intersections as a mechanistic feature of organic photochemistry

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20 August 2023

https://opencitations.net/index/coci/api/v1/citations/10.1351/PAC199567050783

Identifiers

DOI

10.1063/1.2173992

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PubMed publication ID

16512708

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(Q57742394)

Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states

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