An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: Application to zwitterionic glycine in aqueous solution

2012 ◽  
Vol 137 (2) ◽  
pp. 024501 ◽  
Author(s):  
Norio Takenaka ◽  
Yukichi Kitamura ◽  
Yoshiyuki Koyano ◽  
Masataka Nagaoka
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Method ◽  
Quantum Mechanical ◽  
Solvent Interactions ◽  
Mechanical Description ◽  
Quantum Mechanical Description ◽  
Condensed Systems ◽  
Dynamics Method

Failure of Molecular Dynamics to Provide Appropriate Structures for Quantum Mechanical Description of the Aqueous Chloride Ion Charge-Transfer-to-Solvent Ultraviolet Spectrum

2021 ◽  
Author(s):  
Daniel Chipman ◽  
Timothy W Marin ◽  
Ireneusz Janik ◽  
D Bartels
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectrum ◽  
Charge Transfer ◽  
Chloride Ion ◽  
Ultraviolet Spectrum ◽  
Quantum Mechanical ◽  
Ultraviolet Absorption Spectrum ◽  
Mechanical Description ◽  
Quantum Mechanical Description ◽  
Aqueous Chloride

The lowest band in the experimental charge-transfer-to-solvent ultraviolet absorption spectrum of aqueous chloride ion is studied by experiment and computation. Interestingly, the experiments indicate that at concentrations up to at...

Operators and meaning of wave function

2016 ◽  
pp. 4039-4042
Author(s):  
Viliam Malcher
Keyword(s):  
Wave Function ◽  
Quantum Theory ◽  
State Vector ◽  
The State ◽  
Physical Significance ◽  
Central Problem ◽  
Quantum Mechanical ◽  
Mechanical Description ◽  
Quantum Mechanical Description ◽  
Interpretation Of Quantum Theory

The interpretation problems of quantum theory are considered. In the formalism of quantum theory the possible states of a system are described by a state vector. The state vector, which will be represented as |ψ> in Dirac notation, is the most general form of the quantum mechanical description. The central problem of the interpretation of quantum theory is to explain the physical significance of the |ψ>. In this paper we have shown that one of the best way to make of interpretation of wave function is to take the wave function as an operator.

Study on Interactive Multi-resolution Molecular Dynamics Method

2000 ◽  
Vol 20 (1Supplement) ◽  
pp. 43-46
Author(s):  
Ken-ichi SAITOH ◽  
Takashi DOI ◽  
Masao KOMAYA ◽  
Takehiko INABA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method
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