Study of electronic structure of certain phenazasilines by quantum chemistry and UV spectroscopy methods

1985 ◽  
Vol 21 (2) ◽  
pp. 219-222
Author(s):  
S. G. Semenov ◽  
I. P. Yakovlev ◽  
Yu. S. Finogenov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Uv Spectroscopy

Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

2005 ◽  
Vol 123 (8) ◽  
pp. 084301 ◽  
Author(s):  
Wutharath Chin ◽  
François Piuzzi ◽  
Jean-Pierre Dognon ◽  
Iliana Dimicoli ◽  
Michel Mons
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Uv Spectroscopy ◽  
Side Chain ◽  
Phase Models

scholarly journals Diastereo-specific conformational properties of neutral, protonated and radical cation forms of (1R,2S)-cis- and (1R,2R)-trans-amino-indanol by gas phase spectroscopy

2015 ◽  
Vol 17 (39) ◽  
pp. 25809-25821 ◽  
Author(s):  
Aude Bouchet ◽  
Johanna Klyne ◽  
Giovanni Piani ◽  
Otto Dopfer ◽  
Anne Zehnacker
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Radical Cation ◽  
Amino Alcohol ◽  
Uv Spectroscopy ◽  
Conformational Properties ◽  
Gas Phase Spectroscopy ◽  
Ir And Uv Spectroscopy

The effects of ionisation and protonation on the geometric and electronic structure of a prototypical aromatic amino-alcohol with two chiral centres are revealed by IR and UV spectroscopy.

scholarly journals Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

2017 ◽  
Vol 8 (9) ◽  
pp. 6141-6148 ◽  
Author(s):  
Reece Beekmeyer ◽  
Michael A. Parkes ◽  
Luke Ridgwell ◽  
Jamie W. Riley ◽  
Jiawen Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Structure And Dynamics ◽  
Quantum Chemistry Calculations ◽  
Anion Photoelectron Spectroscopy ◽  
Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

Investigating the electronic structure and bonding in uranyl compounds by combining NEXAFS spectroscopy and quantum chemistry

2010 ◽  
Vol 12 (42) ◽  
pp. 14253 ◽  
Author(s):  
Clara Fillaux ◽  
Dominique Guillaumont ◽  
Jean-Claude Berthet ◽  
Roy Copping ◽  
David K. Shuh ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Uranyl Compounds ◽  
Nexafs Spectroscopy ◽  
Structure And Bonding

scholarly journals Quantum simulation of chemistry with sublinear scaling in basis size

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Ryan Babbush ◽  
Dominic W. Berry ◽  
Jarrod R. McClean ◽  
Hartmut Neven
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Quantum Chemistry ◽  
Plane Waves ◽  
Quantum Algorithm ◽  
Discretization Error ◽  
Rotating Frame ◽  
Interaction Picture ◽  
Basis Size ◽  
Oppenheimer Approximation

Abstract We present a quantum algorithm for simulating quantum chemistry with gate complexity $$\tilde {\cal{O}}(N^{1/3}\eta ^{8/3})$$ O ̃ ( N 1 ∕ 3 η 8 ∕ 3 ) where η is the number of electrons and N is the number of plane wave orbitals. In comparison, the most efficient prior algorithms for simulating electronic structure using plane waves (which are at least as efficient as algorithms using any other basis) have complexity $$\tilde {\cal{O}}(N^{8/3}{\mathrm{/}}\eta ^{2/3})$$ O ̃ ( N 8 ∕ 3 ∕ η 2 ∕ 3 ) . We achieve our scaling in first quantization by performing simulation in the rotating frame of the kinetic operator using interaction picture techniques. Our algorithm is far more efficient than all prior approaches when N ≫ η, as is needed to suppress discretization error when representing molecules in the plane wave basis, or when simulating without the Born-Oppenheimer approximation.

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