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article
8
Chirality
5
Density functional theory
5
Genetic algorithms
5
Optical rotatory power
5
chemistry
5
hydrogen peroxide
5
magnetism
5
Global optimization
4
Models, Chemical
4
Molecular dynamics
4
Molecules
4
Quantum Theory
4
optical rotation
4
quantum theory
4
Acceleration gauge formalism
3
Atoms
3
Electric dipole moments
3
Gaussian distribution
3
Hamiltonians
3
Hydrogen Peroxide
3
Magnetic fields
3
Magnetic moments
3
Magnetic susceptibility
3
Magnetics
3
Methylhydroperoxide
3
Optical Rotation
3
Optical rotation
3
Probability density function
3
Set theory
3
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1“...) have been calculated. In addition, the racemization barriers within the complexes formed have been...”
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2“... magnetic shielding tensors have been defined to describe the contributions arising in non-uniform magnetic...”
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3“... in the presence of an external spatially uniform, time-independent magnetic field have been investigated...”
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4“... at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been introduced...”
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5“... that can be regarded as intrinsic molecular properties tout court, have been obtained. Numerical tests have...”
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6Calculation of hypershielding contribution to isotropic nitrogen shielding in strong magnetic fields“...Hypershielding contributions to magnetic shielding of the nitrogen N nucleus have been evaluated...”
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7“... electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite...”
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8“.... Using a previously validated membrane model, we have simulated loaded bilayers at different drug...”
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9“... for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been...”
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10“... circuits and solar cells. Several authors have postulated that there is a transition between exo and endo...”
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11“... circuits and solar cells. Several authors [1-3] have postulated that there is a transition between exo...”
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12“... electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite...”
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13“... optimization of their structures, we have been able to demonstrate that it is possible to perform global...”
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14“.... Contributions to magnetic susceptibility and magnetic shielding of the nuclei have been evaluated using...”
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15“..., have been determined for a methane molecule, by a large-basis-set calculations within the random-phase...”
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16“.... In the series Si 6O n -different channels of fragmentation have been calculated. The results suggest...”
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17“.... Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large...”
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18“... molecules in the presence of a spatially uniform time-independent magnetic field have been calculated within...”
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19“...-order finite-difference pseudopotential, while others have employed an all-electron approach...”
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20“... contributions, based on the acceleration gauge for the electric dipole, are outlined. Extended calculations have...”
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