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Semiclassical theory of laser atom interaction: time-dependent perturbation theory, density matrix, optical Bloch equations, coherent pulse propagation, multiphoton transitions.
Addresses both the theory and application of first-principles computer simulations methods (i.e., quantum, chemical, or electronic structure), including Hartree-Fock theory, density functional theory, and correlated wavefunction methods.
Within the framework of density function theory, density functional calculations were carried out using the generalized gradient approximations/PBE [26] exchange correlation potential embedded within the DMol3 [27].
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Baboul, A. G., Curtiss, L. A., Redfern, P. C. & Raghavachari, K. Gaussian-3 theory using density functional geometries and zero-point energies.
We use the methods of Hartree-Fock theory and density functional theory.
There is extensive literature noting that, rather than just a theory, urban density does in fact produce less greenhouse-gas emissions per person than suburban sprawl.
44, 45 The level of theory was density functional theory, 29 making use of multipole acceleration and the resolution of identity approximation.
In theory, high-density developments are supposed to compensate for land left undeveloped, but proposals for such developments are often fiercely resisted.
We developed an algorithm based on density theory and restraint theory in data mining to cluster poly(A) sites.
The calculation of electronic band structures and charge densities were performed using density-functional theory in the local density approximation.
Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZ+6-31G∗ level were performed on compounds 1 3 to rationalize their experimental absorption spectra.
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