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Quantum chemistry

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Quantum chemistry

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Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Controlling magnetic order, magnetic anisotropy, and band topology in the semimetals Sr(Mn0.9Cu0.1)Sb-2 and Sr(Mn0.9Zn0.1)Sb-2

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Controlling Single Molecule Conductance by a Locally Induced Chemical Reaction on Individual Thiophene Units

Quantum effects in Palatini Higgs inflation

Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe3 revealed by angle-resolved photoemission spectroscopy

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy

Vibrationally inelastic scattering of HCl from Ag(111)