Colloidal quantum dots for infrared detection beyond silicon
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115501
Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5116024
Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5097650
Green-Kubo measurement of liquid-solid friction in finite-size systems
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5104335
Absolute ionization and dissociation cross sections of tetrahydrofuran: Fragmentation-ion production mechanisms
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115403
Governing factors of supports of ammonia synthesis in an electric field found using density functional theory
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5111920
Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5121519
Angular dependence of strong field ionization of N2 by time-dependent configuration interaction using density functional theory and the Tamm-Dancoff approximation
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5108846
Analytical gradients for projection-based wavefunction-in-DFT embedding
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5109882
Nudged elastic band method for solid-solid transition under finite deformation
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5113716
On the forward/backward symmetry of transition path time distributions in nonequilibrium systems
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5109293
Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5100145
Effect of metal nanoparticle size and titania crystallinity on the performance of Au/TiO2 catalysts for the promotion of carbon monoxide oxidation at cryogenic temperatures
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5114928
Quadrupolar mechanism for vibrational sum frequency generation at air/liquid interfaces: Theory and experiment
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5088192
The stability and oxidation of supported atomic-size Cu catalysts in reactive environments
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110300
Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5113579
DFT study of Au self-diffusion on Au(001) in the presence of a Cl adlayer
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5113965
The vapor pressure of liquid and solid water phases at conditions relevant to the atmosphere
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5100364
Dynamics of diffusiophoretic vesicle under external shear flow
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5112808
Anharmonic vibrational computations with a quartic force field for curvilinear coordinates
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5096167
A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5097657
Electron scattering from tin tetrachloride (SnCl 4 ) molecules
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5116307
On the optimal relative orientation of radicals in the cryptochrome magnetic compass
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115445
Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5113614
Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5100960
Formation of hot ice caused by carbon nanobrushes
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5111843
Upper bound to the gradient-based kinetic energy density of noninteracting electrons in an external potential
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5108896
Compatibility of advanced water models with a united atom model of lipid in lipid bilayer simulation
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5108830
The air-water interface stabilizes α-helical conformations of the insulin B-chain
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5100253
High-resolution photoelectron spectroscopy of the pyridinide isomers
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115413
Glass transition of LiCl aqueous solutions confined in mesoporous silica
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5102142
Underlying mechanistic insights into the structural properties of melamine and uric acid complexes with compositional variation under ambient conditions
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5094220
Kinetic and dynamic studies of the H3+ + CO → H2 + HCO+/HOC+ reaction on a high-level ab initio potential energy surface
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110934
The effects of a knot and its conformational relaxation on the ejection of a single polymer chain from confinement
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110428
On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
来源期刊:Journal of Chemical PhysicsDOI:10.3929/ethz-b-000326413
Conformational transitions of bio-molecular systems studied using adaptive bond bending elastic network model
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5102135
Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110676
Two-site versus continuum diffusion model of blocker dynamics in a membrane channel: Comparative analysis of escape kinetics
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110489
Realistic model of charge mobility in π-conjugated polymer systems
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5111126
Analysis of individual molecular dynamics snapshots simulating wetting of surfaces using spheroidal geometric constructions
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5113852
Real-space laser-induced fluorescence imaging applied to gas-liquid interfacial scattering
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110517
Radiative and non-radiative decay kinetics of (CdSe)N (N = 3 and 4) clusters
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5109068
Can pure polymer liquids be represented at two different resolutions simultaneously
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115791
From the molecular quadrupole moment of oxygen to the macroscopic quadrupolarizability of its liquid phase
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5110675
A Marcus-Hush perspective on adiabatic singlet fission
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5108669
Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5120100
Quantum statistical study of the C+ + OH → CO + H+/CO+ + H reaction: Reaction rate and product branching ratio at interstellar temperatures
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5115992
Thinning of glycerol in the presence of multi-walled carbon nanotubes
来源期刊:Journal of Chemical PhysicsDOI:10.1063/1.5098831