The Journal of Chemical Physics
Articles in this Issue
Medium-range order and compositional correlation in metallic glasses
The compositional atomic ordering in metallic glasses was studied by simulation focusing on the medium-range order (MRO). Many metallic alloy liquids and glasses show MRO characterized by the oscillat...
A Gaussian kernel Monte Carlo resampling method to construct smooth free energy surface from discrete simulation data
Constructing a free energy surface based on discrete molecular simulation data is a common practice in computational chemistry and biophysics. As a general strategy, histogram-based methods have subst...
Correlated vibration–solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy
Understanding the effects of vibrations in electron transfer (ET) dynamics and optical spectroscopies is essential to precisely interpret the role of decoherence, especially for systems embedded in so...
Broadband shot-to-shot transient absorption anisotropy
Transient absorption (TA) is the most widespread method to follow ultrafast dynamics in molecules and materials. The related method of TA anisotropy (TAA) reports on the ultrafast reorientation dynami...
A new six-dimensional <i>ab initio</i> potential energy surface and rovibrational spectra for the CO–CO2 complex
New six-dimensional potential energy surfaces containing the stretching vibration of CO and the Q3 normal mode for the ν3 antisymmetric stretching vibration of CO2 were constructed for the CO–CO2 comp...
Finetuning laser-pulse frequencies for optimizing information content of femtosecond nonlinear spectroscopy: <i>Ab initio</i> simulations
We have performed a series of numerical ab initio experiments, in which we simulated several popular nonlinear femtosecond signals—time-resolved fluorescence, transient-absorption pump–probe, and elec...
Testing exact-factorization-based density functional approximation on a continuous density model
In this work, we test the performance of an exact-factorization-based density functional approximation (DFA) for electron–nuclear correlation beyond the Born–Oppenheimer approximation that was derived...
A combined statistical mechanical and <i>ab initio</i> approach to understanding H2O/CO2 co-adsorption in mmen-Mg2(dobpdc)
We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal–organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorp...
Quantum geometry and adiabaticity in molecules and in condensed matter
The adiabatic theorem states that when the time evolution of the Hamiltonian is “infinitely slow,” a system, when started in the ground state, remains in the instantaneous ground state at all times. T...
Rotational investigation of volatile anesthetics: Conformational equilibrium, molecular structure, and complex hyperfine interactions of methoxyflurane
The volatile anesthetic methoxyflurane was investigated in the 2–8 GHz region by chirp-excitation Fourier-transform broadband microwave spectroscopy. The presence of two conformers—gauche–trans (C1) a...