The Journal of Chemical Physics
Articles in this Issue
Dynamics of coalescence in hyperquenched glassy water probed by x-rays
Dynamics, morphology, and structure of glassy water are highly relevant for cryochemical techniques, in particular for cryo–electron microscopy. Here, we study the structural dynamics of a deposit con...
Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in th...
<i>Ab initio</i> triplet–triplet annihilation rates for phosphorescent OLED emitters
Spin–orbit coupling (SOC) in phosphorescent emitter molecules containing heavy elements such as iridium and platinum enables radiative decay of triplet excitons, allowing nearly 100% charge-to-photon...
Assessing the potential of zero charge in <i>ab initio</i> molecular dynamics simulations
Accurate determination of the potential of zero free charge (PZFC) of an electrode from ab initio molecular dynamics (AIMD) simulations remains a longstanding challenge, largely due to ambiguities in...
Decoupling of single-particle and collective dynamics in arrested phase-separating glassy mixtures
We investigate the structure and dynamics of a hard colloid–star polymer mixture in the range of its arrested phase separation, where an incipient demixing transition is interfering with a nearby vitr...
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a...
Ion-modulated polyelectrolyte complexation of DNA and polyacrylic acid from molecular dynamics simulations
The formation of complexes between like-charged polyelectrolytes challenges conventional electrostatic intuition and highlights the central role of ions in mediating macromolecular organization. Here,...
Electrostatic forces for monovalent colloids in low and high salt solutions
A novel approach for calculating the interaction energy and electrostatic force between charged spherical colloidal particles in aqueous electrolyte solutions is proposed. The formulation is based upo...
Interfacial density difference governs ice nucleation beyond lattice match
Heterogeneous ice nucleation is ubiquitous in nature, yet the microscopic factors governing its kinetics are complex and remain incompletely understood. A widely adopted view is that an effective ice...
Unimolecular decomposition of formic acid cation (HCOOH+): Theory and experiment
The unimolecular decomposition of formic acid, FA, upon single-photon ionization is investigated by means of synchrotron radiation coupled to a photoelectron/Auger electron–photoion coincidence setup,...
Beyond photon shot noise: Chemical limits in spectrophotometric precision
In this work, we investigate precision limitations in spectrophotometry (i.e., spectroscopic concentration measurements) imposed by chemical processes of molecules. Using the recently developed photon...
Molecular <i>g</i> -tensors from spin–orbit quasidegenerate <i>N</i> -electron valence perturbation theory: Benchmarks, intruder-state mitigation, and practical guidelines
Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin–orbit coupling. Here, we develop and benchm...
Stable memory kernel coupling theory for quantum dynamics: Projection-based and continued fraction methods
We introduce two complementary formulations within memory kernel coupling theory (MKCT) for non-Markovian quantum dynamics: a projection-based method (PMKCT) in the time domain and a continued fractio...
Unraveling the allosteric mechanism and mechanical stability of partial and complete loss-of-function mutations in p53 DNA-binding domain
Mutations in functional proteins are the core cause of protein misfolding and dysfunction. Different mutation types exert distinct effects on protein structure and function, thus determining the speci...
Elongational flow response of compressible polymer melts
The molecular-level flow response of macromolecules underlies their rheological behavior and affects their processing. The correlation between molecular characteristics, such as polymer rigidity and c...
Ultracold heavy molecular anions as enhanced probes of <i>CP</i> violation
Heavy polar molecules play a central role in precision measurements that probe physics beyond the Standard Model, most notably searches for the electron electric dipole moment (eEDM). Recent demonstra...
Fluctuation-induced acceleration of inter-ligand exciton transfer in bis(dipyrrinato)Zn(II) complex
Exciton transfer dynamics between chromophores depends on excitonic coupling, which is governed by relative orientation between the chromophores. While the excitonic coupling is treated as a static pa...
<i>p</i> -H2 vs <i>o</i> -D2 clusters: From liquid-like to glass-like behavior
Motivated by fascinating structural properties, as well as emerging numerical challenges, para-hydrogen clusters have been explored in numerous publications in the past. Despite the enormous computati...
Surface tension and viscosity of undercooled liquid Zr–V alloys investigated by electrostatic levitation
The surface tension and viscosity of liquid Zr100−xVx (x = 8.6, 16.5, 30, 43, 60, 70, 80) alloys were systematically determined using the droplet oscillation method through the electrostatic levitatio...
Rotational memory function of SPC/E water
Memory effects are essential for the dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function. Memor...
On the melting points of the TIP4P/2005 and TIP4P/Ice water models using particle mesh Ewald for dispersive interactions
The melting point of water is a fundamental thermodynamic property and a key benchmark for molecular simulations of phase behavior. Here, we estimate the melting temperature of the TIP4P/2005 and TIP4...
All-atom molecular dynamics simulations of vapor deposition as a tool to study thermodynamic stability and structure of organic glasses
Thin films of organic semiconductors obtained by vapor deposition under certain conditions are known to have unique thermodynamic and structural properties, for which they have been named ultrastable....
Unveiling structures and bonding mechanisms in deprotonated methionine dipeptide anions: Insights from photoelectron spectroscopy and theoretical investigation
The structural and bonding mechanisms of the deprotonated methionine dipeptide anion were investigated in detail through anion photoelectron spectroscopy coupled with theoretical calculations. By comp...
Determination of the CO2 hydrate three-phase coexistence curve via molecular dynamics simulation
Over the past decade, the phase equilibria of CO2 hydrates have been the subject of numerous molecular simulation studies. However, inconsistencies among these works—stemming from disparate molecular...
Operational impact of quantum resources in chemical dynamics
Quantum coherence and other non-classical features are widely discussed in chemical dynamics, yet it remains difficult to quantify when such resources are operationally relevant for a given process an...