The Journal of Chemical Physics
Articles in this Issue
Electron scattering on carbon monoxide: An optimization of target molecular orbitals
An accurate description of target molecular orbitals is essential for modeling the electron–molecule scattering process. Here, we devise a framework for optimizing target molecular orbitals by numberi...
“Ensemblization” of density functional theory
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degener...
Learning continuum-level closures for control of interacting active particles
Active matter swarms—collectives of self-propelled particles that can self-assemble, ferry microscopic cargo, or endow materials with dynamic properties—remain hard to steer. In crowded systems, track...
3D N and O co-doping hierarchical porous carbon with ultrahigh surface area as cathode material for high-performance zinc-ion hybrid capacitor
Aqueous zinc-ion hybrid capacitors (ZIHCs) have garnered significant attention due to their cost-effectiveness, safety, and high theoretical capacity. However, the use of carbon-based materials in ZIH...
Encapsulation of fragmented cargo by virus coat proteins
The co-assembly of multiple nanoparticles (“fragmented cargo”) and virus coat proteins is very sensitive both to the size of the nanocolloids and the stoichiometric ratio of nanoparticles to coat prot...
Ab <i>initio</i> characterization of C2H4N2 isomers: Structures, electronic energies, spectroscopic parameters, and formation pathways
This work presents a comprehensive theoretical investigation of key isomers of C2H4N2 using state-of-the-art quantum chemical methods. The objective is to characterize their molecular structures, spec...
Nuclear–electronic orbital second-order coupled cluster for excited states
Excited-state methods within the nuclear–electronic orbital (NEO) framework have the potential to capture vibrational, electronic, and vibronic transitions in a single calculation. In the NEO approach...
libMobility: A Python library for hydrodynamics at the Smoluchowski level
Effective hydrodynamic modeling is crucial for accurately predicting fluid–particle interactions in diverse fields such as biophysics and materials science. Developing and implementing hydrodynamic al...
Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry
Accurate and efficient gradients of molecular energy with respect to nuclear degrees of freedom are essential for geometry optimization and molecular dynamics, including simulations that go beyond the...
Computational design of a ferroelectric framework material based on dipolar rotors
In this work, we present a hierarchical approach to generate ferroelectric covalent frameworks based on rotatable polar groups. By using a multi-step workflow of increasing theoretical sophistication...
Analytic <i>G</i> 0 <i>W</i> 0 gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
The accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from...
Reduced density matrices and phase-space distributions in thermofield dynamics
Thermofield dynamics (TFD) is a powerful framework for accounting for thermal effects in a wave function setting and has been extensively used in physics and quantum optics. TFD relies on a duplicated...
Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calcula...
Nudged elastic band method in the CRYSTAL code: Theory and Applications
The nudged elastic band (NEB) method is a widely used algorithm for determining minimum energy paths and transition states in chemical reactions and phase transitions. In this work, we present the imp...
Chemical repair of oxidized aromatic amino acids by monohydroxylated 2-pyridones
The oxidative modification of tryptophan and tyrosine residues in proteins has been strongly associated with the onset and progression of neurodegenerative disorders, such as Alzheimer’s disease and a...
Spin–charge transport in chirally induced spin selectivity
Chiral Induced Spin Selectivity (CISS) is an intriguing phenomenon in chiral molecules, in which spin polarization emerges at room temperature in two-terminal junctions without requiring ferromagnetic...
Vertical excitation energies of embedded systems: The vertical excitation model (VEM) within polarizable QM/MM
Polarizable quantum mechanics/molecular mechanics (QM/MM) approaches based on fluctuating charges and dipoles [QM/FQ(Fμ)] are formulated within the state-specific vertical excitation model (VEM) to co...
Coherent two-dimensional electronic-x-ray spectroscopy
Ultrafast pump–probe time resolved x-ray spectroscopy carries information on the valence-core dynamics of molecular systems. Here, a coherent two-dimensional nonlinear electronic-x-ray spectroscopy (2...
Evaluation of approximate lineshape theories for photosynthetic light-harvesting antennae
Modeling optical spectra of pigment–protein complexes requires accurate treatment of both excitonic and vibronic interactions. While nonperturbative approaches, such as the hierarchical equations of m...
Length vs velocity gauge formulation of the frequency-dependent polarizability for 1D periodic systems at coupled cluster with single and double excitations level
This study presents the implementation of the linear response function for 1D periodic systems at the coupled cluster with single and double excitations with periodic boundary conditions level (LR-CCS...
Tuning thermodynamics and electronic properties of 1-hexyl-3-methylimidazolium based organic ionic liquids with iron porphyrin
Ionic liquid–iron porphyrin (IL–FeP) complexes are systems with diverse applications, particularly in oxygen reduction reactions and the biodegradation of ionic liquids by cytochrome P450 enzymes, whe...
The quality of transition current densities derived from Gaussian basis sets
Quantum-mechanical descriptions of luminescence, excitation energy transfer, and resonant dipole–dipole interactions are usually formulated in terms of transition dipoles from the 1-particle density m...
Supramolecular cooperativity through the lens of enhanced sampling molecular dynamics
Supramolecular polymers are dynamic aggregates whose properties arise from their constitutive bonds, based on reversible, non-covalent interactions. A central aspect in the design and function of thes...
2D self-assembly of phosphorus allotropes on Bi(111)
Phosphorus allotropes have attracted extensive interest in both fundamental research and potential applications. As the basic units of white P, tetrahedral P4 molecules have been the subject of extens...
Enhancing NMR shielding predictions of atoms-in-molecules machine learning models with neighborhood-informed representations
Accurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic variants of the Coulomb...