The Journal of Chemical Physics
Articles in this Issue
Microwave spectroscopy of partially and fully deuterated HCl dihydrate clusters
A detailed understanding of water’s remarkable ability to solvate small molecules is a central theme in chemistry. In this work, we have identified 12 new partially and fully deuterated isotopologues...
Overcoming surface energy to control Cu3N epitaxial growth
Crystal orientation control during copper nitride (Cu3N) epitaxial growth was achieved using reactive DC magnetron sputtering. Both the (100)-orientation and (111)-orientation were observed readily fr...
Ultrafast charge-carrier localization and separation dynamics in CdS nanowires wrapped in C3N5 nanosheets
Nanowires are broadly used in photocatalytic and photoelectrochemical applications due to advanced encapsulation techniques and the large surface area of nanowire networks. However, future sustainable...
Strong intermolecular coupling protects delocalization and transport of organic exciton-polaritons against static excitation energy disorder
Direct intermolecular interactions, being short-range and, hence, strongly dependent on local disorder, are commonly neglected in simulations of organic exciton-polaritons, and molecules are only indi...
Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n − 1,n) simulations
We design a dynamically weighted state-averaged constrained complete active space self-consistent field (DW-SA-cCASSCF) algorithm to treat electrons or holes moving between n molecular fragments (wher...
Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions
We derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole t...
Water-modulated structure and dynamics in aqueous choline chloride-polyol deep eutectic solvents: Insights from molecular dynamic simulations
Understanding how water modulates the structure and dynamics of deep eutectic solvents (DESs) is essential for their rational design, yet their complex structuring in aqueous environment remains poorl...
Is MRSF-TDDFT suitable for cyclobutanone dynamics? The role of higher energy states in surface hopping simulations
Modeling photochemical reactions remains a significant challenge due to the need for accurate descriptions of multiple excited states and their couplings with nuclear vibrations. Despite considerable...
Multi-channel kinetics of fibrin network self-assembly
Fibrin networks are responsible for blood clotting and are widely used in tissue engineering and numerous biomedical applications. We developed a coarse-grained kinetic theory of self-assembly of fibr...
Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law
We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and...
Quasiparticle energies and electron density reorganization in B- and N-doped carbon quantum dots: A GW study
Understanding the electronic properties of quantum dots (QDs) is essential for controlling their spectroscopic and transport behavior. Here, we investigate how boron and nitrogen doping affect electro...
Toward a parallel, quadrature-based second-order algebraic diagrammatic construction method for electronic excitations: Møller–Plesset ground state and first order
Large-scale applications of wavefunction-based excited-state methods are hindered by the enormous storage demands of electron repulsion integrals (ERIs) and by the computational scaling of Hamiltonian...
From database to prediction: Machine learning for 5-f elements coordination using actinide x-ray experimental spectra (AXES) collection
The Actinide X-ray Experimental Spectra (AXES) database has been presented as a comprehensive database of x-ray absorption spectroscopy (XAS) spectra. It is the largest database of experimental spectr...
An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
When a molecule contains more than a few atoms, its full-dimensional dynamics becomes untractable, especially when introducing temperature effects. In such cases, it can be interesting to focus only o...
Optimization of fragment state spaces within the excitonic renormalization framework
The recently proposed excitonic renormalization framework presents an alternative ansatz to the electronic structure theory of weakly interacting fragments. It makes use of absolutely localized orbita...
Properties of the simplest localized molecular orbitals: The P-LMOs
The columns of the LCAO density matrix, P, obtained in a standard Hartree–Fock or Kohn–Sham calculation, can be interpreted as coefficients of occupied localized molecular orbitals (LMOs). Requiring n...
Assessment of density functional theory methods on atomic and electronic structure of <i>β</i> -NiOOH structural models
A reliable determination of the atomic and electronic structure of nickel (oxy)hydroxide (NiOOH) is crucial for understanding its application as an oxygen evolution reaction (OER) electrocatalyst. How...
Machine-learning potentials for efficient simulations of anisotropic colloids
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. Instead of a position and orien...
Key roles of conical intersections in the photolysis of phosphine and diphosphine
The photochemical reactions of phosphine (PH3) and diphosphine (P2H4) play important roles in interstellar chemical evolution. Herein, the multistate complete active space second-order perturbation th...
Photoionization dynamics of O2 and O3 for atmospheric and astrophysical applications
The photoionization dynamics of molecular oxygen (O2) and ozone (O3) are investigated using the ab initio R-matrix method, incorporating explicit electron correlation and resonance effects. These two...
A unified framework for semiclassical reaction rate theory
A general semiclassical theory for the calculation of reaction rate constants is developed. The theory can be understood as a formal framework that encompasses existing semiclassical methods: instanto...
Analytical nuclear gradients for second-order Møller–Plesset perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals
Accelerating analytical nuclear energy gradient calculations within wavefunction-based quantum chemical frameworks and extending their applicability to large systems remain significantly challenging....
Unlocking the optoelectronic potential of AGeX3 (A = Ca, Sr, Ba; X = S, Se): A sustainable alternative in chalcogenide perovskites
The quest for environmentally benign and stable optoelectronic materials has intensified, and chalcogenide perovskites (CPs) have emerged as promising candidates owing to their non-toxic composition,...
Real-space Hubbard-corrected density functional theory
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitabl...
Two-photon dissociation dynamics of N2O: The N(2P <i>J</i> ) and N(2D <i>J</i> ) atom channels
Two-photon dissociation dynamics of N2O were investigated by means of the time-sliced velocity map ion imaging technique. The N(2PJ) + NO(X2Π) and N(2DJ) + NO(X2Π) channels were accessed via two-photo...