The Journal of Chemical Physics
Articles in this Issue
Machine learning accelerates Raman computations from molecular dynamics for materials science
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are imp...
A Davydov <i>Ansatz</i> approach to accurate system–bath dynamics in the presence of multiple baths with distinct temperatures
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study real-time nonequilibrium dynamics in a single qubit model coupled to two...
Small matrix path integral in imaginary time
Thermal equilibrium properties are usually obtained from the imaginary-time path integral representation of the Boltzmann operator in combination with Monte Carlo integration methods. In some situatio...
Structure–transport relations for Li+ ions at the electrolyte/polymer interface from classical molecular dynamics
Lithium-ion batteries have become indispensable in modern life due to their ability to provide efficient and reliable energy. While extensive research has been conducted on electrolyte behavior at ele...
A research database for experimental electrocatalysis: Advancing data sharing and reusability
The availability of high-fidelity catalysis data is essential for training machine learning models to advance catalyst discovery. Furthermore, the sharing of data is crucial to ensure the comparabilit...
Bingel–Hirsch reaction on actinidofullerene U@<i>C</i>2v(9)-C82: Improved regioselectivity compared to lanthanide counterpart
Actinidofullerenes constitute a family of fullerenes that exhibit different metal–cage interactions, electronic structures, and properties compared to lanthanidofullerenes. In this study, we investiga...
Static disorder-induced renormalization of polariton group velocity
Molecular exciton-polaritons exhibit long-range, ultrafast propagation, yet recent experiments have reported far slower propagation than expected. In this work, we implement a nonperturbative approach...
Evaluating non-equilibrium trajectories via mean back relaxation: Dependence on length and time scales
The mean back relaxation (MBR) relates the value of a stochastic process at three different time points. It has been shown to detect broken detailed balance under certain conditions. For experiments o...
Laser induced fluorescence spectroscopy of the jet-cooled SiNSi radical: Rotational analyses of the C̃2Δu−X̃2Πg transition and vibronic analysis in the C̃2Δu state
We have generated SiNSi in supersonic free jet expansions and measured laser induced fluorescence (LIF) spectra in the ultraviolet region. On the basis of rotational analyses, nine vibronic bands in t...
Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination
The current status of the theoretical foundations of the Chiral-Induced Spin Selectivity (CISS) effect has substantially improved from its original one-electron formulation. However, there is a need t...
Transient vibrational dynamics unveils the intricate mechanism of ultrafast photorelaxation in a molecular rotor
We investigate the excited-state vibrational dynamics of the second-generation molecular rotor 9-(2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-fluorene using an integrated theoretical...
A theoretical framework for investigating the role of heterogeneity of extensibility in structure and dynamics of flexible polymer
Heteropolymers are ubiquitous in both synthetic systems, such as block copolymers, and biological macromolecules, including proteins and nucleic acids. Beyond their chemical composition, these polymer...
Conformational sampling of seven-membered rings using extended puckering collective variables in metadynamics
Seven-membered rings, though scarce in biosynthetic pathways, are increasingly recognized as conformationally rich scaffolds for engineered enzymes and drug leads. Accurately capturing their flexibili...
Evaluating the use of a machine learning simulator for structure–property prediction: A case study on disordered elastic networks
Machine learning models often require large datasets and struggle to generalize beyond their training distribution. These limitations pose significant challenges in scientific and engineering contexts...
Laser induced fluorescence spectroscopy of the jet-cooled SiNSi radical: Vibrational analysis of the X̃Πg2 state
We have generated SiNSi in supersonic free expansions and observed laser induced fluorescence (LIF) in the ultraviolet (UV) and visible regions. We measured two kinds of LIF excitation spectra from th...
1D transition metal oxide chains as a challenging model for <i>ab initio</i> calculations
Providing highly simplified models of strongly correlated electronic systems that challenge ab initio calculations can serve as a valuable testing ground to improve these methods. In this study, we pr...
Quantum dynamics at conical intersections in solution. II. Multiconfigurational wavefunction dynamics at finite temperature
The multiplicative neural network (m-NN) potentials described in Paper I [Błasiak et al., J. Chem. Phys. 163, 124108 (2025)] are employed to carry out multi-layer multi-configuration time-dependent Ha...
Quantum dynamics at conical intersections in solution. I. Multiplicative neural networks and thermofields
Environmental effects on the vibronic dynamics at a conical intersection can be captured by collective modes, which affect both the topology of the nonadiabatically coupled potential surfaces and the...
Continuous-time multifarious systems. I. Equilibrium multifarious self-assembly
Multifarious assembly models consider multiple structures assembled from a shared set of components, reflecting the efficient usage of components in biological self-assembly. These models are subject...
Line shapes in pump–probe spectroscopy of polaritons
Forming new hybrid quasiparticles by strong light–matter coupling is a promising tool for tailoring the photophysics and photochemistry of molecules. Thus, the ultrafast dynamics of polaritons formed...
Advanced Langevin thermostats: Properties, extensions to rheology, and a lean momentum-conserving approach
The Langevin equation accounts for unresolved bath degrees of freedom driving the system toward the bath temperature. Because of this, numerical solutions of the Langevin equation have a long history....
The effect of bond functions on intermolecular interactions for van der Waals dimers of neon, methane, and perfluoromethane
We present a comprehensive study of intermolecular interactions in van der Waals complexes including the dimers Ne2, (CH4)2, (CF4)2, CF4–CH4, CH4–Ne, and CF4–Ne, within the framework of second-order M...
Continuous-time multifarious systems. II. Non-reciprocal multifarious self-organization
In the context of self-assembly, where complex structures can be assembled from smaller units, it is desirable to devise strategies toward disassembly and reassembly processes that reuse the constitue...
The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning
We present a variant of the approximate second order coupled-cluster method (CC2) with a two-parameter size-consistent Brillouin–Wigner (BW-s) partitioning instead of a Møller–Plesset (MP) partitionin...
Vibrational recognition of local structures in hydrogen boride sheets
We present a comprehensive vibrational analysis of hydrogen boride sheets through first-principles calculations, focusing on a variety of local structural configurations, including surfaces, edges, an...