The journal of physical chemistry letters
Dec 13, 2021
Using supervised and unsupervised machine learning (ML) on features generated from nonadiabatic (NA) molecular dynamics (MD) trajectories under the classical path approximation, we demonstrate that mutual information with the NA Hamiltonian can be us...
The journal of physical chemistry letters
Nov 9, 2021
No anti-cocaine addiction drugs have been approved by the Food and Drug Administration despite decades of effort. The main challenge is the intricate molecular mechanisms of cocaine addiction, involving synergistic interactions among proteins upstrea...
The journal of physical chemistry letters
Nov 5, 2021
The dynamics of neurons consist of oscillating patterns of a membrane potential that underpin the operation of biological intelligence. The FitzHugh-Nagumo (FHN) model for neuron excitability generates rich dynamical regimes with a simpler mathematic...
The journal of physical chemistry letters
Oct 27, 2021
The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators of the time-dependent Schrödinger equation to simulate the quantum dynamics of systems with t...
The journal of physical chemistry letters
Oct 21, 2021
Diabatization of one-electron states in flexible molecular aggregates is a great challenge due to the presence of surface crossings between molecular orbital (MO) levels and the complex interaction between MOs of neighboring molecules. In this work, ...
The journal of physical chemistry letters
Sep 24, 2021
Density functional theory-based high-throughput materials and drug discovery has achieved tremendous success in recent decades, but its power on organic semiconducting molecules suffered catastrophically from the self-interaction error until the none...
The journal of physical chemistry letters
Sep 23, 2021
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential. The converg...
The journal of physical chemistry letters
Aug 16, 2021
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accurate correlated wave function (CW) methods scale poorly with system size, so this poses a great challenge to the develo...
The journal of physical chemistry letters
Jul 7, 2021
We report structural and dynamical properties of liquid water described by the random phase approximation (RPA) correlation together with the exact exchange energy (EXX) within density functional theory. By utilizing thermostated ring polymer molecul...
The journal of physical chemistry letters
Jun 22, 2021
The determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine lear...