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To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
We have simulated 10-residue polyalanine chain by multicanonical method to visualize the 3D topographic picture of the free energy landscape over the whole range of temperatures, hence to show the funnel along the folding pathway…
Spinodal metamaterials, with architectures inspired by natural phase-separation processes, have presented a significant alternative to periodic and symmetric morphologies when designing mechanical metamaterials with extreme performance.…
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived. Due to this separation, receptor…
Solvation free energy is an important design parameter in reaction kinetics and separation processes, making it a critical property to predict during process development. In previous research, directed message passing neural networks…
We show how to localize and quantify the functional evolutionary constraints on natural proteins. The method compares the perturbations caused by local sequence variants to the energetics of the protein folding process and to the…
We introduce a novel and powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of a coarse-grained non-Markovian dynamics in the space defined by a few collective…
The packing of elastic sheets is investigated in a quasi two-dimensional experimental setup: a sheet is pulled through a rigid hole acting as a container, so that its configuration is mostly prescribed by the cross-section of the sheet in…
The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding complexes often have high free energy barriers, which require…
Identifying materials hosting an excitonic insulator ground state has been one of the major pursuits in condensed matter physics in recent years. Promising candidates in transition metal chalcogenide compounds (TMC), including…
Solvent plays an important role in the relative motion of nanoscopic bodies, and the study of such phenomena can help elucidate the mechanism of hydrophobic assembly, as well as the influence of solvent-mediated effects on in vivo motion in…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The equilibrium free energy landscape of off-lattice model heteropolymers as a function of an internal coordinate, namely the end-to-end distance, is reconstructed from out-of-equilibrium steered molecular dynamics data. This task is…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
The construction of accurate interatomic potentials, and related fields of forces, from equilibrium conformational distributions of molecules is a crucial step in coarse-grained modeling. In this work we show that in order to develop…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Machine learning techniques including neural networks are popular tools for materials and chemical scientists with applications that may provide viable alternative methods in the analysis of structure and energetics of systems ranging from…
The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challenge is in characterizing the energy states of these large singlet fission molecular aggregates…
Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long faced a number of issues such as the…