Publications by Venkat Kapil | EPFL Graph Search

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Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima in the potential ...

Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules ...

With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

The separation of hydrogen isotopes for applications such as nuclear fusion is a major challenge. Current technologies are energy intensive and inefficient. Nanoporous materials have the potential to separate hydrogen isotopes by kinetic quantum sieving, b ...

Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and zero-point energy fluctuations. While these effects can easily be estimated wit ...

The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of electronic structure theory to achieve predictive accuracy. The lack of a classical ...

Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles. Hence, a fundam ...

The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

Venkat Kapil

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A complete description of thermodynamic stabilities of molecular crystals

Nuclear Quantum Effects: Fast and Accurate

Importance of Nuclear Quantum Effects for NMR Crystallography

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

i-PI 2.0: A universal force engine for advanced molecular simulations

Uncertainty estimation for molecular dynamics and sampling

Barely porous organic cages for hydrogen isotope separation

Assessment of Approximate Methods for Anharmonic Free Energies

Simulating the ghost: quantum dynamics of the solvated electron

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

High order path integrals made easy

Anisotropy of the Proton Momentum Distribution in Water

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation