Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00771
Abstract: Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding… read more here.
Keywords: ti3c2 mxenes; nuclear quantum; transport; confinement ti3c2 ... See more keywords
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01233
Abstract: We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP, exploits two… read more here.
Keywords: quantum; molecular dynamics; machine learning; learning potentials ... See more keywords
Finite-Temperature Double Proton Transfer in Formic Acid Dimer via Constrained Nuclear-Electronic Orbital Molecular Dynamics: Lower Barriers and Enhanced Rates from Nuclear Quantum Delocalization.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00532
Abstract: Proton transfer plays a crucial role in various chemical and biological processes, yet accurately and efficiently describing such reactions remains challenging due to nuclear quantum effects (NQEs). In this work, we employ constrained nuclear-electronic orbital… read more here.
Keywords: proton transfer; proton; constrained nuclear; molecular dynamics ... See more keywords
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI).
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00881
Abstract: 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, liquids, and solids, however… read more here.
Keywords: order; nuclear quantum; quantum effects; high order ... See more keywords
Nuclear Quantum Effects on the Charge-Density Wave Transition in NbX2 (X = S, Se).
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.1c04015
Abstract: Understanding the origin of charge-density wave (CDW) instability is important for manipulating novel collective electronic states. Many layered transition metal dichalcogenides (TMDs) share similarity in the structural and electronic instability, giving rise to diverse CDW… read more here.
Keywords: nuclear quantum; cdw; density wave; charge density ... See more keywords
Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c10885
Abstract: Many efforts have been recently devoted to the design and investigation of multicomponent pharmaceutical solids, such as salts and cocrystals. The experimental distinction between these solid forms is often challenging. Here, we show that the… read more here.
Keywords: hydrogen bonds; short hydrogen; hydrogen; cocrystals short ... See more keywords
Nuclear Quantum Effects in Quantum Mechanical/Molecular Mechanical Free Energy Simulations of Ribonucleotide Reductase.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.4c13955
Abstract: The enzyme ribonucleotide reductase plays a critical role in DNA synthesis and repair. Its mechanism requires long-range radical transfer through a series of proton-coupled electron transfer (PCET) steps. Nuclear quantum effects such as zero-point energy,… read more here.
Keywords: ribonucleotide reductase; quantum effects; nuclear quantum; free energy ... See more keywords
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b12471
Abstract: We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule, a complex paradigmatic system in which the making and breaking of H-bonds in a highly anharmonic potential energy surface require a quantum mechanical… read more here.
Keywords: nuclear quantum; hydrogen; porphycene; double hydrogen ... See more keywords
Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-58871-7
Abstract: Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum nature of transferring… read more here.
Keywords: canonical constant; constant potential; nuclear quantum; grand canonical ... See more keywords
Nuclear quantum effects in molecular liquids across chemical space
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-60850-x
Abstract: Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more… read more here.
Keywords: chemical space; liquids across; across chemical; nuclear quantum ... See more keywords
Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems
Sign Up to like & getrecommendations! Published in 2024 at "Chemical Science"
DOI: 10.1039/d4sc06383j
Abstract: In this perspective we deal with the challenge of investigating nuclear quantum effects in solvated and condensed phase molecular systems in a computationally affordable way. To this end, semiclassical methods are promising theoretical approaches, as… read more here.
Keywords: solvated condensed; phase molecular; condensed phase; effects solvated ... See more keywords