Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Position-specific and clumped stable isotope studies: comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane
We combine path-integral Monte Carlo methods with high-quality potential energy surfaces
to compute equilibrium isotope effects in a variety of systems relevant to 'clumped'isotope …
to compute equilibrium isotope effects in a variety of systems relevant to 'clumped'isotope …
Experimental and theoretical determinations of hydrogen isotopic equilibrium in the system CH4H2H2O from 3 to 200° C
The stable isotopic composition of methane (CH 4) is commonly used to fingerprint natural
gas origins. Over the past 50 years, there have been numerous proposals that both …
gas origins. Over the past 50 years, there have been numerous proposals that both …
Path-integral molecular dynamics predictions of equilibrium H and O isotope fractionations between brucite and water
C Gao, Y Zhang, Q Liu, Y Yang, Y Liu - Geochimica et Cosmochimica Acta, 2023 - Elsevier
Precise prediction of hydrogen (H) isotope fractionations among different substances is a
long-standing challenge in isotope geochemistry, as it needs treatments beyond the …
long-standing challenge in isotope geochemistry, as it needs treatments beyond the …
[HTML][HTML] Equilibrium and kinetic isotope effects in heterogeneous catalysis: A density functional theory perspective
BWJ Chen - Catalysis Communications, 2023 - Elsevier
Isotopes are indispensable tools for elucidating catalytic reaction mechanisms. Yet,
computational isotopic studies in heterogeneous catalysis remain scarce, especially when …
computational isotopic studies in heterogeneous catalysis remain scarce, especially when …
Enhanced sampling path integral methods using neural network potential energy surfaces with application to diffusion in hydrogen hydrates
The high cost of ab initio molecular dynamics (AIMD) simulations to model complex physical
and chemical systems limits its ability to address many key questions. However, new …
and chemical systems limits its ability to address many key questions. However, new …
Direct path integral estimators for isotope fractionation ratios
Fractionation of isotopes among distinct molecules or phases is a quantum effect which is
often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and …
often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and …
Optical clumped isotope thermometry of carbon dioxide
I Prokhorov, T Kluge, C Janssen - Scientific reports, 2019 - nature.com
Simultaneous analysis of carbon dioxide isotopologues involved in the isotope exchange
between the doubly substituted 13C16O18O molecule and 12C16O2 has become an …
between the doubly substituted 13C16O18O molecule and 12C16O2 has become an …
Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics
The problem of computing free energy differences due to isotopic substitution in chemical
systems is discussed. The shift in the equilibrium properties of a system upon isotopic …
systems is discussed. The shift in the equilibrium properties of a system upon isotopic …
Helium isotope enrichment by resonant tunneling through nanoporous graphene bilayers
Graphene is impermeable to gases, but introducing subnanometer pores can allow for
selective gas separation. Because graphene is only one atom thick, tunneling can play an …
selective gas separation. Because graphene is only one atom thick, tunneling can play an …