Improved volume variable cluster model method for crystal-lattice optimization: effect on isotope fractionation factor

Metal isotope complexation with environmentally relevant surfaces: Opening the isotope fractionation black box

(2021) Michael Komárek et al.   CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY

Competition of equilibrium and kinetic silicon isotope fractionation during silica precipitation from acidic to alkaline pH solutions in geothermal systems

(2021) Wei Wang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Escape and evolution of Titan’s N2 atmosphere constrained by 14N/15N isotope ratios

(2020) N V Erkaev et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Equilibrium barium isotope fractionation between minerals and aqueous solution from first-principles calculations

(2020) Wenzhong Wang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Cadmium isotope fractionation during Cd-calcite coprecipitation: Insight from batch experiment

(2020) Xianjun Xie et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Manganese speciation in Mn-rich CaCO3: a density functional theory study

(2019) Sang-Bo Son et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Stable Isotopes in Greenhouse Gases from Soil: A Review of Theory and Application

(2019) Xiao-cong Zhu et al.   Atmosphere

Surfactant-modified magnetic CaFe-layered double hydroxide for improving enzymatic saccharification and ethanol production of Artemisia ordosica

(2019) Yulin Xiang et al.   RENEWABLE ENERGY

Rapid removal of toxic metals Cu2+ and Pb2+ by amino trimethylene phosphonic acid intercalated layered double hydroxide: A combined experimental and DFT study

(2019) Sidi Zhu et al.   CHEMICAL ENGINEERING JOURNAL

Cadmium isotopic evidence for the evolution of marine primary productivity and the biological extinction event during the Permian-Triassic crisis from the Meishan section, South China

(2018) Yuxu Zhang et al.   CHEMICAL GEOLOGY

Equilibrium isotopic fractionation between aqueous Zn and minerals from first-principles calculations

(2018) Manoj Ducher et al.   CHEMICAL GEOLOGY

Theoretical calculation of equilibrium Mg isotope fractionations between minerals and aqueous solutions

(2018) Caihong Gao et al.   CHEMICAL GEOLOGY

Zinc Isotope Fractionation during Sorption onto Al Oxide: Atomic Level Understanding from EXAFS

(2018) Wenxian Gou et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Competitive sorption of Ni and Zn at the aluminum oxide/water interface: an XAFS study

(2018) Wenxian Gou et al.   GEOCHEMICAL TRANSACTIONS

Rapid enhancement of chemical weathering recorded by extremely light seawater lithium isotopes at the Permian–Triassic boundary

(2018) He Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assembling biochar with various layered double hydroxides for enhancement of phosphorus recovery

(2018) Fan Yang et al.   JOURNAL OF HAZARDOUS MATERIALS

Experimental calibration of silicon and oxygen isotope fractionations between quartz and water at 250 °C by in situ microanalysis of experimental products and application to zoned low δ 30 Si quartz overgrowths

(2016) Anthony D. Pollington et al.   CHEMICAL GEOLOGY

Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations

(2016) Manoj Ducher et al.   CHEMICAL GEOLOGY

A calibration of the triple oxygen isotope fractionation in the SiO 2 –H 2 O system and applications to natural samples

(2016) Z.D. Sharp et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Genesis of the stratiform Zhenzigou Pb Zn deposit in the North China Craton: Rb Sr and C O S Pb isotope constraints

(2016) Yu-Bo Ma et al.   ORE GEOLOGY REVIEWS

Fractionation of silicon isotopes in liquids: The importance of configurational disorder

(2015) Romain Dupuis et al.   CHEMICAL GEOLOGY

First-principles investigation of vanadium isotope fractionation in solution and during adsorption

(2015) Fei Wu et al.   EARTH AND PLANETARY SCIENCE LETTERS

A theoretical model of isotopic fractionation by thermal diffusion and its implementation on silicate melts

(2015) Xuefang Li et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Silicon isotope fractionation during silica precipitation from hot-spring waters: Evidence from the Geysir geothermal field, Iceland

(2015) Sonja Geilert et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Computational investigation of the influence of tetrahedral oxoanions (sulphate, selenate and chromate) on the stability of calcium carbonate polymorphs

(2015) M. E. Arroyo-de Dompablo et al.   RSC Advances

First-Principles Study of Structure, Vibrational, and Elastic Properties of Stoichiometric and Calcium-Deficient Hydroxyapatite

(2014) Soumya S. Bhat et al.   CRYSTAL GROWTH & DESIGN

Density functional theory estimation of isotope fractionation of Fe, Ni, Cu, and Zn among species relevant to geochemical and biological environments

(2014) Toshiyuki Fujii et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Surface Heterogeneity of SiO2 Polymorphs: An XPS Investigation of α-Quartz and α-Cristobalite

(2014) Cuihua Tang et al.   Journal of Physical Chemistry C

Riverine silicon isotope variations in glaciated basaltic terrains: Implications for the Si delivery to the ocean over glacial–interglacial intervals

(2013) S. Opfergelt et al.   EARTH AND PLANETARY SCIENCE LETTERS

Sr–Nd–Pb isotope systematics of magnetite: Implications for the genesis of Makeng Fe deposit, southern China

(2013) Zhenjie Zhang et al.   ORE GEOLOGY REVIEWS

Isotopic fractionation of cadmium into calcite

(2011) Tristan J. Horner et al.   EARTH AND PLANETARY SCIENCE LETTERS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Paleoclimate reconstruction using carbonate clumped isotope thermometry

(2011) John M. Eiler   QUATERNARY SCIENCE REVIEWS

On the proper use of the Bigeleisen–Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants

(2010) Qi Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals

(2010) James R. Rustad et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Structural Model Proposition and Thermodynamic and Vibrational Analysis of Hydrotalcite-Like Compounds by DFT Calculations

(2010) Deyse G. Costa et al.   Journal of Physical Chemistry C

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

(2009) Shun-Li Shang et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical prediction for several important equilibrium Ge isotope fractionation factors and geological implications

(2009) Xuefang Li et al.   EARTH AND PLANETARY SCIENCE LETTERS

Evolution of the Yunkai Terrane, South China: Evidence from SHRIMP zircon U–Pb dating, geochemistry and Nd isotope

(2009) Yusheng Wan et al.   JOURNAL OF ASIAN EARTH SCIENCES

McVol - A program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm

(2009) Mirco S. Till et al.   JOURNAL OF MOLECULAR MODELING

Prediction of Iron-Isotope Fractionation Between Hematite (α-Fe2O3) and Ferric and Ferrous Iron in Aqueous Solution from Density Functional Theory

(2009) James R. Rustad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Iron isotope fractionation in the Earth’s lower mantle

(2009) James R. Rustad et al.   Nature Geoscience

Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study

(2008) Merlin Méheut et al.   CHEMICAL GEOLOGY

Quantum-Chemical Calculations of Carbon-Isotope Fractionation in CO2(g), Aqueous Carbonate Species, and Carbonate Minerals

(2008) James R. Rustad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Surface Vibrational Modes ofα-Quartz(0001) Probed by Sum-Frequency Spectroscopy

(2008) Wei-Tao Liu et al.   PHYSICAL REVIEW LETTERS