Nitrogen isotope fractionations among gaseous and aqueous NH4+, NH3, N2, and metal-ammine complexes: Theoretical calculations and applications

Nitrogen Isotope Fractionation from Ammonia Gas to Ammonium in Particulate Ammonium Chloride

(2019) Hiroto Kawashima et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2018) Caihong Gao et al.   CHEMICAL GEOLOGY

Experimental investigation of nitrogen isotopic effects associated with ammonia degassing at 0–70 °C

(2018) Yuying Deng et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

The theory of equilibrium isotope fractionations for gaseous molecules under super-cold conditions

(2018) Yining Zhang et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Theoretical Phase Resolved Ammonia–Ammonium Nitrogen Equilibrium Isotope Exchange Fractionations: Applications for Tracking Atmospheric Ammonia Gas-to-Particle Conversion

(2018) Wendell W. Walters et al.   ACS Earth and Space Chemistry

Equilibrium Fractionation of Non-traditional Isotopes: a Molecular Modeling Perspective

(2017) Marc Blanchard et al.   Reviews in Mineralogy & Geochemistry

Pathways for nitrogen cycling in Earth’s crust and upper mantle: A review and new results for microporous beryl and cordierite

(2016) Gray E. Bebout et al.   AMERICAN MINERALOGIST

Mass Fractionation Laws, Mass-Independent Effects, and Isotopic Anomalies

(2016) Nicolas Dauphas et al.   Annual Review of Earth and Planetary Sciences

Theoretical estimates of equilibrium sulfur isotope effects in aqueous sulfur systems: Highlighting the role of isomers in the sulfite and sulfoxylate systems

(2016) D.L. Eldridge et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Fluid-induced breakdown of white mica controls nitrogen transfer during fluid–rock interaction in subduction zones

(2016) Ralf Halama et al.   INTERNATIONAL GEOLOGY REVIEW

High-temperature equilibrium isotope fractionation of non-traditional stable isotopes: Experiments, theory, and applications

(2015) Edward D. Young et al.   CHEMICAL GEOLOGY

A nitrogen isotope fractionation factor between diamond and its parental fluid derived from detailed SIMS analysis of a gem diamond and theoretical calculations

(2015) D.C. Petts et al.   CHEMICAL GEOLOGY

Anomalous orbital admixture in ammine complexes

(2015) Tao Zeng et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Anomalous nitrogen isotopes in ultrahigh-pressure metamorphic rocks from the Sulu orogenic belt: Effect of abiotic nitrogen reduction during fluid–rock interaction

(2014) Long Li et al.   EARTH AND PLANETARY SCIENCE LETTERS

Molecular-level mechanisms of quartz dissolution under neutral and alkaline conditions in the presence of electrolytes

(2014) SITING ZHANG et al.   GEOCHEMICAL JOURNAL

Nitrogen speciation in mantle and crustal fluids

(2014) Yuan Li et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Nitrogen speciation in upper mantle fluids and the origin of Earth's nitrogen-rich atmosphere

(2014) Sami Mikhail et al.   Nature Geoscience

Nitrogen in the Silicate Earth: Speciation and Isotopic Behavior during Mineral-Fluid Interactions

(2013) V. Busigny et al.   Elements

Ammonium stability and nitrogen isotope fractionations for –NH3(aq)–NH3(gas) systems at 20–70°C and pH of 2–13: Applications to habitability and nitrogen cycling in low-temperature hydrothermal systems

(2012) Long Li et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Nitrogen recycling in subducted mantle rocks and implications for the global nitrogen cycle

(2012) Ralf Halama et al.   INTERNATIONAL JOURNAL OF EARTH SCIENCES

Bond energies (Pt-NH3, Pt-Cl) and proton affinity of cisplatin: A density functional theory approach

(2012) M. Juhász et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Equilibrium Se isotope fractionation parameters: A first-principles study

(2011) Xuefang Li et al.   EARTH AND PLANETARY SCIENCE LETTERS

Ammonium in thermal waters of Yellowstone National Park: Processes affecting speciation and isotope fractionation

(2011) JoAnn M. Holloway et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Nitrogen isotopes in ophiolitic metagabbros: A re-evaluation of modern nitrogen fluxes in subduction zones and implication for the early Earth atmosphere

(2011) Vincent Busigny et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Theoretical estimation of the equilibrium distribution of clumped isotopes in nature

(2011) Xiaobin Cao et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

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

Cobalt recovery from mixed Co–Mn hydroxide precipitates by ammonia–ammonium carbonate leaching

(2010) A. Katsiapi et al.   MINERALS ENGINEERING

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The stability of [Zn(NH3)4]2+ in water: A quantum mechanical/molecular mechanical molecular dynamics study

(2010) M. Qaiser Fatmi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetic nitrogen isotope fractionation associated with thermal decomposition of NH3: Experimental results and potential applications to trace the origin of N2 in natural gas and hydrothermal systems

(2009) Long Li et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Nitrogen recycling in subducted oceanic lithosphere: The record in high- and ultrahigh-pressure metabasaltic rocks

(2009) Ralf Halama et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

(2009) François P. Rotzinger   Journal of Chemical Theory and Computation

Low-spin complexes of Ni2+ with six NH3 and H2O ligands: A DFT–RX3LYP study

(2009) Pradeep R. Varadwaj et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

(2009) David Casanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Borehole observations of fluid flow from South Chamorro Seamount, an active serpentinite mud volcano in the Mariana forearc

(2008) C WHEAT et al.   EARTH AND PLANETARY SCIENCE LETTERS

Modeling the effects of bond environment on equilibrium iron isotope fractionation in ferric aquo-chloro complexes

(2008) Pamela S. Hill et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Nitrogen geochemistry as a tracer of fluid flow in a hydrothermal vent complex in the Karoo Basin, South Africa

(2008) Henrik Svensen et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

DFT-UX3LYP Studies on the Coordination Chemistry of Ni2+. Part 1: Six Coordinate [Ni(NH3)n(H2O)6−n]2+Complexes

(2008) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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