The Global Carbon Cycle: A Test of Our Knowledge of Earth as a System
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October 2000 |
Limiting Atmospheric CO 2
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August 2000 |
Transformation of Carbon Dioxide
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June 2007 |
Progress in carbon dioxide separation and capture: A review
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January 2008 |
Generation, Capture, and Utilization of Industrial Carbon Dioxide
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January 2010 |
Carbon Dioxide Capture: Prospects for New Materials
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July 2010 |
Hydrogen-storage materials for mobile applications
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November 2001 |
Not So Simple
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August 2004 |
Hydrogen-fuelled vehicles
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August 2009 |
Hydrogen-Release Mechanisms in Lithium Amidoboranes
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May 2009 |
Rules and trends of metal cation driven hydride-transfer mechanisms in metal amidoboranes
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January 2010 |
Amine Scrubbing for CO2 Capture
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September 2009 |
Carbon Dioxide Postcombustion Capture: A Novel Screening Study of the Carbon Dioxide Absorption Performance of 76 Amines
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August 2009 |
Amine–Oxide Hybrid Materials for CO 2 Capture from Ambient Air
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September 2015 |
Mechanism of the Hydration of Carbon Dioxide: Direct Participation of H 2 O versus Microsolvation
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October 2008 |
Real-Time Observation of Carbonic Acid Formation in Aqueous Solution
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November 2009 |
On the Surprising Kinetic Stability of Carbonic Acid (H2CO3)
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March 2000 |
CO2 absorption by aqueous NH3 solutions: speciation of ammonium carbamate, bicarbonate and carbonate by a 13C NMR study
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January 2006 |
In Situ Nuclear Magnetic Resonance Mechanistic Studies of Carbon Dioxide Reactions with Liquid Amines in Aqueous Systems: New Insights on Carbon Capture Reaction Pathways
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July 2015 |
CO 2 Reaction Mechanisms with Hindered Alkanolamines: Control and Promotion of Reaction Pathways
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February 2016 |
CO 2 Absorption in Aqueous Solutions of Alkanolamines: Mechanistic Insight from Quantum Chemical Calculations
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February 2007 |
Mechanistic Insights into the Bazarov Synthesis of Urea from NH 3 and CO 2 Using Electronic Structure Calculation Methods
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September 2005 |
Kinetics and Mechanism of the Reversible Dissociation of Ammonium Carbamate: Involvement of Carbamic Acid
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May 1998 |
Computer simulation of interactions in the NH3-CO2-H2O system
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January 2013 |
CO2 capture in aqueous ammonia solutions: a computational chemistry perspective
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January 2012 |
CO 2 Capturing Mechanism in Aqueous Ammonia: NH 3 -Driven Decomposition−Recombination Pathway
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March 2011 |
Interactions and Reactions of Sulfur Trioxide, Water, and Ammonia: An ab Initio and Density Functional Theory Study
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March 2001 |
Structure and Stability of Sulfur Trioxide−Ammonia Clusters with Water: Implications on Atmospheric Nucleation and Condensation
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June 2003 |
Nucleation and Growth of Nanoparticles in the Atmosphere
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November 2011 |
Ternary nucleation of H 2 SO 4 , NH 3 , and H 2 O in the atmosphere
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November 1999 |
Structure of the Sulfuric Acid−Ammonia System and the Effect of Water Molecules in the Gas Phase
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August 1999 |
Mechanism of the Gaseous Hydrolysis Reaction of SO 2 : Effects of NH 3 versus H 2 O
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December 2014 |
Infrared Study of CO 2 Sorption over “Molecular Basket” Sorbent Consisting of Polyethylenimine-Modified Mesoporous Molecular Sieve
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April 2009 |
Study of Carbon Dioxide Adsorption on Mesoporous Aminopropylsilane-Functionalized Silica and Titania Combining Microcalorimetry and in Situ Infrared Spectroscopy
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December 2009 |
Adsorption and Activation of CO2 by Amine-Modified Nanoporous Materials Studied by Solid-State NMR and 13CO2 Adsorption
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March 2011 |
FTIR Study of CO2 Adsorption on Amine-Grafted SBA-15: Elucidation of Adsorbed Species
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May 2011 |
Mechanisms and Kinetics for Sorption of CO 2 on Bicontinuous Mesoporous Silica Modified with n -Propylamine
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September 2011 |
In Situ ATR and DRIFTS Studies of the Nature of Adsorbed CO 2 on Tetraethylenepentamine Films
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August 2014 |
Elucidation of Surface Species through in Situ FTIR Spectroscopy of Carbon Dioxide Adsorption on Amine-Grafted SBA-15
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August 2016 |
15 N Solid State NMR Spectroscopic Study of Surface Amine Groups for Carbon Capture: 3-Aminopropylsilyl Grafted to SBA-15 Mesoporous Silica
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January 2018 |
Effect of Amine Surface Coverage on the Co-Adsorption of CO 2 and Water: Spectral Deconvolution of Adsorbed Species
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November 2014 |
Characterization of a Mixture of CO 2 Adsorption Products in Hyperbranched Aminosilica Adsorbents by 13 C Solid-State NMR
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October 2015 |
Mechanism and Kinetics of CO 2 Adsorption on Surface Bonded Amines
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February 2015 |
The “Missing” Bicarbonate in CO 2 Chemisorption Reactions on Solid Amine Sorbents
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June 2018 |
CO 2 Deactivation of Supported Amines: Does the Nature of Amine Matter?
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February 2012 |
CO 2 -Induced Degradation of Amine-Containing Adsorbents: Reaction Products and Pathways
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August 2012 |
Thermal stability of polyethylenimine based carbon dioxide adsorbents and its influence on selection of regeneration strategies
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December 2008 |
Thermal, Oxidative and CO 2 Induced Degradation of Primary Amines Used for CO 2 Capture: Effect of Alkyl Linker on Stability
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May 2014 |
Note on an Approximation Treatment for Many-Electron Systems
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October 1934 |
Theoretical models incorporating electron correlation
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January 1976 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992 |
Hydrogen Bond Energy of the Water Dimer
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January 1996 |
Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SO x with H 2 O and H 2 S
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October 2019 |
Gaussian-3 theory using reduced Mo/ller-Plesset order
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March 1999 |
Gas-phase acidities of aspartic acid, glutamic acid, and their amino acid amides
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September 2007 |
Fundamental Thermochemical Properties of Amino Acids: Gas-Phase and Aqueous Acidities and Gas-Phase Heats of Formation
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February 2012 |
Gas-Phase Deprotonation of the Peptide Backbone for Tripeptides and Their Methyl Esters with Hydrogen and Methyl Side Chains
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December 2012 |
An Experimental and Computational Investigation into the Gas-Phase Acidities of Tyrosine and Phenylalanine: Three Structures for Deprotonated Tyrosine
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October 2014 |
Gas-Phase Acidities of Phosphorylated Amino Acids
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November 2015 |
An Experimental and Computational Study of the Gas-Phase Acidities of the Common Amino Acid Amides
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July 2015 |
Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides
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January 2019 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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January 2012 |
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
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April 2012 |
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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February 1982 |
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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June 1993 |
Coupled-cluster theory in quantum chemistry
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February 2007 |
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
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May 1994 |
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited †
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November 2004 |
Thermochemistry
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June 2019 |
Theoretical Study of the Heats of Formation of Small Silicon-Containing Compounds
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August 1999 |
Heats of Formation of Beryllium, Boron, Aluminum, and Silicon Re-examined by Means of W4 Theory
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July 2007 |
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
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January 1997 |
Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution
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July 2006 |
Molpro: a general-purpose quantum chemistry program package: Molpro
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July 2011 |
THE HEATS OF FORMATION OF SOME UNSTABLE GASEOUS HYDRIDES 1
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May 1961 |
1-Aminopropane, 2-aminopropane, and 2-methyl-2-aminopropane: vibrational assignments, conformational analyses, and chemical thermodynamic properties
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November 1971 |
Enthalpies of combustion and formation of propylamine, isopropylamine, and tert-butylamine
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October 1967 |
Thermodynamic properties of Si(OH) 4 (g) based on combined experimental and quantum chemistry data
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July 2018 |
Thermodynamique de composes azotes III. Etude Thermochimique de la glycine et de la l-α-alanine
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September 1977 |
Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations
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December 2001 |
Comment on “Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H 3 O + ”
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December 2005 |
Ab Initio Prediction of the Gas- and Solution-Phase Acidities of Strong Brønsted Acids: The Calculation of p K a Values Less Than −10
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November 2006 |
Thermochemical Properties of H x NO Molecules and Ions from ab Initio Electronic Structure Theory
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January 2006 |
Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules
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October 2004 |
Theoretical Calculation of p K a Using the Cluster−Continuum Model
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August 2002 |
Hydrolysis of esters of oxy acids: p K a values for strong acids; Brønsted relationship for attack of water at methyl; free energies of hydrolysis of esters of oxy acids; and a linear relationship between free energy of hydrolysis and p K a holding over a range of 20 p K units
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September 1978 |
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
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May 1998 |
Gas-phase proton transfer. Breakthrough for solution chemistry
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December 1973 |
Mechanism of a Chemical Classic: Quantum Chemical Investigation of the Autocatalyzed Reaction of the Serendipitous Wöhler Synthesis of Urea
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February 2003 |
Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study
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December 2010 |
Ab initio study of decomposition of carbamic acid and its thio and sila derivatives
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September 1995 |
Reactions involving CO2, H2O, and NH3: The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid
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June 1986 |
Reaction pathway and free energy barrier for urea elimination in aqueous solution
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April 2015 |
Reaction pathways and free energy profiles for spontaneous hydrolysis of urea and tetramethylurea: unexpected substituent effects
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January 2013 |
Experimental and Theoretical Evidence for a Concerted Catalysis by Water Clusters in the Hydrolysis of Isocyanates
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September 1998 |
Hydrolysis of N -Sulfinylamines and Isocyanates: A Computational Comparison
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October 2007 |
Theoretical study of the gas-phase reaction of hydrogen isocyanate with water
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April 1985 |
Gaussian-3 theory using density functional geometries and zero-point energies
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April 1999 |