Melting of ice under pressure
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September 2008 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Peptide nucleic acids rather than RNA may have been the first genetic molecule
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April 2000 |
Split shock waves from molecular dynamics
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November 1991 |
Endogenous production, exogenous delivery and impact-shock synthesis of organic molecules: an inventory for the origins of life
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January 1992 |
“Comet-tail” ejecta streaks: A predicted cratering landform unique to Titan
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April 2004 |
Glycine oligomerization up to triglycine by shock experiments simulating comet impacts
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January 2014 |
Projector augmented-wave method
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December 1994 |
Chelyabinsk superbolide explosion in the Earth’s atmosphere: A common phenomenon or unique coincidence?
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July 2013 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Density-functional tight-binding for beginners
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November 2009 |
Mechanochemical formation of heterogeneous diamond structures during rapid uniaxial compression in graphite
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May 2018 |
Enols of Amides. The Effect of Fluorine Substituents in the Ester Groups of Dicarboalkoxyanilidomethanes on the Enol/Amide and E-Enol/Z-Enol Ratios. A Multinuclei NMR Study1
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November 2001 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
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November 2011 |
Non-Racemic Amino acid Production by Ultraviolet Irradiation of Achiral Interstellar ice Analogs with Circularly Polarized Light
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January 2011 |
A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions
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July 2014 |
Prebiotic Chemistry within a Simple Impacting Icy Mixture
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May 2013 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Ab initio simulation of the equation of state and kinetics of shocked water
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March 2009 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Shock synthesis of amino acids from impacting cometary and icy planet surface analogues
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September 2013 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model
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March 2018 |
Complexity in structure-directed prebiotic chemistry. Reaction bifurcation from a β-diketone in tetrapyrrole formation
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January 2016 |
The formation of Polycyclic Aromatic Hydrocarbons in evolved circumstellar environments
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January 2011 |
Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions
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February 2015 |
Biomolecule formation by oceanic impacts on early Earth
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December 2008 |
A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules
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January 2000 |
The Astrobiology of Nucleobases
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July 2003 |
Graphene and nano-diamond synthesis in expansions of molten liquid carbon
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October 2014 |
Nitrogen-Rich Heterocycles as Reactivity Retardants in Shocked Insensitive Explosives
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April 2009 |
Cometary glycine detected in samples returned by Stardust
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September 2009 |
Gas Phase Synthesis of (Iso)Quinoline and its role in the Formation of Nucleobases in the Interstellar Medium
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April 2015 |
Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations
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January 2001 |
Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data
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March 2005 |
Prebiotic chemicals—amino acid and phosphorus—in the coma of comet 67P/Churyumov-Gerasimenko
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May 2016 |
Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions
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September 2015 |
Carbyne Fiber Synthesis within Evaporating Metallic Liquid Carbon
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July 2015 |
A unified formulation of the constant temperature molecular dynamics methods
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July 1984 |
Solubility of α-amino acids in water under high pressure: glycine, l-alanine, l-valine, l-leucine, and l-isoleucine
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August 2002 |
Prebiotic Hydrocarbon Synthesis in Impacting Reduced Astrophysical icy Mixtures
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April 2015 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials
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April 2014 |
Chemical Degradation Pathways in Siloxane Polymers Following Phenyl Excitations
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November 2018 |
Development of a Multicenter Density Functional Tight Binding Model for Plutonium Surface Hydriding
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March 2018 |
Hydrocode simulation of the Chicxulub impact event and the production of climatically active gases
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November 1998 |
Amino acid survival in large cometary impacts
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November 1999 |
Characterization of aromaticity in analogues of titan's atmospheric aerosols with two-step laser desorption ionization mass spectrometry
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October 2016 |
Measurement of Shock Wave Rise Times in Metal Thin Films
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October 2000 |
The production of HCN dimer and more complex oligomers in dense interstellar clouds
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April 2001 |
Synthesis of glycine-containing complexes in impacts of comets on early Earth
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September 2010 |
On the formation of nitrogen-substituted polycyclic aromatic hydrocarbons (NPAHs) in circumstellar and interstellar environments
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January 2017 |
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios
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November 2015 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation
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June 2009 |
Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene
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February 2015 |
Theoretical Investigation into Competing Unimolecular Reactions Encountered in the Pyrolysis of Acetamide
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December 2011 |
Uracil in carbonaceous meteorites
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December 1979 |
Simplified LCAO Method for the Periodic Potential Problem
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June 1954 |
Extended Born-Oppenheimer Molecular Dynamics
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March 2008 |
Microscopic View of Structural Phase Transitions Induced by Shock Waves
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May 2002 |
Cometary Impact and Amino Acid Survival − Chemical Kinetics and Thermochemistry †
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June 2006 |
Peptide synthesis triggered by comet impacts: A possible method for peptide delivery to the early Earth and icy satellites
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September 2015 |
Inhomogeneous Electron Gas
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November 1964 |
Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures
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April 2013 |
Time-Reversible Born-Oppenheimer Molecular Dynamics
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September 2006 |
A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows
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May 2006 |
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
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May 1995 |
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method
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July 2011 |
Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Peptide Bond Formation and Peptide Hydrolysis
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September 2009 |
Canonical dynamics: Equilibrium phase-space distributions
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March 1985 |
The First Century of Ketenes (1905-2005): The Birth of a Versatile Family of Reactive Intermediates
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September 2005 |
Nitrogen-heterocyclic compounds in meteorites: significance and mechanisms of formation
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April 1981 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
Quantum mechanical corrections to simulated shock Hugoniot temperatures
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November 2009 |
Thermal Properties of the Inhomogeneous Electron Gas
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March 1965 |
The peptide-catalyzed stereospecific synthesis of tetroses: A possible model for prebiotic molecular evolution
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August 2006 |
Experimentally Tracing the Key Steps in the Origin of Life: The Aromatic World
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June 2006 |
LOW TEMPERATURE FORMATION OF NITROGEN-SUBSTITUTED POLYCYCLIC AROMATIC HYDROCARBONS (PANHs)—BARRIERLESS ROUTES TO DIHYDRO(iso)QUINOLINES
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December 2015 |
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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March 2001 |
ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon
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November 2017 |
On the Formation of Dipeptides in Interstellar Model ices
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February 2013 |
Possible Origin for Porphin Derivatives in Prebiotic Chemistry – a Computational Study
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August 2005 |
Nonlinear-response theory for steady planar Couette flow
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September 1984 |
VMD: Visual molecular dynamics
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February 1996 |
Inhomogeneous Electron Gas
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March 1973 |