Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory
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journal
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January 2006 |
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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journal
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April 2013 |
The pressure-temperature phase and transformation diagram for carbon; updated through 1994
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journal
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January 1996 |
The ice layer in Uranus and Neptune—diamonds in the sky?
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journal
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July 1981 |
Spectroscopic characterization of carbon chains in nanostructured tetrahedral carbon films synthesized by femtosecond pulsed laser deposition
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April 2007 |
Direct synthesis of sp-bonded carbon chains on graphite surface by femtosecond laser irradiation
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September 2007 |
Phases formed during rapid quenching of liquid carbon
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journal
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May 2009 |
Chains of carbon atoms: A vision or a new nanomaterial?
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journal
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January 2015 |
Carbynes: Carriers of Primordial Noble Gases in Meteorites
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September 1980 |
Carbyne as a possible constituent of the interstellar dust
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September 1980 |
Mechanically Induced Metal–Insulator Transition in Carbyne
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July 2014 |
Calcium-Decorated Carbyne Networks as Hydrogen Storage Media
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journal
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July 2011 |
Carbyne from First Principles: Chain of C Atoms, a Nanorod or a Nanorope
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journal
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October 2013 |
Bending Effect of sp-Hybridized Carbon (Carbyne) Chains on Their Structures and Properties
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journal
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December 2010 |
Electrical Transport Measured in Atomic Carbon Chains
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July 2013 |
Strain-induced metal–semiconductor transition observed in atomic carbon chains
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March 2015 |
Direct Observation of the Mechanical Properties of Single-Walled Carbon Nanotubes and Their Junctions at the Atomic Level
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June 2003 |
Simulations of Aberration-Corrected High-Resolution Transmission Electron Microscope Images for Carbyne Chains
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September 2009 |
Stability of sp carbon (carbyne) chains
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journal
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September 2009 |
Deriving Carbon Atomic Chains from Graphene
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journal
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May 2009 |
From graphene constrictions to single carbon chains
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journal
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August 2009 |
New insights into the properties and interactions of carbon chains as revealed by HRTEM and DFT analysis
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journal
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January 2014 |
The C 60 Formation Puzzle “Solved”: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism
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August 2006 |
Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation
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April 2010 |
Carbon Coating Precedes SWCNT Nucleation on Silicon Nanoparticles: Insights from QM/MD Simulations
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February 2013 |
Synthesis of polyynes to model the sp-carbon allotrope carbyne
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September 2010 |
Direct observation of Pt-terminating carbyne on graphene
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journal
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December 2014 |
Ab initio simulation of the equation of state and kinetics of shocked water
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journal
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March 2009 |
Quantum mechanical corrections to simulated shock Hugoniot temperatures
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journal
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November 2009 |
Synthesis of glycine-containing complexes in impacts of comets on early Earth
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journal
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September 2010 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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journal
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September 1998 |
Density-functional tight-binding for beginners
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journal
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November 2009 |
The SIESTA method for ab initio order- N materials simulation
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journal
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March 2002 |
Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
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journal
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November 2011 |
Prebiotic Chemistry within a Simple Impacting Icy Mixture
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journal
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May 2013 |
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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journal
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July 2014 |
Nitrogen Oxides As a Chemistry Trap in Detonating Oxygen-Rich Materials
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journal
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April 2014 |
Graphene and nano-diamond synthesis in expansions of molten liquid carbon
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journal
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October 2014 |
Multi-center semi-empirical quantum models for carbon under extreme thermodynamic conditions
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journal
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February 2015 |
Prebiotic Hydrocarbon Synthesis in Impacting Reduced Astrophysical icy Mixtures
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journal
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April 2015 |
An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
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journal
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September 2005 |
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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journal
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March 2001 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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journal
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December 1992 |
Graphite under pressure: Equation of state and first-order Raman modes
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June 1989 |
Special points for Brillouin-zone integrations
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June 1976 |
Optimization by Simulated Annealing
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May 1983 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
Thermal Properties of the Inhomogeneous Electron Gas
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March 1965 |
Ab initiomolecular dynamics for liquid metals
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January 1993 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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May 1994 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Projector augmented-wave method
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Relationship between structure and conductivity in liquid carbon
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journal
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August 1995 |
DFT study and NBO analysis of the mutual interconversion of cumulene compounds
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January 2007 |
Structural aspects and conformation of linear carbon polytypes (carbynes)
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journal
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January 1984 |
Bond Length Alternation and Energy Band Gap of Polyyne
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July 2006 |
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review
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journal
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February 2015 |
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
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November 2010 |