A generalized force-modified potential energy surface for mechanochemical simulations

Finding mechanochemical pathways and barriers without transition state search

(2015) Stanislav M. Avdoshenko et al.   JOURNAL OF CHEMICAL PHYSICS

A generalized force-modified potential energy surface for mechanochemical simulations

(2015) Gopinath Subramanian et al.   JOURNAL OF CHEMICAL PHYSICS

Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes

(2015) Nikolai A. Zarkevich et al.   JOURNAL OF CHEMICAL PHYSICS

Inducing and quantifying forbidden reactivity with single-molecule polymer mechanochemistry

(2015) Junpeng Wang et al.   Nature Chemistry

Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

(2015) Anuj Goyal et al.   PHYSICAL REVIEW B

Theoretical analysis of the rotational barrier in ethane: cause and consequences

(2015) Marija Baranac-Stojanović   STRUCTURAL CHEMISTRY

Accurate rotational barrier calculations with diffusion quantum Monte Carlo

(2014) Sebastian Klahm et al.   CHEMICAL PHYSICS LETTERS

Rotational defects in cyclotrimethylene trinitramine (RDX) crystals

(2014) A. Pal et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the topography of the stress-modified energy landscapes of mechanosensitive molecules

(2014) Sai Sriharsha M. Konda et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion of Si impurities in Ni under stress: A first-principles study

(2014) Thomas Garnier et al.   PHYSICAL REVIEW B

Role of molecule flexibility on the nucleation of dislocations in molecular crystals

(2013) Lynn B. Munday et al.   APPLIED PHYSICS LETTERS

Slip asymmetry in the molecular crystal cyclotrimethylenetrinitramine

(2013) N. Mathew et al.   CHEMICAL PHYSICS LETTERS

Modeling mechanophore activation within a crosslinked glassy matrix

(2013) Meredith N. Silberstein et al.   JOURNAL OF APPLIED PHYSICS

Molecular dynamics study of the pressure-dependent terahertz infrared absorption spectrum of α- and γ-RDX

(2013) Andrey Pereverzev et al.   JOURNAL OF CHEMICAL PHYSICS

Peierls Stress of Dislocations in Molecular Crystal Cyclotrimethylene Trinitramine

(2013) Nithin Mathew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Catch Bonds and the Anti-Hammond Effect in Polymer Mechanochemistry

(2013) Sai Sriharsha M. Konda et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling mechanophore activation within a viscous rubbery network

(2013) Meredith N. Silberstein et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Method to account for arbitrary strains in kinetic Monte Carlo simulations

(2013) Gopinath Subramanian et al.   PHYSICAL REVIEW B

Self-interstitial defects in hexagonal close packed metals revisited: Evidence for low-symmetry configurations in Ti, Zr, and Hf

(2013) G. Vérité et al.   PHYSICAL REVIEW B

Point defect modeling in materials: Couplingab initioand elasticity approaches

(2013) Céline Varvenne et al.   PHYSICAL REVIEW B

Prediction of reaction barriers and force-induced instabilities under mechanochemical conditions with an approximate model: A case study of the ring opening of 1,3-cyclohexadiene

(2012) Adrian Bailey et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized stacking fault energy surfaces in the molecular crystal αRDX

(2012) Lynn B. Munday et al.   PHILOSOPHICAL MAGAZINE

Molecular conformational stability in cyclotrimethylene trinitramine crystals

(2011) N. Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

RDX Geometries, Excited States, and Revised Energy Ordering of Conformers via MP2 and CCSD(T) Methodologies: Insights into Decomposition Mechanism

(2011) Robert W. Molt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulations of High-Pressure Phases in RDX

(2011) Lynn B. Munday et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pressure-cooking of explosives—the crystal structure of ε-RDX as determined by X-ray and neutron diffraction

(2010) David I. A. Millar et al.   CHEMICAL COMMUNICATIONS

Anomalous hardening under shock compression in (021)-oriented cyclotrimethylene trinitramine single crystals

(2010) K. J. Ramos et al.   JOURNAL OF APPLIED PHYSICS

Homogeneous dislocation nucleation in cyclotrimethylene trinitramine under shock loading

(2010) M. J. Cawkwell et al.   JOURNAL OF APPLIED PHYSICS

Monitoring the α→β solid–solid phase transition of RDX with Raman spectroscopy: A theoretical and experimental study

(2010) Ricardo Infante-Castillo et al.   JOURNAL OF MOLECULAR STRUCTURE

Phase Diagram of Hexahydro-1,3,5-trinitro-1,3,5-triazine Crystals at High Pressures and Temperatures

(2010) Zbigniew A. Dreger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Raman Spectroscopy of High-Pressure−High-Temperature Polymorph of Hexahydro-1,3,5-trinitro-1,3,5-triazine (ε-RDX)

(2010) Zbigniew A. Dreger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

High-Pressure Vibrational Spectroscopy of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX)

(2010) Xianxu Zheng et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)

(2009) Sylke Boyd et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory

(2008) Emmanuel Clouet et al.   ACTA MATERIALIA

The crystal structure of β-RDX—an elusive form of an explosive revealed

(2008) David I. A. Millar et al.   CHEMICAL COMMUNICATIONS

Explosives under pressure—the crystal structure of γ-RDX as determined by high-pressure X-ray and neutron diffraction

(2008) Alistair J. Davidson et al.   CRYSTENGCOMM

Novel Ion Traps Using Planar Resistive Electrodes: Implications for Miniaturized Mass Analyzers

(2008) D AUSTIN et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Single-molecule force spectroscopy: optical tweezers, magnetic tweezers and atomic force microscopy

(2008) Keir C Neuman et al.   NATURE METHODS

Shock-induced shear bands in an energetic molecular crystal: Application of shock-front absorbing boundary conditions to molecular dynamics simulations

(2008) M. J. Cawkwell et al.   PHYSICAL REVIEW B

Theory, analysis, and interpretation of single-molecule force spectroscopy experiments

(2008) O. K. Dudko et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA