Debra Bernhardt

Q: What Schools Are Affiliated With Debra Bernhardt

Debra Bernhardt is affiliated with the following schools: University of Queensland, Griffith University, University of Newcastle

Debra Bernhardt's AcademicInfluence.com Rankings

Debra Bernhardt

Chemistry

#3210

World Rank

#4207

Historical Rank

chemistry Degrees

Download Badge

Chemistry

Why Is Debra Bernhardt Influential?

(Suggest an Edit or Addition)

According to Wikipedia, Debra Bernhardt is an Australian theoretical chemist. She is best known for her contributions towards understanding the fluctuation theorem. This theorem shows the second law of thermodynamics and the zeroth law of thermodynamics can be derived mathematically rather than postulated as laws of nature.

(See a Problem?)

Debra Bernhardt's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

The Fluctuation Theorem (2002) (725)
Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales. (2002) (680)
Coordination of Atomic Co-Pt Coupling Species at Carbon Defects as Active Sites for Oxygen Reduction Reaction. (2018) (326)
Charge-controlled switchable CO2 capture on boron nitride nanomaterials. (2013) (267)
Fluctuation theorems. (2007) (202)
Fluctuations and irreversibility: an experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap. (2004) (188)
Lithium storage on graphdiyne predicted by DFT calculations (2012) (169)
Anion assisted synthesis of large pore hollow dendritic mesoporous organosilica nanoparticles: understanding the composition gradient (2016) (141)
Thermostating highly confined fluids. (2010) (127)
Understanding the Origin of Li2MnO3 Activation in Li‐Rich Cathode Materials for Lithium‐Ion Batteries (2015) (118)
Hydrogen production from supercritical water gasification of chicken manure (2016) (114)
Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride (2017) (98)
Wall mediated transport in confined spaces: exact theory for low density. (2003) (92)
Lithium and Sodium Storage on Graphitic Carbon Nitride (2015) (90)
Evaluating the Catalytic Efficiency of Paired, Single-Atom Catalysts for the Oxygen Reduction Reaction (2019) (89)
Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials. (2017) (84)
Fluctuation theorem for stochastic systems. (1999) (83)
Carbon dioxide capture and gas separation on B80 fullerene (2014) (74)
Ensemble dependence of the transient fluctuation theorem (1999) (74)
Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium. (2003) (72)
Lithium storage on carbon nitride, graphenylene and inorganic graphenylene. (2016) (71)
The fluctuation theorem and Green–Kubo relations (1999) (68)
The Steady State Fluctuation Relation for the Dissipation Function (2007) (67)
Ab initio calculation of the deuterium quadrupole coupling in liquid water (1992) (62)
Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material (2016) (62)
Electronic Coupling and Catalytic Effect on H2 Evolution of MoS2/Graphene Nanocatalyst (2014) (59)
Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon (2017) (57)
On the fluctuation theorem for the dissipation function and its connection with response theory. (2008) (56)
Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries (2017) (54)
Modeling molecular transport in slit pores. (2004) (54)
Graphenylene Monolayers Doped with Alkali or Alkaline Earth Metals: Promising Materials for Clean Energy Storage (2017) (52)
Ion-responsive 19F MRI contrast agents for the detection of cancer cells (2016) (48)
Fluctuation theorem for Hamiltonian systems: Le Chatelier's principle. (2000) (45)
PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity (2017) (43)
Independence of the transient fluctuation theorem to thermostatting details. (2004) (42)
Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study (2018) (41)
Fluctuations relations for nonequilibrium systems (2004) (41)
Fluctuation Theorem for Heat Flow (2001) (39)
Dissipation and the relaxation to equilibrium (2008) (39)
Reversible Hydrogen Uptake by BN and BC3 Monolayers Functionalized with Small Fe Clusters: A Route to Effective Energy Storage. (2016) (37)
Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies (2015) (36)
Graphyne and graphdiyne : versatile catalysts for dehydrogenation of light metal complex hydrides (2013) (36)
A Local Fluctuation Theorem (1999) (36)
Note on the Kaplan–Yorke Dimension and Linear Transport Coefficients (1999) (34)
Improving Sensing of Sulfur-Containing Gas Molecules with ZnO Monolayers by Implanting Dopants and Defects (2017) (34)
Nonequilibrium free-energy relations for thermal changes. (2008) (31)
Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2 (1991) (31)
Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids (2006) (30)
Conformation Transitions of Thermoresponsive Dendronized Polymers across the Lower Critical Solution Temperature (2016) (30)
Low-fouling Fluoropolymers for Bioconjugation and In Vivo Tracking. (2020) (29)
Strain rate dependent properties of a simple fluid (1998) (29)
A computational study of carbon dioxide adsorption on solid boron. (2014) (29)
Reversibility in nonequilibrium trajectories of an optically trapped particle. (2004) (28)
The use of molecular dynamics simulations with ab initio SCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water (1993) (28)
Ab initio variational calculations of the vibrational properties of Li+3, Li2Na+, LiNa+2, and KLiNa+ (1991) (27)
New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint. (2005) (26)
Sc, Ge Co-doping NASICON Boosts Solid State Sodium Ion Batteries Performance (2021) (26)
Fundamentals of Classical Statistical Thermodynamics: Dissipation, Relaxation, and Fluctuation Theorems (2016) (25)
Gasification of diosgenin solid waste for hydrogen production in supercritical water (2017) (25)
Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations (2000) (24)
Kinetic energy conserving integrators for Gaussian thermostatted SLLOD (1999) (24)
Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes (2019) (23)
Simulation of Liquids (2006) (23)
Influence of Constraints within a Cyclic Polymer on Solution Properties. (2017) (22)
Ab initio variational calculations of molecular vibrational-rotational spectra (1993) (21)
Potassium‐Ion Storage in Cellulose‐Derived Hard Carbon: The Role of Functional Groups (2020) (21)
Calculations of 17O nuclear quadrupole coupling constants (1992) (21)
Bandgap engineering of two-dimensional C3N bilayers (2021) (21)
Three-Dimensional Silicon Carbide from Siligraphene as a High Capacity Lithium Ion Battery Anode Material (2019) (21)
The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime (2019) (21)
How Low Nucleation Density of Graphene on CuNi Alloy is Achieved (2018) (20)
Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries (2020) (20)
Numerical experiments in quantum physics: Finite‐element method (1988) (20)
On the probability of violations of Fourier's law for heat flow in small systems observed for short times. (2010) (20)
Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2 (2013) (20)
Computational Study on the Adsorption of Sodium and Calcium on Edge-Functionalized Graphene Nanoribbons (2019) (20)
New Epoxy Thermosets Derived from a Bisimidazolium Ionic Liquid Monomer: An Experimental and Modeling Investigation (2020) (20)
Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries (2019) (20)
Numerical study of the steady state fluctuation relations far from equilibrium. (2006) (19)
Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration (2020) (19)
Ab initio rotationally resolved infrared spectrum of potassium-lithium (K2Li+) (1992) (18)
On Typicality in Nonequilibrium Steady States (2016) (18)
Structural Electrolytes Based on Epoxy Resins and Ionic Liquids: A Molecular-Level Investigation (2020) (18)
Erratum: “On the fluctuation theorem for the dissipation function and its connection with response theory” [J. Chem. Phys. 128, 014504 (2008)] (2008) (18)
Basis Set Superposition Errors in Intermolecular Structures and Force-Constants (1991) (18)
A proof of Clausius' theorem for time reversible deterministic microscopic dynamics. (2011) (18)
Thermodynamical and structural properties of neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations (1993) (17)
Switched Photocurrent on Tin Sulfide-Based Nanoplate Photoelectrodes. (2017) (17)
Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction† (2020) (17)
Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide. (2004) (16)
The conjugate-pairing rule for non-Hamiltonian systems. (1998) (16)
A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules (1992) (16)
The number dependence of the maximum Lyapunov exponent (1997) (16)
Communication: Beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibrium. (2012) (16)
Effect of Carbon Chain Length of Organic Salts on the Thermodynamic Stability of Methane Hydrate (2016) (16)
Semiclathrate hydrates of methane + tetraalkylammonium hydroxides (2017) (15)
Comment on “Modified nonequilibrium molecular dynamics for fluid flows with energy conservation” [J. Chem. Phys. 106, 5615 (1997)] (1998) (15)
Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide (2015) (15)
Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes (2021) (15)
Potential energy surface and vibrational band origins of the triatomic lithium cation (1988) (15)
Shaping the Future of Solid‐State Electrolytes through Computational Modeling (2020) (15)
Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations (2020) (14)
Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat (2015) (14)
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction (2019) (14)
Sulfur-based redox chemistry for electrochemical energy storage (2020) (14)
Time Reversibility, Correlation Decay and the Steady State Fluctuation Relation for Dissipation (2013) (14)
Generalized fluctuation formula (1999) (14)
Variational calculations of rotationally resolved infrared properties of Li2Na+, LiNa2+ and KLiNa+ (1992) (14)
Molecular dynamics and NMR parameter calculations (2004) (13)
Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. (2007) (13)
Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane. (2006) (13)
Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice (1993) (13)
The Dissipation Function: Its Relationship to Entropy Production, Theorems for Nonequilibrium Systems and Observations on Its Extrema (2014) (13)
Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response. (2008) (12)
Isobaric-isothermal fluctuation theorem (2002) (12)
Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation (2016) (12)
Ab initio model of the Raman spectrum of Li+3: breathe mode frequencies (1987) (12)
Temporal asymmetry of fluctuations in nonequilibrium steady states. (2006) (12)
The fluctuation theorem and Lyapunov weights (2003) (12)
A Simple Mathematical Proof of Boltzmann's Equal a priori Probability Hypothesis (2009) (11)
Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems (2006) (11)
Ab initio calculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range (1992) (11)
On the wavevector dependent shear viscosity of a simple fluid (1999) (10)
Calculation of transport properties of neon in the liquid, supercritical, and gaseous state by molecular dynamics simulations applying an ab initio pair potential (1993) (10)
Ab initio transition probabilities, band strengths and lifetimes for the lowest-lying vibrational states of Li+3☆ (1988) (10)
Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water (2014) (10)
Fine tuning the teaching methods used for second year university mathematics (2012) (10)
Chaotic properties of planar elongational flow and planar shear flow: Lyapunov exponents, conjugate-pairing rule, and phase space contraction. (2006) (10)
Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations (2017) (9)
Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment (1992) (9)
On violations of Le Chatelier's principle for a temperature change in small systems observed for short times. (2009) (9)
Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range (1992) (9)
Electronics, Vacancies, Optical Properties, and Band Engineering of Red Photocatalyst SrNbO3: A Computational Investigation (2014) (8)
Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation. (2007) (8)
Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations. (2021) (8)
Simulations of the Thermal Conductivity in the Vicinity of the Critical Point (1998) (8)
Symplectic properties of algorithms and simulation methods (1997) (8)
Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte (2021) (8)
On the entropy of relaxing deterministic systems. (2011) (8)
How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study (2003) (8)
Graphdiyne and Hydrogen-Substituted Graphdiyne as Potential Cathode Materials for High-Capacity Aluminum-Ion Batteries (2020) (7)
Accurate prediction of binding energies for two‐dimensional catalytic materials using machine learning (2020) (7)
Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (2022) (7)
The glass transition and the Jarzynski equality. (2008) (7)
Different approaches for evaluating exponentially weighted nonequilibrium relations. (2010) (7)
Fluorinated Greenhouse Gases in Products and Processes: An Evaluation of Technical Measures to Reduce Greenhouse Gas Emissions (2005) (7)
Response theory for confined systems. (2012) (7)
Musings on thermostats. (2010) (6)
Applicability of optimal protocols and the Jarzynski equality (2013) (6)
The covariant dissipation function for transient nonequilibrium states. (2010) (6)
Lyapunov spectra and conjugate-pairing rule for confined atomic fluids. (2010) (6)
The Fluctuation Theorem and Dissipation Theorem for Poiseuille Flow (2011) (6)
Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry (2002) (6)
Electric field gradients are highly pair-additive (2001) (6)
High-Performance Supercapacitor Materials Based on Hierarchically Porous Carbons Derived from Artocarpus heterophyllus Seed (2021) (6)
Local fluctuation theorem for large systems. (2012) (6)
Vibrational Band Origins of 7Li26Li+ and 6Li27Li+ (1989) (5)
The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality. (2012) (5)
Electronic Coupling and Catalytic Effect on H 2 Evolution of MoS 2 /Graphene (2014) (4)
Interaction of Boron Nitride Nanotubes with Aluminium: A Computational Study. (2018) (4)
Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows. (2008) (4)
Nonequilibrium Umbrella Sampling and the Functional Crooks Fluctuation Theorem (2011) (4)
System size effects on calculation of the viscosity of extended molecules (2015) (4)
Carbon nitrides as cathode materials for aluminium ion Batteries (2021) (4)
Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids. (2005) (4)
Sieving of H2 and D2 Through End-to-End Nanotubes (2014) (4)
On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics (2014) (3)
Local response in nanopores (2016) (3)
Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States (2010) (3)
The effect of confinement and wall structure on the kinetics of isomerisation of n-butane (2009) (3)
Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations (2003) (3)
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics. (2022) (3)
Fluctuation Relations and the Foundations of Statistical Thermodynamics: A Deterministic Approach and Numerical Demonstration (2013) (3)
Boundary condition independence of molecular dynamics simulations of planar elongational flow. (2007) (3)
Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors. (2022) (3)
Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. (2016) (2)
Ergodicity of non-Hamiltonian equilibrium systems (2016) (2)
Thermoresponsive Supramolecular Assemblies from Dendronized Amphiphiles To Form Fluorescent Spheres with Tunable Chirality. (2021) (2)
Free Energy Calculations with Reduced Potential Cutoff Radii. (2013) (2)
On the lifetimes of antisteady states (1994) (2)
Thermodynamics of Small Systems (2010) (2)
The Evans-Searles Fluctuation Theorem (2016) (2)
SVD Analysis in Fitting Property Surfaces (1992) (2)
Phase Equilibria and Gas Storage Capacity of Clathrate Hydrates of Methane + Quaternary Ammonium Salts (2016) (2)
Composite Reinforcement using Boron Nitride Nanotubes (2014) (1)
Fluctuation Theorem for heat flow between thermal reservoirs (2001) (1)
Identification of asymmetric current fluctuations in small systems (2006) (1)
A Derivation of the Gibbs Equation and the Determination of Change in Gibbs Entropy from Calorimetry (2016) (1)
Non-equilibrium molecular dynamics integrators using Maple (1998) (1)
Contribution of the stochastic forces to the fluctuation theorem. (2012) (1)
Ground state properties of rare gas fluids and their microscopic foundations (2005) (1)
Fluctuation Relations, Free Energy Calculations and Irreversibility (2008) (1)
A local dissipation theorem. (2012) (1)
A Live Maxwell's Demon (2019) (0)
Applications to Bent Triatomic Molecules (1993) (0)
On Irreversibility, Dissipation and Response Theory (2006) (0)
Dynamics of self-replicating holes in a vertically vibrated dense suspension (2010) (0)
Diffusion of Lithium Ions in Lithium-Argyrodite Solid-State Electrolytes- source-code (2020) (0)
Is there an iceberg effect in the water/DMSO mixture? Evidence from quadrupole coupling constants (2001) (0)
Dipole Moment Surfaces and Radiative Properties (1993) (0)
Abstracts of World Chemistry Congress (2001) (0)
Proceedings of the 1st Australian-Italian Conference on Statistical Physics (2006) (0)
Solution Algorithm and Integral Evaluation (1993) (0)
Microscopic chaos in shear and elongational flows (2006) (0)
Ups and Downs: Fluctuation Relations applied to an optical trapping experiment (2006) (0)
Discrete Potential Energy Surfaces (1993) (0)
NonEquilibrium Statistical Mechanics and Lyapunov Instability - Lecture 3 (1997) (0)
CAUSALITY AND RESPONSE THEORY(Session II : Chaos, The 1st Tohwa University International Meeting on Statistical Physics Theories, Experiments and Computer Simulations) (1996) (0)
The liquid state (2006) (0)
NonEquilibrium Statistical Mechanics and Lyapunov Instability - Lecture 2 (1997) (0)
Constant Potential and Constrained Charge Ensembles for Simulations of Conductive Electrodes. (2023) (0)
AFRL-AFOSR-JP-TR-2016-0091 Composite Reinforcement using Boron Nitride Nanotubes (2016) (0)
Nuclear Schrödinger Formulation for Bent Triatomic Systems (1993) (0)
NonEquilibrium Statistical Mechanics and Lyapunov Instability (1994) (0)
Nitrogen-Doped Graphdiyne as a Cathode Material for Aluminium Ion Batteries (2022) (0)
Applications of the Fluctuation, Dissipation, and Relaxation Theorems (2016) (0)
Ab initio rotationally resolved infrared spectrum of potassium-lithium (K2Li+). [Erratum to document cited in CA117(6):57763q] (1992) (0)
Introduction to Time-Reversible, Thermostatted Dynamical Systems, and Statistical Mechanical Ensembles (2016) (0)
Cover Feature: Potassium‐Ion Storage in Cellulose‐Derived Hard Carbon: The Role of Functional Groups (Batteries & Supercaps 9/2020) (2020) (0)
On Typicality in Nonequilibrium Steady States (2016) (0)
The Conformation of Hydrophobically-Modified Thermo-responsive Polymers of Poly (OEGMA-co-TFEA) (2015) (0)
Chaotic and rheological properties of liquids under planar elongational flow (2007) (0)
Nonequilibrium Work Relations, the Clausius Inequality, and Equilibrium Thermodynamics (2016) (0)
Isoconfigurational thermostat (2007) (0)
Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule. (2011) (0)
Fluoropolymer-MOF Hybrids with Switchable Hydrophilicity for 19F MRI-Monitored Cancer Therapy. (2023) (0)
Fluctuation Theorems and the Foundations of Statistical Mechanics (2010) (0)
The Dissipation Theorem (2016) (0)
Polymer viscosities from molecular simulation: Application to polymers for 3D printing (2019) (0)
Solution properties of thermally sensitive macromolecules studied by high resolution NMR and MD simulations (2018) (0)
The Fluctuation Theorem and Relaxation to Equilibrium (2008) (0)
CO2 activation and conversion on majority and minority faces of TiO2 anatase (2014) (0)
Fluctuation theorems and the relaxation to equilibrium (2010) (0)
Transient violation of Le Chatelier’s principle for a network of water molecules (2011) (0)
Note on the Kaplan { Yorke dimension and lineartransport oeÆ ientsDenis (2000) (0)
Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality. (2021) (0)
7 Simulation of Liquids (2006) (0)
Equilibrium distribution functions: connection with microscopic dynamics. (2022) (0)
Finite-Element Solution of One-Dimensional Schrödinger Equations (1993) (0)
Towards Determining the Interaction of Fluids with Nanostructured Carbons (2006) (0)
Potential Energy Functions (1993) (0)
The fluctuation and Nonequilibrium free energy theorems theory and experiment (2006) (0)
Chaotic properties of nonequilibrium liquids under planar elongational flow (2007) (0)
NonEquilibrium Statistical Mechanics and Lyapunov Instability - Lecture 1 (1997) (0)

This paper list is powered by the following services:

Other Resources About Debra Bernhardt

en.wikipedia.org

What Schools Are Affiliated With Debra Bernhardt?

Debra Bernhardt is affiliated with the following schools: