List of works - Debra Searles

A Derivation of the Gibbs Equation and the Determination of Change in Gibbs Entropy from Calorimetry

A computational study of carbon dioxide adsorption on solid boron

scientific article

A local dissipation theorem ⬇️

scientific article published on December 7, 2012

A local fluctuation theorem

article published in 2001

A proof of Clausius’ theorem for time reversible deterministic microscopic dynamics ⬇️

scientific article published on May 28, 2011

Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2

scholarly article by Rolf Eggenberger et al published October 1991 in Chemical Physics

Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

Ab initio model of the Raman spectrum of Li+3: breathe mode frequencies

article published in 1987

Ab initio transition probabilities, band strengths and lifetimes for the lowest-lying vibrational states of Li+3

Ab initiocalculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range

scholarly article by Rolf Eggenberger et al published 10 August 1992 in Molecular Physics

Abinitiocalculation of the deuterium quadrupole coupling in liquid water

Anion Assisted Synthesis of Large Pore Hollow Dendritic Mesoporous Organosilica Nanoparticles: Understanding the Composition Gradient

article

Applicability of optimal protocols and the Jarzynski equality

Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

scientific article published on 27 May 2005

Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

Basis set superposition errors in intermolecular structures and force constants

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials.

scientific article published on 31 May 2017

Boundary condition independence of molecular dynamics simulations of planar elongational flow

scientific article published on 07 June 2007

Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide

scientific article

Calculation of transport properties of neon in the liquid, supercritical, and gaseous state by molecular dynamics simulations applying an ab initio pair potential

scholarly article by Rolf Eggenberger et al published March 1993 in The journal of physical chemistry

Calculations of 17O nuclear quadrupole coupling constants

Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon

Carbon Dioxide Capture and Gas Separation on B80 Fullerene

scholarly article by Qiao Sun et al published 17 January 2014 in Journal of Physical Chemistry C

Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows.

scientific article published on 30 May 2008

Chaotic properties of planar elongational flow and planar shear flow: Lyapunov exponents, conjugate-pairing rule, and phase space contraction.

scientific article published on 18 April 2006

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

scientific article published on 24 May 2013

Communication: Beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibrium

scientific article published in January 2012

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

Computational Evaluation of Lithium-Functionalized Carbon Nitride (g-C6N8) Monolayer as an Efficient Hydrogen Storage Material

Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide

scholarly article by Julia M. T. A. Fischer et al published 22 December 2015 in Journal of Physical Chemistry C

Conformation Transitions of Thermoresponsive Dendronized Polymers across the Lower Critical Solution Temperature

Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies

article

Contribution of the stochastic forces to the fluctuation theorem

scientific article published on 4 April 2012

Coordination of Atomic Co–Pt Coupling Species at Carbon Defects as Active Sites for Oxygen Reduction Reaction

scientific article published on 21 August 2018

Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

Different approaches for evaluating exponentially weighted nonequilibrium relations

scientific article published in October 2010

Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations

scientific article published in 2000

Dissipation and the relaxation to equilibrium

Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction

scientific article published on 09 April 2019

Effect of Carbon Chain Length of Organic Salts on the Thermodynamic Stability of Methane Hydrate

article

Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane

scientific article published in October 2006

Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation

scientific article published on February 2007

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids.

scientific article published in January 2005

Electric field gradients are highly pair-additive

article published in 2001

Electronic coupling and catalytic effect on H2 evolution of MoS2/graphene nanocatalyst.

scientific article

Electronics, Vacancies, Optical Properties, and Band Engineering of Red Photocatalyst SrNbO3: A Computational Investigation

Enhanced CO 2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

scholarly article by Zhuxing Sun et al published November 2017 in Applied Catalysis B: Environmental

Ensemble dependence of the transient fluctuation theorem

Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. ⬇️

scientific article published on 18 November 2016

Erratum: “On the fluctuation theorem for the dissipation function and its connection with response theory” [J. Chem. Phys. 128, 014504 (2008)]

scholarly article published in Journal of Chemical Physics

Experimental Demonstration of Violations of the Second Law of Thermodynamics for Small Systems and Short Time Scales

scientific article (publication date: 15 July 2002)

Fine tuning the teaching methods used for second year university mathematics

Fluctuation Relations and the Foundations of Statistical Thermodynamics: A Deterministic Approach and Numerical Demonstration

article

Fluctuation theorems

scientific article published on January 2008

Fluctuations Relations for Nonequilibrium Systems

Fluctuations and irreversibility: an experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap.

scientific article

Free Energy Calculations with Reduced Potential Cutoff Radii

scientific article published on 19 March 2013

Graphenylene Monolayers Doped with Alkali or Alkaline Earth Metals: Promising Materials for Clean Energy Storage

Graphyne and Graphdiyne: Versatile Catalysts for Dehydrogenation of Light Metal Complex Hydrides

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved.

scientific article

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study

scholarly article in Carbon, vol. 136, September 2018

Identification of asymmetric current fluctuations in small systems

Improving Sensing of Sulfur-Containing Gas Molecules with ZnO Monolayers by Implanting Dopants and Defects

Independence of the transient fluctuation theorem to thermostatting details

scientific article published on 6 December 2004

Influence of Constraints within a Cyclic Polymer on Solution Properties

scientific article published on 28 December 2017

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study

scholarly article by Christoph Rohmann et al published 12 March 2018 in Journal of Physical Chemistry C

Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations

scientific article published on 01 November 2020

Ion-Responsive 19F MRI Contrast Agents for the Detection of Cancer Cells

Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

Isobaric–isothermal fluctuation theorem

Kinetic energy conserving integrators for Gaussian thermostatted SLLOD

Lithium Storage on Graphdiyne Predicted by DFT Calculations

Lithium and Sodium Storage on Graphitic Carbon Nitride

Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

scientific article published on 16 March 2016

Local fluctuation theorem for large systems.

scientific article published on 28 June 2013

Local response in nanopores

Low-Fouling Fluoropolymers for Bioconjugation and In Vivo Tracking

scientific article published on 03 February 2020

Lyapunov spectra and conjugate-pairing rule for confined atomic fluids

scientific article published on 01 June 2010

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

scientific article published in 2023

Modeling molecular transport in slit pores.

scientific article published in March 2004

Musings on thermostats ⬇️

scientific article published on September 14, 2010

Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids

scientific article published in January 2006

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics

scientific article published on 03 June 2022

New observations regarding deterministic, time-reversible thermostats and Gauss’s principle of least constraint

scientific article published on 01 May 2005

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

scientific article published in April 2007

Nonequilibrium Umbrella Sampling and the Functional Crooks Fluctuation Theorem

Nonequilibrium free-energy relations for thermal changes

scientific article published on 26 June 2008

Numerical study of the steady state fluctuation relations far from equilibrium

scientific article published in May 2006

On Typicality in Nonequilibrium Steady States

On the entropy of relaxing deterministic systems ⬇️

scientific article published on November 21, 2011

On the fluctuation theorem for the dissipation function and its connection with response theory

scientific article published in January 2008

On the probability of violations of Fourier's law for heat flow in small systems observed for short times

scientific article published in January 2010

On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics

On violations of Le Chatelier's principle for a temperature change in small systems observed for short times

scientific article published in December 2009

Origin of the Visible Light Absorption of Boron/Nitrogen Co-doped Anatase TiO2

scholarly article by Chenghua Sun & Debra Searles published 9 December 2013 in Journal of Physical Chemistry C

PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity

Planar mixed flow and chaos: Lyapunov exponents and the conjugate-pairing rule.

scientific article published in March 2011

Potential energy surface and vibrational band origins of the triatomic lithium cation

article

Response theory for confined systems ⬇️

scientific article published on August 21, 2012

Reversibility in nonequilibrium trajectories of an optically trapped particle

scientific article published on 8 July 2004

Reversible Hydrogen Uptake by BN and BC3 Monolayers Functionalized with Small Fe Clusters: A Route to Effective Energy Storage

scientific article published on 15 March 2016

SVD Analysis in Fitting Property Surfaces

Semiclathrate hydrates of methane + tetraalkylammonium hydroxides

Shaping the Future of Solid-State Electrolytes through Computational Modeling

scientific article published on 06 March 2020

Sieving of H2 and D2 Through End-to-End Nanotubes

Simulations of the Thermal Conductivity in the Vicinity of the Critical Point

Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries

Switched Photocurrent on Tin Sulfide-Based Nanoplate Photoelectrodes

scientific article published on 15 December 2016

System size effects on calculation of the viscosity of extended molecules

Temporal asymmetry of fluctuations in nonequilibrium steady states

scientific article published on 01 March 2006

Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response

scientific article published in April 2008

The Fluctuation Theorem

The Fluctuation Theorem and Dissipation Theorem for Poiseuille Flow

The Steady State Fluctuation Relation for the Dissipation Function

The conjugate-pairing rule for non-Hamiltonian systems

scientific article

The covariant dissipation function for transient nonequilibrium states

scientific article published in August 2010

The effect of confinement and wall structure on the kinetics of isomerisation ofn-butane

The fluctuation theorem and Green–Kubo relations

The fluctuation theorem and Lyapunov weights

The free energy of expansion and contraction: Treatment of arbitrary systems using the Jarzynski equality ⬇️

scientific article published on May 7, 2012

The glass transition and the Jarzynski equality

scientific article published on 01 October 2008

The use of molecular dynamics simulations with ab initio SCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water

article published in 1993

Thermodynamical and structural properties of neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations

Thermodynamics of Small Systems

Thermoresponsive Supramolecular Assemblies from Dendronized Amphiphiles To Form Fluorescent Spheres with Tunable Chirality

scientific article published in 2021

Thermostating highly confined fluids

scientific article published on 01 June 2010

Time Reversibility, Correlation Decay and the Steady State Fluctuation Relation for Dissipation

Understanding the Origin of Li2MnO3Activation in Li-Rich Cathode Materials for Lithium-Ion Batteries

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

article published in 1993

Variational calculations of rotationally resolved infrared properties of Li2Na+, LiNa2+ and KLiNa+

Wall mediated transport in confined spaces: exact theory for low density.

scientific article published on 18 September 2003

Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations

article

Water diffusion in zeolite membranes: Molecular dynamics studies on effects of water loading and thermostat

article

List of works by Debra Searles

A Derivation of the Gibbs Equation and the Determination of Change in Gibbs Entropy from Calorimetry

A computational study of carbon dioxide adsorption on solid boron

A local dissipation theorem ⬇️

A local fluctuation theorem

A proof of Clausius’ theorem for time reversible deterministic microscopic dynamics ⬇️

Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2

Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

Ab initio model of the Raman spectrum of Li+3: breathe mode frequencies

Ab initio transition probabilities, band strengths and lifetimes for the lowest-lying vibrational states of Li+3

Ab initiocalculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range

Abinitiocalculation of the deuterium quadrupole coupling in liquid water

Anion Assisted Synthesis of Large Pore Hollow Dendritic Mesoporous Organosilica Nanoparticles: Understanding the Composition Gradient

Applicability of optimal protocols and the Jarzynski equality

Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

Applying Bi-directional Jarzynski Methods to Quasi-equilibrium States

Basis set superposition errors in intermolecular structures and force constants

Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials.

Boundary condition independence of molecular dynamics simulations of planar elongational flow

Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide

Calculation of transport properties of neon in the liquid, supercritical, and gaseous state by molecular dynamics simulations applying an ab initio pair potential

Calculations of 17O nuclear quadrupole coupling constants

Capacitance-enhanced sodium-ion storage in nitrogen-rich hard carbon

Carbon Dioxide Capture and Gas Separation on B80 Fullerene

Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows.

Chaotic properties of planar elongational flow and planar shear flow: Lyapunov exponents, conjugate-pairing rule, and phase space contraction.

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

Communication: Beyond Boltzmann's H-theorem: demonstration of the relaxation theorem for a non-monotonic approach to equilibrium

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

Computational Evaluation of Lithium-Functionalized Carbon Nitride (g-C6N8) Monolayer as an Efficient Hydrogen Storage Material

Computational Studies of the Interaction of Carbon Dioxide with Graphene-Supported Titanium Dioxide

Conformation Transitions of Thermoresponsive Dendronized Polymers across the Lower Critical Solution Temperature

Conformation of Hydrophobically Modified Thermoresponsive Poly(OEGMA-co-TFEA) across the LCST Revealed by NMR and Molecular Dynamics Studies

Contribution of the stochastic forces to the fluctuation theorem

Coordination of Atomic Co–Pt Coupling Species at Carbon Defects as Active Sites for Oxygen Reduction Reaction

Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

Different approaches for evaluating exponentially weighted nonequilibrium relations

Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations

Dissipation and the relaxation to equilibrium

Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction

Effect of Carbon Chain Length of Organic Salts on the Thermodynamic Stability of Methane Hydrate

Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane

Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids.

Electric field gradients are highly pair-additive

Electronic coupling and catalytic effect on H2 evolution of MoS2/graphene nanocatalyst.

Electronics, Vacancies, Optical Properties, and Band Engineering of Red Photocatalyst SrNbO3: A Computational Investigation

Enhanced CO 2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

Ensemble dependence of the transient fluctuation theorem

Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. ⬇️

Erratum: “On the fluctuation theorem for the dissipation function and its connection with response theory” [J. Chem. Phys. 128, 014504 (2008)]

Experimental Demonstration of Violations of the Second Law of Thermodynamics for Small Systems and Short Time Scales

Fine tuning the teaching methods used for second year university mathematics

Fluctuation Relations and the Foundations of Statistical Thermodynamics: A Deterministic Approach and Numerical Demonstration

Fluctuation theorems

Fluctuations Relations for Nonequilibrium Systems

Fluctuations and irreversibility: an experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap.

Free Energy Calculations with Reduced Potential Cutoff Radii

Graphenylene Monolayers Doped with Alkali or Alkaline Earth Metals: Promising Materials for Clean Energy Storage

Graphyne and Graphdiyne: Versatile Catalysts for Dehydrogenation of Light Metal Complex Hydrides

How Low Nucleation Density of Graphene on CuNi Alloy is Achieved.

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

Hydrogenated defective graphene as an anode material for sodium and calcium ion batteries: A density functional theory study

Identification of asymmetric current fluctuations in small systems

Improving Sensing of Sulfur-Containing Gas Molecules with ZnO Monolayers by Implanting Dopants and Defects

Independence of the transient fluctuation theorem to thermostatting details

Influence of Constraints within a Cyclic Polymer on Solution Properties

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Interaction of Boron Nitride Nanotubes with Aluminum: A Computational Study

Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations

Ion-Responsive 19F MRI Contrast Agents for the Detection of Cancer Cells

Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

Isobaric–isothermal fluctuation theorem

Kinetic energy conserving integrators for Gaussian thermostatted SLLOD

Lithium Storage on Graphdiyne Predicted by DFT Calculations

Lithium and Sodium Storage on Graphitic Carbon Nitride

Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

Local fluctuation theorem for large systems.

Local response in nanopores

Low-Fouling Fluoropolymers for Bioconjugation and In Vivo Tracking