Journal of Physical Chemistry B - Texas A&M University (TAMU) Scholar

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Thermal and Quantum Barrier Passage as Potential-Driven Markovian Dynamics.. 127:9413-9422. 2023
Role of Strong Localized vs Weak Distributed Interactions in Disordered Protein Phase Separation.. 127:3829-3838. 2023
Molecular Modeling of Double Retrograde Vaporization Using Monte Carlo Simulations and Equations of State.. 127:3672-3681. 2023
Tribute to Doros N. Theodorou.. 127:2639-2642. 2023
Peptide Self-Assembled Nanocarriers for Cancer Drug Delivery.. 127:1857-1871. 2023
The Contribution of the Ion-Ion and Ion-Solvent Interactions in a Molecular Thermodynamic Treatment of Electrolyte Solutions.. 126:9821-9839. 2022
Biomolecular Condensates: Sequence Determinants of Phase Separation, Microstructural Organization, Enzymatic Activity, and Material Properties.. 125:3441-3451. 2021
Computing Proton-Coupled Redox Potentials of Fluorotyrosines in a Protein Environment.. 125:128-136. 2021
Deep Eutectic Solvents: A New Class of Versatile Liquids.. 124:11313-11315. 2020
Molecular Details of Protein Condensates Probed by Microsecond Long Atomistic Simulations.. 124:11671-11679. 2020
Self-Assembly of DNA-Functionalized Nanoparticles Guided by Binding Kinetics.. 124:11593-11599. 2020
Refining All-Atom Protein Force Fields for Polar-Rich, Prion-like, Low-Complexity Intrinsically Disordered Proteins.. 124:9505-9512. 2020
Confronting Racism in Chemistry Journals.. 124:5335-5337. 2020
Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations.. 124:4146-4163. 2020
Update to Our Reader, Reviewer, and Author Communities-April 2020.. 124:3603-3604. 2020
Effect of Phosphorylation and O-GlcNAcylation on Proline-Rich Domains of Tau.. 124:1909-1918. 2020
Tracking the Structural Evolution of 4-Aminobenzoic Acid in the Transition from Solution to the Gas Phase.. 124:2081-2087. 2020
Amyloid Peptide Scaffolds Coordinate with Alzheimer's Disease Drugs.. 124:487-503. 2020
Structural Analysis of 14-3-3--Derived Phosphopeptides Using Electron Capture Dissociation Mass Spectrometry, Traveling Wave Ion Mobility Spectrometry, and Molecular Modeling.. 124:461-469. 2020
Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields.. 123:6229-6243. 2019
Controlling the Surface Properties of Binary Polymer Brush-Coated Colloids via Targeted Nanoparticles.. 123:258-265. 2019
Computational Design of Functional Amyloid Materials with Cesium Binding, Deposition, and Capture Properties.. 122:7555-7568. 2018
Using Particle Lithography to Tailor the Architecture of Au Nanoparticle Plasmonic Nanoring Arrays.. 122:730-736. 2018
Characterization of Water Solubility in n-Octacosane Using Raman Spectroscopy.. 121:10665-10673. 2017
Interplay Between Membrane Composition and Structural Stability of Membrane-Bound hIAPP.. 121:8661-8668. 2017
Interfacial Phenomena and Mechanical Behavior of Polyetheretherketone/Polybenzimidazole Blend under Hygrothermal Environment.. 121:5396-5406. 2017
Thermophysical Properties of Homologous Tetracyanoborate-Based Ionic Liquids Using Experiments and Molecular Dynamics Simulations.. 121:4145-4157. 2017
Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models.. 121:1386-1395. 2017
Modeling of Polarization Transfer Kinetics in Protein Hydration Using Hyperpolarized Water.. 121:6492-6498. 2017
Role of Salt and Water in the Plasticization of PDAC/PSS Polyelectrolyte Assemblies.. 121:322-333. 2017
Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane.. 120:12890-12900. 2016
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water.. 120:12358-12370. 2016
Long-Lived Intermediates in a Cooperative Two-State Folding Transition.. 120:12040-12046. 2016
Uncovering the Binding and Specificity of -Wrapins for Amyloid- and -Synuclein.. 120:12781-12794. 2016
Diffusivities of Ternary Mixtures of n-Alkanes with Dissolved Gases by Dynamic Light Scattering.. 120:10808-10823. 2016
Polyarginine Interacts More Strongly and Cooperatively than Polylysine with Phospholipid Bilayers.. 120:9287-9296. 2016
Electrophoretic Transport of Na(+) and K(+) Ions Within Cyclic Peptide Nanotubes.. 120:7872-7879. 2016
Thallium Transfer from Hydrochloric Acid Media into Pure Ionic Liquids.. 120:2311-2322. 2016
Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.. 120:984-994. 2016
Effect of O-Linked Glycosylation on the Equilibrium Structural Ensemble of Intrinsically Disordered Polypeptides.. 119:15583-15592. 2015
Sequence- and Temperature-Dependent Properties of Unfolded and Disordered Proteins from Atomistic Simulations.. 119:14622-14630. 2015
Mutual and Self-Diffusivities in Binary Mixtures of [EMIM][B(CN)4] with Dissolved Gases by Using Dynamic Light Scattering and Molecular Dynamics Simulations.. 119:8583-8592. 2015
Rapid Filament Supramolecular Chirality Reversal of HET-s (218-289) Prion Fibrils Driven by pH Elevation.. 119:8521-8525. 2015
From solution to gas phase: the implications of intramolecular interactions on the evaporative dynamics of substance P during electrospray ionization.. 119:4693-4698. 2015
Hydrogen sulfide inhibits amyloid formation.. 119:1265-1274. 2015
Application of three-photon excitation FCS to the study of protein oligomerization.. 118:14627-14631. 2014
From solution to the gas phase: factors that influence kinetic trapping of substance P in the gas phase.. 118:14336-14344. 2014
Disorder in cholesterol-binding functionality of CRAC peptides: a molecular dynamics study.. 118:13169-13174. 2014
Macromolecular crowding effects on coupled folding and binding.. 118:12621-12629. 2014
Optimization of intermolecular potential parameters for the CO2/H2O mixture.. 118:11504-11511. 2014
Metal-ion effects on the polarization of metal-bound water and infrared vibrational modes of the coordinated metal center of Mycobacterium tuberculosis pyrazinamidase via quantum mechanical calculations.. 118:10065-10075. 2014
Correction to Molecular Simulations Indicate Marked Differences in the Structure of Amylin Mutants, Correlated with Known Aggregation Propensity. 118:8914-8915. 2014
Atomistic molecular dynamics simulations of CO diffusivity in HO for a wide range of temperatures and pressures.. 118:5532-5541. 2014
Reaction mechanism of zinc-dependent cytosine deaminase from Escherichia coli: a quantum-chemical study.. 118:5644-5652. 2014
Simultaneous determination of thermal and mutual diffusivity of binary mixtures of n-octacosane with carbon monoxide, hydrogen, and water by dynamic light scattering.. 118:3981-3990. 2014
Measurement and control of pH in the aqueous interior of reverse micelles.. 118:2020-2031. 2014
Self-assembly of an aspartate-rich sequence from the adenovirus fiber shaft: insights from molecular dynamics simulations and experiments.. 118:1765-1774. 2014
Characterizing solution surface loop conformational flexibility of the GM2 activator protein.. 118:10607-10617. 2014
Rheology of disentangled multiwalled carbon nanotubes dispersed in uncured epoxy fluid.. 118:362-371. 2014
Molecular simulations indicate marked differences in the structure of amylin mutants, correlated with known aggregation propensity.. 117:16066-16075. 2013
Water clustering in glassy polymers.. 117:10629-10640. 2013
Reversal of the hofmeister series: specific ion effects on peptides.. 117:8150-8158. 2013
Thermophysical properties of the ionic liquids [EMIM][B(CN)4] and [HMIM][B(CN)4].. 117:8512-8523. 2013
Effect of surfactant and solvent on spin-lattice relaxation dynamics of magnetic nanocrystals.. 117:4399-4405. 2013
Electron transfer mechanism in organometallic molecules studied by subpicosecond extended X-ray absorption fine structure spectroscopy.. 117:4332-4339. 2013
Oriented electrophoretic deposition of GdOCl nanoplatelets.. 117:1585-1591. 2013
Calculating the hydrodynamic volume of poly(ethylene oxylated) single-walled carbon nanotubes and hydrophilic carbon clusters.. 117:343-354. 2013
Structural characteristics of oligomeric DNA strands adsorbed onto single-walled carbon nanotubes.. 117:132-140. 2013
Structural ensemble of an intrinsically disordered polypeptide.. 117:118-124. 2013
DNA base dimers are stabilized by hydrogen-bonding interactions including non-Watson-Crick pairing near graphite surfaces.. 116:12088-12094. 2012
Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.. 116:11234-11246. 2012
Hydrogen bonding and molecular rearrangement in 1,3,5-triamino-2,4,6-trinitrobenzene under compression.. 115:12085-12093. 2011
UV Resonance Raman Study of TTR(105-115) Structural Evolution as a Function of Temperature (vol 115, pg 4088, 2011). 115:9337-9337. 2011
UV resonance Raman study of TTR(105-115) structural evolution as a function of temperature.. 115:4088-4098. 2011
Modest protein-crowder attractive interactions can counteract enhancement of protein association by intermolecular excluded volume interactions.. 115:2683-2689. 2011
Solid-state NMR and density functional theory studies of ionization states of thiamin.. 115:730-736. 2011
Molecular simulation of diffusion of hydrogen, carbon monoxide, and water in heavy n-alkanes.. 115:1429-1439. 2011
Folding of a tryptophan zipper peptide investigated on the basis of the nuclear Overhauser effect and thermal denaturation.. 115:15355-15361. 2011
Protein simulations with an optimized water model: cooperative helix formation and temperature-induced unfolded state collapse.. 114:14916-14923. 2010
Simulation studies on hydrogen sorption and its thermodynamics in covalently linked carbon nanotube scaffold.. 114:13752-13763. 2010
Balance between alpha and beta structures in ab initio protein folding.. 114:8790-8798. 2010
Factors that influence helical preferences for singly charged gas-phase peptide ions: the effects of multiple potential charge-carrying sites.. 114:809-816. 2010
Amyloid-like self-assembly of peptide sequences from the adenovirus fiber shaft: insights from molecular dynamics simulations.. 113:15639-15647. 2009
Using compressibility factor as a predictor of confined hard-sphere fluid dynamics.. 113:13800-13804. 2009
Modeling the phase behavior in mixtures of pharmaceuticals with liquid or supercritical solvents.. 113:6446-6458. 2009
Molecular modeling of imidazolium-based [Tf2N-] ionic liquids: microscopic structure, thermodynamic and dynamic properties, and segmental dynamics.. 113:7211-7224. 2009
Transverse electronic transport in double-stranded DNA nucleotides.. 113:6230-6239. 2009
Diffusion of water in Nafion using time-resolved Fourier transform infrared-attenuated total reflectance spectroscopy.. 113:4257-4266. 2009
Hydrogen storage based on physisorption.. 113:4708-4717. 2009
Investigation of 2P Be- shape resonances using a quadratically convergent complex multiconfigurational self-consistent field method.. 112:16214-16219. 2008
Molecular dynamics simulations of H2 adsorption in tetramethyl ammonium lithium phthalocyanine crystalline structures.. 112:15775-15782. 2008
Frictional properties of surfactant-coated rod-shaped nanoparticles in dry and humid dodecane.. 112:14395-14401. 2008
Re-evaluation of the model-free analysis of fast internal motion in proteins using NMR relaxation.. 112:12095-12103. 2008
Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange reaction.. 112:4172-4181. 2008
Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated complexation.. 112:4182-4193. 2008
Identifying receptor-ligand interactions through an ab initio approach.. 112:1290-1292. 2008
On calculating a polymer's enthalpy of formation with quantum chemical methods.. 111:13869-13872. 2007
Diffusion and sorption of methanol and water in Nafion using time-resolved Fourier transform infrared-attenuated total reflectance spectroscopy.. 111:13221-13230. 2007
Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids.. 111:10054-10063. 2007
Coherent carbon cryogel-ammonia borane nanocomposites for H2 storage.. 111:7469-7472. 2007
Redox characteristics of a de novo quinone protein.. 111:3488-3495. 2007
Mssbauer characterization and in situ monitoring of thermal decomposition of potassium ferrate(VI), K2FeO4 in static air conditions.. 111:4280-4286. 2007
Catalytic activity tuning of a biomimetic HO-FeV=O oxidant for methane hydroxylation by substituents on aromatic rings: theoretical study.. 111:2711-2718. 2007
Electron-attachment resonances of glycine zwitterions from quantum scattering calculations: modeling macrosolvation effects.. 110:26240-26247. 2006
Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene.. 110:22532-22541. 2006
Triboelectrification between smooth metal surfaces coated with self-assembled monolayers (SAMs).. 110:22271-22278. 2006
A tight-binding method for predicting magnetic ordering in Gd-containing solids: Application to GdB2C2.. 110:20290-20296. 2006
Second harmonic generation and confined acoustic phonons in highly excited semiconductor nanocrystals.. 110:19884-19890. 2006
Adsorption and dissociation of H2O2 on Pt and Pt-alloy clusters and surfaces.. 110:17452-17459. 2006
Quantitative link between single-particle dynamics and static structure of supercooled liquids.. 110:18147-18150. 2006
Molecular dynamics simulation of structure, thermodynamic, and dynamic properties of poly(dimethylsilamethylene), poly(dimethylsilatrimethylene) and their alternating copolymer.. 110:16047-16058. 2006
Silver colloid nanoparticles: synthesis, characterization, and their antibacterial activity.. 110:16248-16253. 2006
Longitudinal polarizability of carbon nanotubes.. 110:12860-12864. 2006
Correlating electronic properties of bimetallic surfaces with reaction pathways of C2 hydrocarbons.. 110:11823-11831. 2006
Atomistic nature of transient and steady-state responses. 110:9708-9712. 2006
Atomistic nature of transient and steady-state responses.. 110:9708-9712. 2006
Modeling of the carbon dioxide solubility in imidazolium-based ionic liquids with the tPC-PSAFT equation of state.. 110:9262-9269. 2006
Perturbed chain-statistical associating fluid theory extended to dipolar and quadrupolar molecular fluids.. 110:9252-9261. 2006
Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation.. 110:7688-7694. 2006
Reforming of oxygenates for H2 production: correlating reactivity of ethylene glycol and ethanol on Pt(111) and Ni/Pt(111) with surface d-band center.. 110:1686-1694. 2006
Thermal characterization and sensor applications of one-dimensional nanostructures employing microelectromechanical systems.. 109:22102-22111. 2005
Solvent-extraction and Langmuir-adsorption-based transport in chemically functionalized nanopore membranes.. 109:20887-20894. 2005
Design of oxygen reduction bimetallic catalysts: ab-initio-derived thermodynamic guidelines.. 109:18902-18906. 2005
Effect of crown ether on ion currents through synthetic membranes containing a single conically shaped nanopore.. 109:18400-18407. 2005
Ab initio molecular dynamics simulations of the oxygen reduction reaction on a Pt(111) surface in the presence of hydrated hydronium (H3O)(+)(H2O)2: direct or series pathway?. 109:14896-14907. 2005
Electrostatic contributions to indole-lipid interactions.. 109:13014-13023. 2005
Complexation of Cu(II) Ions with the lowest generation poly(amido-amine)-OH dendrimers: a molecular simulation study.. 109:12480-12490. 2005
Crystallization in thin liquid films induced by shear.. 109:12509-12514. 2005
Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frchet polyaryl ethereal dendrimer and linear PTFE.. 109:10154-10167. 2005
Near-edge X-ray absorption fine structure investigations of order in carbon nanotube-based systems.. 109:8489-8495. 2005
Synthesis, structure, and reactions of stable oxametallacycles from styrene oxide on Ag(111).. 109:2227-2233. 2005
A quasimolecular approach to the conductance of molecule-metal junctions: Theory and application to voltage-induced conductance switching. 108:18414-18420. 2004
A molecular modeling investigation of cation and water siting in crystalline silicotitanates. 108:17560-17570. 2004
Nanometer-size conducting and insulating molecular devices. 108:17879-17885. 2004
Ab initio study of the lowest energy conformers and IR spectra of poly(amidoamine)-G0 dendrimers. 108:15982-15991. 2004
Combined ab initio quantum mechanics and classical molecular dynamics studies of polyphosphazene polymer electrolytes:: Competitive solvation of Li⁺ and LiCF₃SO₃. 108:15694-15702. 2004
Complexation of the lowest generation poly(amidoamine)-NH₂ dendrimers with metal ions, metal atoms, and Cu((II)) hydrates:: An ab initio study. 108:15992-16001. 2004
Change in electronic structure of polyenes due to interaction with polyacenes and with graphitic strips. 108:14870-14875. 2004
Gas-phase conformations of proteolytically derived protein fragments: Influence of solvent on peptide conformation. 108:15321-15331. 2004
Negative differential resistance in metallic and semiconducting clusters. 108:6915-6918. 2004
Spectroscopy and kinetics of a molecular memory with nondestructive readout for use in 2D and 3D storage systems. 108:8652-8658. 2004
Crystalline Structure and Lithium-Ion Channel Formation in Self-Assembled Di-lithium Phthalocyanine: Theory and Experiments. 108:4659-4668. 2004
Roles of Proton and Electric Field in the Electroreduction of O2 on Pt(111) Surfaces: Results of an Ab-Initio Molecular Dynamics Study. 108:4376-4384. 2004
Molecular dynamics simulations of electric field poled nonlinear optical chromophores incorporated in a polymer matrix. 108:588-596. 2004
Multistep reaction processes in epoxide formation from 1-chloro-2-methyl-2-propanol on Ag(110) revealed by TPXPS and TPD experiments. 107:13976-13985. 2003
Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix. 107:13671-13680. 2003
Adsorbate Effects on Structure and Shape of Supported Nanoclusters: A Molecular Dynamics Study. 107:11682-11689. 2003
Optical properties of polymer-based photonic nanocomposite materials. 107:10017-10024. 2003
Adsorption and 2-Dimensional Association of Lithium Alkyl Dicarbonates on the Graphite Surface through O-Li+ (arene) Interactions. 107:5503-5510. 2003
Investigations of the orientation of a membrane peptide by sum frequency spectroscopy. 107:1403-1409. 2003
Rational sidewall functionalization and purification of single-walled carbon nanotubes by solution-phase ozonolysis. 106:12144-12151. 2002
Melting of Bimetallic CuNi Nanoclusters. 106:7225-7236. 2002
Theoretical Insights into the Reductive Decompositions of Propylene Carbonate and Vinylene Carbonate: Density Functional Theory Studies. 106:4486-4495. 2002
Site identification of mixed arrays of Keggin-type heteropolyacids by scanning tunneling microscopy and tunneling spectroscopy. 106:2337-2342. 2002
Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm. 106:2779-2785. 2002
Boron B-12 cluster embedded in graphitic fragments. 105:10546-10553. 2001
Sequential one-electron reduction of Fe(V) to Fe(III) by cyanide in alkaline medium. 105:11529-11532. 2001
Computational Studies of the Interactions of Oxygen with Platinum Clusters. 105:9943-9952. 2001
Experimental and Theoretical Probes of the Structure of Oxametallacycle Intermediates Derived from 1-Epoxy-3-butene on Ag(110). 105:3769-3775. 2001
Electron transport through single molecules: Scattering treatment using density functional and green function theories. 105:471-481. 2001
Structure population in thiol-passivated gold nanoparticles. 104:11013-11018. 2000
Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures. 104:4958-4963. 2000
Stabilities of substituted oxametallacycle intermediates: Implications for regioselectivity of epoxide ring opening and olefin epoxidation. 103:11169-11175. 1999
Intrinsic catalytic cracking activity of hexane over H-ZSM-5, H-beta and H-Y zeolites. 103:818-824. 1999
Mechanism of diethyl ether formation on Ag(110) and its dependence on coadsorbed oxygen species. 103:1144-1151. 1999
Molecular simulation of phase equilibria for water-methane and water-ethane mixtures. 102:8865-8873. 1998
Engineering a molecular model for water phase equilibrium over a wide temperature range. 102:1029-1035. 1998
Density functional theory calculations for simple oxametallacycles: Trends across the periodic table. 102:394-399. 1998
Adsorption and reaction of aldehydes on Pd surfaces. 101:7939-7951. 1997
Ion Solvation in Supercritical Water Based on an Adsorption Analogy. 101:7998-8005. 1997
The SAM Model for Wear Inhibitor Performance of Dithiophosphates on Iron Oxide. 101:7702-7709. 1997
The Reorganization Energy of Cytochrome c Revisited. 101:825-836. 1997
Quantifying the diffusion of a fluid through membranes by double phase encoded remote detection magnetic resonance imaging.. 111:13929-13936.
Experimental and theoretical probes of the structure of oxametallacycle intermediates derived from 1-epoxy-3-butene on Ag(110) 2001

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