Journal of Physical Chemistry B
Journal
-
- Overview
-
- Identity
-
- View All
-
Overview
publication venue for
-
Polarizing Perspectives: Ion- and Dipole-Induced Dipole Interactions Dictate Bulk Nanobubble Stability..
128:7263-7270.
2024
-
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
-
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
-
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
-
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
-
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
Identity
International Standard Serial Number (ISSN)