The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter | CU Experts

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The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling. 2024
Water-Hydrocarbon Interactions in Anionic Pyrene Monohydrate 2024
Type Label Framework for Bonded Force Fields in LAMMPS 2024
Biophysical Rationale for the Selective Inhibition of PTP1B over TCPTP by Nonpolar Terpenoids 2023
Influence of Backbone Regioregularity on the Optoelectronic and Mechanical Response of Conjugated Polyelectrolyte-Based Hydrogels 2023
Obtaining and Characterizing Stable Bicontinuous Cubic Morphologies and Their Nanochannels in Lyotropic Liquid Crystal Membranes 2022
Allosteric Inhibition of PTP1B by a Nonpolar Terpenoid 2022
Thermal Insolubilization of Electrically n-Doped Films Achieved Using 7-Alkoxy-Benzocyclobutene-Substituted Fullerene and Dopant Molecules 2022
Directed Evolution of a Bright Variant of mCherry: Suppression of Nonradiative Decay by Fluorescence Lifetime Selections 2022
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. LiquidStructure from Combined Molecular Dynamics Simulation and Experimental Studies (vol 125, pg 4501, 2021) 2022
Surface Structure of Alkyl/Fluoroalkylimidazolium Ionic-Liquid Mixtures 2022
Cylindrical Confinement of Nanocolloidal Cholesteric Liquid Crystal 2021
Insulin Fibril Formation Caused by Mechanical Shock and Cavitation 2021
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies 2021
Fabrication and Electric Field-Driven Active Propulsion of Patchy Microellipsoids 2021
Using Deposition Rate and Substrate Temperature to Manipulate Liquid Crystal-Like Order in a Vapor-Deposited Hexagonal Columnar Glass 2021
Stable Glasses of Organic Semiconductor Resist Crystallization 2021
Morphology of Lyotropic Myelin Figures Stained with a Fluorescent Dye 2020
Active-Site Environmental Factors Customize the Photophysics of Photoenzymatic Old Yellow Enzymes 2020
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory 2020
Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes 2020
Quantitative Analysis of Doping-Induced Polarons and Charge-Transfer Complexes of Poly(3-hexylthiophene) in Solution 2020
Molecular Orientation for Vapor-Deposited Organic Glasses Follows Rate-Temperature Superposition: The Case of Posaconazole 2020
Modeling the Mechanics of Polymer Chains with Deformable and Active Bonds 2020
Carotenoid Nuclear Reorganization and Interplay of Bright and Dark Excited States 2019
Chemically Selective Transport in a Cross-Linked H_II Phase Lyotropic Liquid Crystal Membrane 2019
The JPC Periodic Table 2019
Intramolecular Fluorescent Protein Association in a Class of Zinc FRET Sensors Leads to Increased Dynamic Range 2019
Understanding the Nanoscale Structure of Inverted Hexagonal Phase Lyotropic Liquid Crystal Polymer Membranes 2019
Renewable Hydride Donors for the Catalytic Reduction of CO₂: A Thermodynamic and Kinetic Study 2018
Inhibition of the Exoglucanase Cel7A by a Douglas-Fir-Condensed Tannin 2018
Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association 2018
Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy 2018
Mechanism of Competitive Inhibition and Destabilization of Acidothermus cellulolyticus Endoglucanase 1 by Ionic Liquids 2017
Mechanism of competitive inhibition and destabilization of Acidothermus; Cellulolyticus Endoglucanase 1 by ionic liquids 2017
Mechanism of competitive inhibition and destabilization of Acidothermus; Cellulolyticus Endoglucanase 1 by ionic liquids 2017
Effect of Conformational Chirality on Optical Activity Observed in a Smectic of Achiral, Bent-Core Molecules 2017
Aminopolymer Mobility and Support Interactions in Silica-PEI Composites for CO₂ Capture Applications: A Quasielastic Neutron Scattering Study 2017
Nanosegregation and Structuring in the Bulk and at the Surface of Ionic-Liquid Mixtures 2017
Dihydropteridine/Pteridine as a 2H⁺/2e^- Redox Mediator for the Reduction of CO₂ to Methanol: A Computational Study 2017
Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes 2017
Study of the Impact of Polyanions on the Formation of Lipid Bilayers on Top of Polyelectrolyte Multilayers with Poly(allylamine hydrochloride) as the Top Layer 2017
The Dynamics of Water in Porous Two-Dimensional Crystals 2017
Phototropic Guest-Host Liquid Crystal Systems: Environmental Effects on Naphthopyran Kinetics 2016
Solvation Dynamics in Water: 2. Energy Fluxes on Excited- and Ground-State Surfaces 2016
The Partitioning of Small Aromatic Molecules to Air-Water and Phospholipid Interfaces Mediated by Non-Hydrophobic Interactions 2016
Acetylation of Surface Lysine Groups of a Protein Alters the Organization and Composition of Its Crystal Contacts 2016
Lytic Polysaccharide Monooxygenases ScLPMO10B and ScLPMO10C Are Stable in Ionic Liquids As Determined by Molecular Simulations 2016
How Acidic Is Carbonic Acid? 2016
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics 2016
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path 2016
Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols 2015
Interaction of L-Phenylalanine with a Phospholipid Monolayer at the Water-Air Interface 2015
Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels 2015
Photoinduced Carrier Generation and Recombination Dynamics of a Trilayer Cascade Heterojunction Composed of Poly(3-hexylthiophene), Titanyl Phthalocyanine, and C₆₀ 2015
Solvation Dynamics in Liquid Water. 1. Ultrafast Energy Fluxes 2015
The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids 2015
Time and Frequency-Domain Measurement of Ground-State Recovery Times in Red Fluorescent Proteins 2015
Kinetic and Thermodynamic Origins of Osmolyte-Influenced Nucleic Acid Folding 2015
Excited State Electronic Landscape of mPlum Revealed by Two-Dimensional Double Quantum Coherence Spectroscopy 2015
Solvent-Induced O-H Vibration Red-Shifts of Oxygen-Acids in Hydrogen-Bonded O-H...Base Complexes 2015
Solvent-Induced Red-Shifts for the Proton Stretch Vibrational Frequency in a Hydrogen-Bonded Complex. 1. A Valence Bond-Based Theoretical Approach 2014
Hydrogen Bond Flexibility Correlates with Stokes Shift in mPlum Variants 2014
The Tunable Hydrophobic Effect on Electrically Doped Graphene 2014
Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy(2)(HOO)(RuORuIV)-O-IV(OH)bpy(2)](4+) -> [bpy(2)(O-2(-))(RuORuIII)-O-IV(OH2)bpy(2)](4+) 2013
Two-Dimensional GIWAXS Reveals a Transient Crystal Phase in Solution-Processed Thermally Converted Tetrabenzoporphyrin 2013
Modeling Spatial Correlation of DNA Deformation: DNA Allostery in Protein Binding 2013
Mediating Electrostatic Binding of 1-Butyl-3-methylimidazolium Chloride to Enzyme Surfaces Improves Conformational Stability 2013
Toward Designed Singlet Fission: Solution Photophysics of Two Indirectly Coupled Covalent Dimers of 1,3-Diphenylisobenzofuran 2013
Ultrafast Librational Relaxation of H2O in Liquid Water 2013
A Microscopic Model of Singlet Fission 2012
Configurational Preferences of Arylamide alpha-Helix Mimetics via Alchemical Free Energy Calculations of Relative Binding Affinities 2012
Pressure-Induced Changes in the Fluorescence Behavior of Red Fluorescent Proteins 2012
Hydrophobic Collapse of a Stearic Acid Film by Adsorbed L-Phenylalanine at the Air-Water Interface 2012
Dynamical Behavior Near a Liquid-Liquid Phase Transition in Simulations of Supercooled Water 2011
Homeotropic Alignment and Director Structures in Thin Films of Triphenylamine-Based Discotic Liquid Crystals Controlled by Supporting Nanostructured Substrates and Surface Confinement 2011
Electronic and Optical Properties of 4H-Cyclopenta[2,1-b center dot 3,4-b ']bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and Experimental Comparison 2010
Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling 2010
Phospholipid Diffusion at the Oil-Water Interface 2010
Self-Assembly of Linactants: Micelles and Lyotropic Liquid Crystals in Two Dimensions 2010
Cross-Linked Bioreducible Layer-by-Layer Films for Increased Cell Adhesion and Transgene Expression 2010
Water Hydrogen Bond Dynamics in Aqueous Solutions of Amphiphiles 2010
Water Hydrogen-Bond Dynamics around Amino Acids: The Key Role of Hydrophilic Hydrogen-Bond Acceptor Groups 2010
Electronic Properties of the 2,6-Diiododithieno[3,2-b:2 ',3 '-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study 2010
Linear and Nonlinear Spectroscopy of a Porphyrin-Squaraine-Porphyrin Conjugated System 2009
Mechanism of Cdc25B Phosphatase with the Small Molecule Substrate p-Nitrophenyl Phosphate from QM/MM-MFEP Calculations 2009
Water Modeled As an Intermediate Element between Carbon and Silicon 2009
Why Water Reorientation Slows without Iceberg Formation around Hydrophobic Solutes 2009
On the Molecular Mechanism of Water Reorientation 2008
On the residence time for water in a solute hydration shell: Application to aqueous halide solutions 2008
The subdiffusive targeting problem 2008
Autobiography of James T. (Casey) Hynes 2008
Heterogeneous nucleation of nitric acid trihydrate on clay minerals: Relevance to Type Ia polar stratospheric clouds 2008
Ion chemistry of 1H-1,2,3-Triazole 2008
Oxidation of organic films by beams of hydroxyl radicals 2008
Vibrational spectroscopy of perfluorocarboxylic acids from the infrared to the visible regions 2008
Accurate and efficient corrections for missing dispersion interactions in molecular Simulations 2007
Fatty-acid monolayers at the nematic/water interface: Phases and liquid-crystal alignment 2007
Multiple time scales in solvation dynamics of DNA in aqueous solution: The role of water, counterions, and cross-correlations 2006
III-V nitride epilayers for photoelectrochemical water splitting: GaPN and GaAsPN 2006
Influence of surface area on charge transport and recombination in dye-sensitized TiO2 solar cells. 2006
Kinetics of PL quenching during single-walled carbon nanotube rebundling and diameter-dependent surfactant interactions 2006
Nanocrystalline TiO₂ solar cells sensitized with InAs quantum dots 2006
Photoinduced charge carrier generation in a poly(3-hexylthiophene) and methanofullerene bulk heterojunction investigated by time-resolved terahertz spectroscopy 2006
Self-assembly of linear arrays of semiconductor nanoparticles on carbon single-walled nanotubes 2006
Small molecule chemisorption on indium-tin oxide surfaces: enhancing probe molecule electron-transfer rates and the performance of organic light-emitting diodes 2006
Time-resolved photoconductivity of PbSe nanocrystal arrays 2006
Autobiography and Scientific History of Arthur J. Nozik 2006
Dynamics of alkyl ammonium intercalants within organically modified montmorillonite: Dielectric relaxation and ionic conductivity 2006
Entropy of water in the hydration layer of major and minor grooves of DNA 2006
Electron Transfer Driven by Proton Fluctuations in a Hydrogen-Bonded Donor−Acceptor Assembly 2006
Mechanistic study of the electrochemical oxygen reduction reaction on Pt(111) using density functional theory 2006
Hyperthermal reactions of O and O-2 with a hydrocarbon surface: Direct C-C bond breakage by O and H-atom abstraction by O-2 2006
Depth and angular profiles of inelastic low-energy electron scattering in condensed molecular samples 2006
Dependence of band offset and open-circuit voltage on the interfacial interaction between TiO₂ and carboxylated polythiophenes 2006
Effect of a coadsorbent on the performance of dye-sensitized TiO2 solar cells: shielding versus band-edge movement. 2005
Theoretical study of the first acid dissociation of H2SO4 at a model aqueous surface 2005
Charge separation in heterostructures of InP nanocrystals with metal particles 2005
Quenching of semiconductor quantum dot photoluminescence by a pi-conjugated polymer 2005
Structure and electrocatalysis of sputtered RuPt thin-film electrodes 2005
Local atomic structure of partially ordered NiMn in NiMn/NiFe exchange coupled layers: 1. XAFS measurements and structural refinement 2005
Spatially anisotropic etching of graphite by hyperthermal atomic oxygen 2005
Absorption cross-section and related optical properties of colloidal InAs quantum dots 2005
Theoretical study of the adsorption and dissociation of oxygen on Pt(111) in the presence of homogeneous electric fields 2005
Electron and hole transfer from indium phosphide quantum dots 2005
Atomic charges for classical simulations of polar systems 2004
Quantum chemistry based statistical mechanical model of hydrogen desorption from Si(100)-2 x 1, Ge(100)-2 x 1, and SiGe alloy surfaces 2004
Atomic layer deposition of HfO₂ using alkoxides as precursors 2004
Mesostructured silica/block copolymer composites as hosts for optically limiting tetraphenylporphyrin dye molecules 2004
Off-lattice simulation of multifunctional monomer polymerizations: Effects of monomer mobility, structure, and functionality on structural evolution at low conversion 2004
Electron-transport properties and use in organic light-emitting diodes of a bis(dioxaborine)fluorene derivative 2004
Limitations of essential-state models for the description of two-photon absorption processes: The example of bis(dioxaborine)-substituted chromophores 2004
Trends in optical nonlinearity and thermal stability in electrooptic chromophores based upon the 3-(dicyanomethylene)-2,3-dihydrobenzothiopene-1, 1-dioxide acceptor 2004
A density functional theory study on the effect of Ge alloying on hydrogen desorption from SiGe alloy surfaces 2004
A quantum chemical study of the atomic layer deposition of Al2O3 using AlCl3 and H2O as precursors 2004
Observation of Proton-Coupled Electron Transfer by Transient Absorption Spectroscopy in a Hydrogen-Bonded, Porphyrin Donor−Acceptor Assembly 2004
Oxygen Permeability of Fully Condensed Lipid Monolayers 2004
Mode-selective optical Kerr effect spectroscopy 2004
Chemical imaging of photoresists with coherent anti-Stokes Raman scattering (CARS) microscopy 2004
Electron transfer dynamics in quantum dot/titanium dioxide composites formed by in situ chemical bath deposition 2003
Reactions of nitriles at semiconductor surfaces 2003
Photoenhancement of luminescence in colloidal CdSe quantum dot solutions 2003
Quantum chemical study of zirconium oxide deposition on the Si(100)-(2x1) surface 2003
Editorial note to the Arnim Henglein Festschrift 2003
Controlled synthesis and assembly of FePt nanoparticles 2003
Reactions of cyclic aliphatic and aromatic amines on Ge(100)-2x1 and Si(100)-2x1 2003
Rate and mechanisms for water exchange around Li+(aq) from MD simulations 2003
Isothermal desorption kinetics of crystalline H₂O, H₂¹⁸O, and D₂O ice multilayers 2003
Electron relaxation in colloidal InP quantum dots with photogenerated excitons or chemically injected electrons 2003
Theoretical study of the adsorption of acetylene on the (111) surfaces of Pd, Pt, Ni, and Rh 2003
Excitation energy dependent efficiency of charge carrier relaxation and photoluminescence in colloidal InP quantum dots 2002
Electron and hole adducts formed in illuminated InP colloidal quantum dots studied by electron paramagnetic resonance 2002
Effects of solvent quality during polymerization on network structure of cross-linked methacrylate copolymers 2002
Density functional theory study of atomic nitrogen on the Si(100)-(2 x 1) surface 2002
Continuous-wave and time-resolved optically detected magnetic resonance studies of nonetched/etched InP nanocrystals 2002
A theoretical analysis of the sum frequency generation spectrum of the water surface. II. Time-dependent approach 2002
Example of a thermodynamically controlled reaction on a semiconductor surface: Acetone on Ge(100)-2 x 1 2001
Topological disorder and reactivity of borosilicate glasses: Quantum chemical calculations and O-17 and B-11 NMR study 2001
DFT study of the adsorption of chlorosilanes on the Si(100)-2 x 1 surface 2001
Synthesis and characterization of a poly(1,3-dithienylisothianaphthene) derivative for bulk heterojunction photovoltaic cells 2001
The formation of epoxides from reactions of oxametallacycles on Ag(110): A density functional theory study 2001
A statistical kinetic model for the bulk degradation of PLA-b-PEG-b-PLA hydrogel networks:: Incorporating network non-idealities 2001
A generalized bulk-degradation model for hydrogel networks formed from multivinyl cross-linking molecules 2001
Origin of the Metallization of c-Axis Resistivity upon Iodine Intercalation into Bi₂Sr₂CaCu₂O₈₊_δ 2001
Experimental and theoretical probes of the structure of oxametallacycle intermediates derived from 1-epoxy-3-butene on Ag(110) 2001
Effect of a methyl-protecting group on the adsorption of pyrrolidine on Si(100)-2 x 1 2001
Core-shell quantum dots of lattice-matched ZnCdSe₂ shells on InP cores:: Experiment and theory 2000
Evolution of a steady state island size distribution during self-assembled monolayer dissolution 2000
A statistical kinetic model for the bulk degradation of PLA-b-PEG-b-PLA hydrogel networks 2000
Polymorphism in phthalocyanine thin films:: Mechanism of the α-β transition 2000
Addition spectra of quantum dots: the role of dielectric mismatch 2000
Mechanism governing microparticle morphology during precipitation by a compressed antisolvent: Atomization vs nucleation and growth 2000
Ab initio study of adsorption and decomposition of NH₃ on Si(100)-(2x1) 2000
Electron transfer reactions of hydrophobic metallocenes with aqueous redox couples at liquid-liquid interfaces. 1. Solvent, electrolyte, partitioning, and thermodynamic issues 2000
Stabilities of substituted oxametallacycle intermediates: Implications for regioselectivity of epoxide ring opening and olefin epoxidation 1999
A wave packet model for electron transfer and its implications for the semiconductor-liquid interface 1999
Cycloaddition of cyclopentadiene and dicyclopentadiene on Si(100)-2x1: Comparison of monomer and dimer adsorption 1999
Effect of HNO3 and HCl on HDO diffusion on crystalline D2O ice multilayers 1999
Femtosecond IR study of excited-state relaxation and electron-injection dynamics of Ru(dcbpy)₂(NCS)₂ in solution and on nanocrystalline TiO₂ and Al₂O₃ thin films 1999
Fast electron transfer across semiconductor-molecule interfaces: GaAs/Co(Cp)(2)(+/0) 1999
Allen J. Bard Festschrift - A personal note 1998
Optical, electronic, and structural properties of uncoupled and close-packed arrays of InP quantum dots 1998
Adsorption of H₂O on a single-crystal α-Al₂O₃(0001) surface 1998
A conformational phase transition in a Langmuir film of an amphiphilic azacrown 1998
Dynamics of electron injection in nanocrystalline titanium dioxide films sensitized with [Ru(4,4′-dicarboxy-2,2′-bipyridine)₂(NCS)₂] by infrared transient absorption 1998
High-energy excitonic transitions in CdSe quantum dots 1998
Photopumping in liquid membranes containing photoactive carriers 1998
Photomodulation of transport rates in liquid membranes containing photoactive carriers 1998
Infrared resonant desorption of H2O from ice multilayers 1998
Experimental studies of vapor-deposited water-ice firms using grazing-angle FTIR-reflection absorption spectroscopy 1997
Molecular mechanism of HCl acid ionization in water: Ab initio potential energy surfaces and Monte Carlo simulations 1997
Kinetics of self-assembled monolayer growth explored via submonolayer coverage of incomplete films 1997
Electron transfer rate constants for majority electrons at GaAs and GaInP2 semiconductor-liquid interfaces 1997
Photomodulation and photopumping in membranes containing carriers optimized for facilitated transport in the dark 1997
Water core within perfluoropolyether-based microemulsions formed in supercritical carbon dioxide 1997
Diffusion of HDO into single-crystal (H2O)-O-16 ice multilayers: Comparison with (H2O)-O-18 1997
Size-dependent spectroscopy of InP quantum dots 1997
Charge recombination in dye-sensitized nanocrystalline TiO2 solar cells 1997
Heinz Gerischer - March 31, 1919 September 14, 1994 1997
Heinz Gerischer - March 31, 1919 September 14, 1994 - Biography 1997
Theoretical studies of electron transfer and electron localization at the semiconductor-liquid interface 1997
A Personal Note 1997
Gerischer, Heinz-March 31, 1919 September 14, 1994 1997
Gerischer, Heinz-March 31, 1919 September 14, 1994-Biography 1997

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