publication venue for

• Electrostatic Work Causes Unexpected Reactivity in Ionic Photoredox Catalysts in Low Dielectric Constant Solvents 2025
• Isomerism and Solvent Interaction in Octamethyl Calix[4]pyrrole Complexed with Formate 2025
• 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
• Excited State Vibrational Dynamics Reveals a Photocycle That Enhances the Photostability of the TagRFP-T Fluorescent Protein 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
• Conformational Dynamics of mCherry Variants: A Link between Side-Chain Motions and Fluorescence Brightness 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
• Temperature-Dependent Fluorescence of mPlum Fluorescent Protein from 295 to 20 K 2022
• Surface Structure of Alkyl/Fluoroalkylimidazolium Ionic-Liquid Mixtures 2022
• Photophysical Engineering of Fluorescent Proteins: Accomplishments and Challenges of Physical Chemistry Strategies 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
• Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses 2021
• Solubility Behavior of CO₂ in Ionic Liquids Based on Ionic Polarity Index Analyses 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
• 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
• Theoretical Study of Water Oxidation by the Ruthenium Blue Dimer. II. Proton Relay Chain Mechanism for the Step [bpy₂(HOO)Ru^IVORu^IV(OH)bpy₂]⁴⁺ → [bpy₂(O₂^-)Ru^IVORu^III(OH₂)bpy₂]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
• 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
• 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
• 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 Bi₂Sr₂CaCu₂O_8+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