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JournalISSN: 1520-5207

Journal of Physical Chemistry B

About: Journal of Physical Chemistry B is an academic journal. The journal publishes majorly in the area(s): Molecular dynamics & Adsorption. It has an ISSN identifier of 1520-5207. Over the lifetime, 44802 publication(s) have been published receiving 2150444 citation(s).

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Journal ArticleDOI: 10.1021/JP973084F
Abstract: New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (bonding) and interaction (nonbonding) terms of the force field and among the solvent−solvent, solvent−solute, and solute−solute interactions. Optimization of the internal parameters used experimental gas-phase geometries, vibrational spectra, and torsional energy surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized with respect to data for N-methylacetamide and the alanine dipeptide. The interaction parameters, particularly the atomic charges, were determined by fitting ab initio interaction energies and geometries of complexes between water and model compounds that represented the backbone and the various side chains. In addition, dipole moments, experimental heats and free energies of vaporization, solvation and sublimation, molecular volume...

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Topics: Ab initio (59%), Force field (chemistry) (53%), Solvation (53%) ...read more

12,333 Citations


Journal ArticleDOI: 10.1021/JP026731Y
Abstract: The optical properties of metal nanoparticles have long been of interest in physical chemistry, starting with Faraday's investigations of colloidal gold in the middle 1800s. More recently, new lithographic techniques as well as improvements to classical wet chemistry methods have made it possible to synthesize noble metal nanoparticles with a wide range of sizes, shapes, and dielectric environments. In this feature article, we describe recent progress in the theory of nanoparticle optical properties, particularly methods for solving Maxwell's equations for light scattering from particles of arbitrary shape in a complex environment. Included is a description of the qualitative features of dipole and quadrupole plasmon resonances for spherical particles; a discussion of analytical and numerical methods for calculating extinction and scattering cross-sections, local fields, and other optical properties for nonspherical particles; and a survey of applications to problems of recent interest involving triangula...

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Topics: Scattering (53%), Nanoparticle (52%), Light scattering (52%) ...read more

8,366 Citations


Open accessJournal ArticleDOI: 10.1021/JP810292N
Abstract: We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute−solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonho...

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Topics: Solvation (67%), Implicit solvation (65%), Solvation shell (62%) ...read more

8,293 Citations


Journal ArticleDOI: 10.1021/JP047349J
Abstract: We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias. This allowed us to identify the origin of the overpotential found for this reaction. Adsorbed oxygen and hydroxyl are found to be very stable intermediates at potentials close to equilibrium, and the calculated rate constant for the activated proton/electron transfer to adsorbed oxygen or hydroxyl can account quantitatively for the observed kinetics. On the basis of a database of calculated oxygen and hydroxyl adsorption energies, the trends in the oxygen reduction rate for a large number of different transition and noble metals can be accounted for. Alternative reaction mechanisms involving proton/electron transfer to ...

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Topics: Overpotential (59%), Reaction rate constant (57%), Oxygen (53%) ...read more

5,473 Citations


Journal ArticleDOI: 10.1021/JP971091Y
Abstract: We report a synthesis of highly luminescent (CdSe)ZnS composite quantum dots with CdSe cores ranging in diameter from 23 to 55 A. The narrow photoluminescence (fwhm ≤ 40 nm) from these composite dots spans most of the visible spectrum from blue through red with quantum yields of 30−50% at room temperature. We characterize these materials using a range of optical and structural techniques. Optical absorption and photoluminescence spectroscopies probe the effect of ZnS passivation on the electronic structure of the dots. We use a combination of wavelength dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, small and wide angle X-ray scattering, and transmission electron microscopy to analyze the composite dots and determine their chemical composition, average size, size distribution, shape, and internal structure. Using a simple effective mass theory, we model the energy shift for the first excited state for (CdSe)ZnS and (CdSe)CdS dots with varying shell thickness. Finally, we characterize the...

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Topics: Quantum dot (58%), Photoluminescence (53%), Spectroscopy (51%)

4,140 Citations


Performance
Metrics
No. of papers from the Journal in previous years
YearPapers
20211,234
20201,144
20191,096
20181,240
20171,149
20161,335

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Journal's top 5 most impactful authors

Michael D. Fayer

48 papers, 2K citations

Nilmoni Sarkar

39 papers, 1.2K citations

Gregory A. Voth

38 papers, 3.5K citations

Pavel Jungwirth

37 papers, 2.3K citations

Richard G. Compton

37 papers, 1.1K citations

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