Noncovalent interactions hold the key to understanding many chemical, biological, and technological problems. Describing these noncovalent interactions accurately, including their positions in real space, constitutes a first step in the process of decoupling the complex balance of forces that define noncovalent interactions. Because of the size of macromolecules, the most common approach has been to assign van der Waals interactions (vdW), steric clashes (SC), and hydrogen bonds (HBs) based on pairwise distances between atoms according to their vdW radii. We recently developed an alternative perspective, derived from the electronic density: the non-covalent interactions (NCI) index [J. Am. Chem. Soc. 2010, 132, 6498]. This index has the dual advantages of being generally transferable to diverse chemical applications and being very fast to compute, since it can be calculated from promolecular densities. Thus, NCI analysis is applicable to large systems, including proteins and DNA, where analysis of noncova...

/pdf/nciplot-a-program-for-plotting-noncovalent-interaction-5bhkffn4zn.pdf

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

https://th.fhi-berlin.mpg.de/site/uploads/Publications/CPC-180-2175-2009.pdf

Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals

Acknowledgements 1. Introduction 2. Electromagnetic wave propagation 3. The absorption of light 4. Specular reflection 5. Single particle scattering: perfect spheres 6. Single particle scattering: irregular particles 7. Propagation in a nonuniform medium: the equation of radiative transfer 8. The bidirectional reflectance of a semi-infinite medium 9. The opposition effect 10. A miscellany of bidirectional reflectances and related quantities 11. Integrated reflectances and planetary photometry 12. Photometric effects of large scale roughness 13. Polarization 14. Reflectance spectroscopy 15. Thermal emission and emittance spectroscopy 16. Simultaneous transport of energy by radiation and conduction Appendix A. A brief review of vector calculus Appendix B. Functions of a complex variable Appendix C. The wave equation in spherical coordinates Appendix D. Fraunhoffer diffraction by a circular hole Appendix E. Table of symbols Bibliography Index.

Theory of Reflectance and Emittance Spectroscopy

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

We present a trace formula for an index over the spectrum of four dimensional superconformal field theories on S
 3 ×  time. Our index receives contributions from states invariant under at least one supercharge and captures all information – that may be obtained purely from group theory – about protected short representations in 4 dimensional superconformal field theories. In the case of the $${\mathcal N}=4$$
 theory our index is a function of four continuous variables. We compute it at weak coupling using gauge theory and at strong coupling by summing over the spectrum of free massless particles in AdS
 5 × S
 5 and find perfect agreement at large N and small charges. Our index does not reproduce the entropy of supersymmetric black holes in AdS
 5, but this is not a contradiction, as it differs qualitatively from the partition function over supersymmetric states of the $${\mathcal N}=4$$
 theory. We note that entropy for some small supersymmetric AdS
 5 black holes may be reproduced via a D-brane counting involving giant gravitons. For big black holes we find a qualitative (but not exact) agreement with the naive counting of BPS states in the free Yang Mills theory. In this paper we also evaluate and study the partition function over the chiral ring in the $${\mathcal N}=4$$
 Yang Mills theory.

An Index for 4 dimensional super conformal theories

Mathematical methods for physicists

Popular Tasks used by Researchers

How can I help with your research?

Get more enhanced response by uploading the PDFs you want me to reference.

No relevant PDFs in your library

SciSpace is the AI research assistant for academics. Run systematic literature reviews on 280M+ papers, and write papers with cited sources. Trusted by 1M+ students, PhDs & researchers.

SciSpace | AI for Research

We encountered an error while loading the panel. Please try refreshing the page.

Something went wrong

Analyze PDFs

Code & Manuscripts

Funding & Grants

Literature & Patents

Medical & Clinical Data

Systematic Review

Visualize & Present

Web & Data

Build a Google Scholar-like website for your research.

Build a website

Create charts and images for your research

Create a Chart

Write a paper for submission to a journal

Draft a manuscript

Patent Search

Design eye-catching scientific posters in minutes.

Scientific Poster Generation

Systematic Literature Review

Anyone with the link can view this chat. You can switch it back to private anytime.

One task is running at the moment. Your messages will be shown right after.

Drag and drop or click here to browse

Loved by <highlight>1 million+</highlight> researchers

Extract a list of specific topics and their sources from unstructured text

Topics

Compare and analyze relevant papers that matches with your search

Papers

Get insights from PDFs and bookmarked papers from your library

My library

Recent searches

Try searching for:

Catch AI-generated content in scholarly and non-scholarly content

{ai} Detector

Ai Writer

Get PDF Summaries, highlighted text explanations 

Chat with PDF

Effortlessly create in-text citations and bibliographies in APA and 2,500 other formats

Citation generator

Get explanations, summaries, and answers on academic papers

Ease up your research workflow with {scispace}'s cohort of exciting AI tools

Elevate your academic writing skills and convey your ideas the way you want

Paraphraser

Explore our range of reading and writing tools

Your file is being prepared and should be ready in a few minutes. If it's a large file, it might take a bit longer. You can close this window, and we'll email you the file when it's done.

You have reached a maximum limit of <strong>{limit}</strong> columns in the table. Remove at least <strong>1</strong> column to add or create another one.

Arfken Weber

Author Tools

Chat about Author

Papers

Mathematical methods for physicists