Results 121 to 130 of about 4,431,399 (381)

Back to the Future: A roadmap for quantum simulation from vintage quantum chemistry [PDF]

arXiv, 2012
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
arxiv  

Gabedit—A graphical user interface for computational chemistry softwares

Journal of Computational Chemistry, 2011
Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing adapted (to date) to nine computational chemistry software packages.
A. Allouche
semanticscholar   +1 more source

Abnormal Synchronization Between Cortical Delta Power and Ripples in Hippocampal Sclerosis

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Discriminating between epileptogenic and physiological ripples in the hippocampus is important for identifying epileptogenic (EP) zones; however, distinguishing these ripples on the basis of their waveforms is difficult. We hypothesized that the nocturnal synchronization of hippocampal ripples and cortical delta power could be used ...
Takamitsu Iwata, Takufumi Yanagisawa, Ryohei Fukuma, Yuji Ikegaya, Satoru Oshino, Naoki Tani, Hui Ming Khoo, Hidenori Sugano, Yasushi Iimura, Hiroharu Suzuki, Haruhiko Kishima   +10 more
wiley   +1 more source

ChemToolAgent: The Impact of Tools on Language Agents for Chemistry Problem Solving [PDF]

arXiv
To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemToolAgent,
arxiv  

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry.

Journal of Chemical Theory and Computation, 2019
We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs.
Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, S. Meloni, E. Ippoliti, M. P. Bircher, P. Carloni, U. Rothlisberger   +6 more
semanticscholar   +1 more source

From Generalist to Specialist: A Survey of Large Language Models for Chemistry [PDF]

arXiv
Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient for advanced scientific discovery, particularly in chemistry.
arxiv  

A Statistical Mechanical Approach to Combinatorial Chemistry [PDF]

arXiv, 2000
An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of library redesign, or the use previous experiments to guide the design of new experiments, is introduced.
arxiv  

Computational Chemistry for Kids [PDF]

, 2019
This article aims to show that computational chemistry is not exclusively restricted to molecular energy and structure calculations but also includes chemical process control and reaction simulation. By having fun with LEGO and a fundamental knowledge of
Naef, Olivier
core  

Design of a P System based Artificial Graph Chemistry [PDF]

arXiv, 2009
Artificial Chemistries (ACs) are symbolic chemical metaphors for the exploration of Artificial Life, with specific focus on the origin of life. In this work we define a P system based artificial graph chemistry to understand the principles leading to the evolution of life-like structures in an AC set up and to develop a unified framework to ...
arxiv  

FAIR and Structured Data: A Domain Ontology Aligned with Standard‐Compliant Tensile Testing

Advanced Engineering Materials, EarlyView.
The digitalization in materials science and engineering is discussed, emphasizing the importance of digital workflows and ontologies in managing diverse experimental data. Challenges such as quality assurance and data interoperability are tackled with semantic web technologies, focusing and introducing the tensile test ontology (TTO).
Markus Schilling, Bernd Bayerlein, Philipp von Hartrott, Jörg Waitelonis, Henk Birkholz, Pedro Dolabella Portella, Birgit Skrotzki   +6 more
wiley   +1 more source