Results 51 to 60 of about 2,575,718 (291)
Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program
, 2022 The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond-dissociating molecules, polyradicals, to large conjugated molecules and ...
Yinxuan, Song +9 more
core +1 more source
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Journal of Chemical Physics, 2020 PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation ...
Daniel G. A. Smith +34 more
semanticscholar +1 more source
FEBS Open Bio, EarlyView.Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley +1 more source
, 2023 <p>CUDA Quantum is now available <a href="https://pypi.org/project/cuda-quantum/">on PyPI</a>! For the initial PyPI release, the NVIDIA multi-gpu and tensornet backends are not yet included. Check out our Docker images <a href="https:
The CUDA Quantum development team
core +1 more source
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics, 2014 A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years.
Y. Shao +156 more
semanticscholar +1 more source
Band Representations and Topological Quantum Chemistry [PDF]
Annual Review of Condensed Matter Physics, 2020 In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.
Jennifer Cano, B. Bradlyn
semanticscholar +1 more source
FEBS Open Bio, EarlyView.This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill +4 more
wiley +1 more source
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions [PDF]
Nature Communications, 2019 Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do not ...
Kristof T. Schütt +4 more
semanticscholar +1 more source
FEBS Open Bio, EarlyView.The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong +3 more
wiley +1 more source