Results 41 to 50 of about 3,251,153 (369)

Nuclear chemistry: an essential nuclear science [PDF]

Essential Chem
Alexander T. Chemey
openaire   +2 more sources

Direct Observation of Polaritonic Chemistry by Nuclear Magnetic Resonance Spectroscopy.

Angewandte Chemie
Polaritonic chemistry is emerging as a powerful approach to modifying the properties and reactivity of molecules and materials. However, probing how the electronics and dynamics of molecular systems change under strong coupling has been challenging due ...
Bianca Patrahau, Maciej Piejko, Robert J Mayer, Cyril Antheaume, Thitiporn Sangchai, Giulio Ragazzon, A. Jayachandran, É. Devaux, C. Genet, Joseph Moran, T. Ebbesen   +10 more
semanticscholar   +1 more source

Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework [PDF]

Journal of Physical Chemistry A
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to g ...
Rui Li, Qiming Sun, Xing Zhang, Garnet Kin-Lic Chan   +3 more
semanticscholar   +1 more source

Research Advance of Nuclear Chemistry and Radiochemistry in China

He huaxue yu fangshe huaxue
Both nuclear chemistry and radiochemistry are fundamental disciplines，which play a vital role in national nuclear safety and sustainable development of nuclear energy.
Xue-jie SUN, Sheng-dong ZHANG, Kun HUANG, Zhen-hua YU, En-zhao MA, Fa-yuan GANG, Su-liang YANG, Xiu-feng WANG, You-qian DING   +8 more
doaj   +1 more source

Queer in Chem: Q&A with Professor Polly Arnold

Communications Chemistry, 2023
Polly Arnold is a Professor of chemistry at the University of California, Berkeley and Director of the Chemical Sciences Division at Lawrence Berkeley National Laboratory in the US. Polly’s research focuses on exploratory synthetic chemistry.
doaj   +1 more source

Deep-Learning-Guided High-Throughput Evaluation of Ligands for Selective Sr/Cs Coordination

He huaxue yu fangshe huaxue, 2023
From a coordination chemistry perspective, we aimed to advance the knowledge of Sr/Cs separation in the scheme of spent nuclear fuel reprocessing. Based on data mining of crystal structures and deep learning architecture, we summarized and analyzed ...
ZHANG Zhi-yuan, DONG Yue, QIU Yu-qing, BI Ke-xin, HU Kong-qiu, DAI Yi-yang, ZHOU Li, LIU Chong, JI Xu, SHI Wei-qun   +9 more
doaj   +1 more source

Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

, 2004
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett, Coester, Coester, Crawford, D.J. Dean, Dean, Dean, G. Hagen, Guardiola, Hagen, Heisenberg, Helgaker, Hjorth-Jensen, Id Betan, J.R. Gour, K. Kowalski, Kowalski, Kowalski, Kowalski, Kowalski, Kucharski, Kümmel, M. Hjorth-Jensen, M. Włoch, Michel, Monkhorst, Navrátil, Navrátil, Navrátil, P. Piecuch, Paldus, Piecuch, Piecuch, Piecuch, Piecuch, Pieper, Stanton, T. Papenbrock, Čížek, Čížek   +39 more
core   +1 more source

Nuclear Astrophysics [PDF]

, 1998
Nuclear astrophysics is that branch of astrophysics which helps understanding some of the many facets of the Universe through the knowledge of the microcosm of the atomic nucleus.
Arnould, M., Takahashi, K.
core   +3 more sources

Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

Angewandte Chemie, 2017
We present a composite procedure for the quantum‐chemical computation of spin–spin‐coupled 1H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight ...
S. Grimme, Christoph Bannwarth, Sebastian Dohm, A. Hansen, Jana Pisarek, Philipp Pracht, Jakob Seibert, F. Neese   +7 more
semanticscholar   +1 more source

Spatiotemporal dynamics of HSV genome nuclear entry and compaction state transitions using bioorthogonal chemistry and super-resolution microscopy

PLoS Pathogens, 2017
We investigated the spatiotemporal dynamics of HSV genome transport during the initiation of infection using viruses containing bioorthogonal traceable precursors incorporated into their genomes (HSVEdC).
Eiki Sekine, Nora Schmidt, David C. A. Gaboriau, P. O’Hare   +3 more
semanticscholar   +1 more source