Results 81 to 90 of about 4,431,399 (381)

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

Education Sciences, 2022
Computational and atmospheric chemistry are two important branches of contemporary chemistry. With the present topical nature of climate change and global warming, it is more crucial than ever that students are aware of and exposed to atmospheric ...
Eleanor J. Stelz-Sullivan, Barbara Marchetti, Tolga Karsili   +2 more
doaj   +1 more source

Limitations of Hartree-Fock with quantum resources [PDF]

, 2020
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem is a natural target. While quantum computers and quantum simulation offer many prospects for the future of modern
arxiv   +1 more source

Clinical significance of stratifying prostate cancer patients through specific circulating genes

Molecular Oncology, EarlyView.
We tested a specific panel of genes representative of luminal, neuroendocrine and stem‐like cells in the blood of prostate cancer patients, showing predictive value from diagnosis to late stages of disease. This approach allows monitoring of treatment responses and outcomes at specific time points in trajectories.
Seta Derderian, Edouard Jarry, Arynne Santos, Quentin Vesval, Lucie Hamel, Rafael Sanchez‐Salas, Alexis Rompré‐Brodeur, Wassim Kassouf, Raghu Rajan, Fadi Brimo, Marie Duclos, Armen Aprikian, Simone Chevalier   +12 more
wiley   +1 more source

Searching for stable fullerenes in space with computational chemistry

, 2019
We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms.
Cami, Jan, Candian, Alessandra, MacIsaac, Heather, Peeters, Els, Rachid, Marina Gomes, Staroverov, Viktor N.   +5 more
core   +1 more source

Computational Chemistry on a Budget - Supporting Drug Discovery with Limited Resources.

Journal of Medicinal Chemistry, 2020
An increasing number of new drugs have their origin in small biotech or academia. In contrast to big pharma, these environments are often more limited in terms of resources and this necessitates different approaches to the drug discovery process. In this
H. Willems, Stephane De Cesco, F. Svensson   +2 more
semanticscholar   +1 more source

Computational Chemistry for Chemistry Educators

The Journal of Computational Science Education, 2010
In this paper we describe an ongoing project where the goal is to develop competence and confidence among chemistry faculty so they are able to utilize computational chemistry as an effective teaching tool. Advances in hardware and software have made research-grade tools readily available to the academic community.
Shawn C. Sendlinger, Clyde R. Metz
openaire   +3 more sources

Analysis of comprehensive genomic profiling of solid tumors with a novel assay for broad analysis in clinical diagnostics

Molecular Oncology, EarlyView.
In molecular cancer diagnostics, comprehensive genomic profiling (CGP) is going to replace the small NGS panels since it provides all clinically relevant somatic variants as well as genomic biomarkers with clinical value. Here, we compared two CGP assays and demonstrate that the choice for diagnostic implementation will depend on the specific ...
Guy Froyen, Pieter‐Jan Volders, Ellen Geerdens, Severine Berden, Joni Van der Meulen, Aaron De Cock, Stefanie Vermeire, Jacques Van Huysse, Marie de Barsy, Gabriela Beniuga, Wendy W. J. de Leng, Anne M. L. Jansen, Imke Demers, Zeliha Ozgur, Hendrikus Jan Dubbink, Ernst‐Jan M. Speel, Wilfred F. J. van IJcken, Brigitte Maes   +17 more
wiley   +1 more source

Differentiable quantum computational chemistry with PennyLane [PDF]

arXiv, 2021
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method.
arxiv  

Investigation of fragmentation behaviours of isoquinoline alkaloids by mass spectrometry combined with computational chemistry

Scientific Reports, 2020
Isoquinoline alkaloids, which are one of the most important types of alkaloids, are extensively distributed in herbal medicines. However, systematic and comprehensive investigations of the fragmentation behaviours of isoquinoline alkaloids have rarely ...
Z. Qing, Yu-qin Xu, Liuyi Yu, Jinghong Liu, Xiuqiong Huang, Zhao-shan Tang, Pi Cheng, J. Zeng   +7 more
semanticscholar   +1 more source

Molecular and functional profiling unravels targetable vulnerabilities in colorectal cancer

Molecular Oncology, EarlyView.
We used whole exome and RNA‐sequencing to profile divergent genomic and transcriptomic landscapes of microsatellite stable (MSS) and microsatellite instable (MSI) colorectal cancer. Alterations were classified using a computational score for integrative cancer variant annotation and prioritization.
Efstathios‐Iason Vlachavas, Konstantinos Voutetakis, Vivian Kosmidou, Spyridon Tsikalakis, Spyridon Roditis, Konstantinos Pateas, Ryangguk Kim, Kymberleigh Pagel, Stephan Wolf, Gregor Warsow, Antonia Dimitrakopoulou‐Strauss, Georgios N. Zografos, Alexander Pintzas, Johannes Betge, Olga Papadodima, Stefan Wiemann   +15 more
wiley   +1 more source