计算化学公告 · 26 条
数据快照日期 2026-10-27。只列标题、来源与短摘要，阅读全文请访问原站。也可以回到 统一搜索 按关键词筛选，或用 AI 助手带出处地提问。
MolSSI 16
- Meet Shehan Parmar: Building the Infrastructure for Ionic Liquid DiscoveryMolSSI 新闻与活动 · 2026-05-19
Shehan Parmar, a Ph.D. candidate in chemistry at Georgia Tech and a 2025–26 MolSSI Software Fellow, builds simulation and software infrastructure for ionic liquid discovery, a cla…
- Meet Ms. Trine K. Quady: A Rising Star in Theoretical ChemistryMolSSI 新闻与活动 · 2026-04-08
From a young age, Ms. Trine K. Quady has been intrigued by the world of chemistry. Her fascination began at just eight years old, when she blew out a candle and was mesmerized by …
- Reimagining Enzymatic Catalysis Simulation in the Age of AIMolSSI 新闻与活动 · 2026-03-26
Weiliang Luo’s interest in molecular science started early, sparked by a periodic table tucked into the back of a dictionary. What began as curiosity—wondering how matter is arran…
- Carlos Bueno: Designing Scientific Software for Modeling Molecular ComplexityMolSSI 新闻与活动 · 2025-04-03
Early Steps in Computational Science Dr. Carlos Bueno’s journey into computational biophysics started by helping his father to automate scheduling tasks in Excel. This early expos…
- Bridging Disciplines: Yiwen Wang’s Journey in Computational ChemistryMolSSI 新闻与活动 · 2025-03-31
2024-25 MolSSI Software Fellow Yiwen Wang did not initially envision a PhD in chemistry, having started her academic journey in the realm of physics. However, being surrounded by …
- Exploring Polaritonic Chemistry: Ruby Manderna’s Research JourneyMolSSI 新闻与活动 · 2025-03-25
Ruby Manderna, a Ph.D. student in the Department of Chemistry and Nanoscale Science at UNC Charlotte, is working at the forefront of computational quantum chemistry. Under the gui…
- Timotej Bernat: Bridging Chemistry, Software, and Open-Source InnovationMolSSI 新闻与活动 · 2025-03-10
Timotej Bernat, currently a PhD student at the University of Colorado Boulder under the direction of Prof. Michael Shirts, first became intrigued by computational chemistry during…
- MolSSI Career PanelMolSSI 新闻与活动 · 2025-03-07
The MolSSI is excited to announce our first-ever Software Fellow Alumni Career Panel, featuring former fellows who now work in industry positions across computational molecular sc…
- Shuhang Li’s Journey Through Molecular Science: From Curiosity to ComputationMolSSI 新闻与活动 · 2025-02-26
The journey into molecular science for Shuhang Li, a current PhD candidate at Emory University, began in high school where he was inspired by two extraordinary teachers: Mrs. Geng…
- Levi Petix: A Journey in Molecular Science and Computational ResearchMolSSI 新闻与活动 · 2025-02-19
Levi Petix’s path to molecular science was not initially planned. When he began graduate school, he was open to exploring various research avenues within chemical engineering. How…
- Basics of Accelerated Computing with Intel OpenMP GPU OffloadMolSSI 新闻与活动 · 2025-02-18
The Molecular Sciences Software Institute (MolSSI) and Intel invite you to attend our hands-on Basics of Accelerated Computing with Intel OpenMP GPU Offload virtual workshop on Ma…
- Introduction to Intel® Tiber™ AI Cloud and oneAPIMolSSI 新闻与活动 · 2025-02-18
The Molecular Sciences Software Institute (MolSSI) and Intel invite you to attend our hands-on Introduction to Intel® Tiber™ AI Cloud and oneAPI virtual workshop on Mar. 7, 2025 f…
- Bridging Computer Science and Molecular Science: Caitlin Whitter’s Journey as a MolSSI Software FellowMolSSI 新闻与活动 · 2025-02-13
Caitlin Whitter didn’t take the traditional path into molecular science. As a Ph.D. student in computer science at Purdue University, she always knew she wanted to work on interdi…
- Accelerating Curricular Transformation in the Computational Molecular Sciences ProgramMolSSI 新闻与活动 · 2024-01-08
The Molecular Sciences Software Institute (MolSSI) is delighted to announce the launch of a new education and faculty development program: Accelerating Curricular Transformation i…
- Basics of Accelerated Computing with Intel OpenMP GPU OffloadMolSSI 新闻与活动 · 2023-10-10
The Molecular Sciences Software Institute (MolSSI) and Intel invite you to attend our hands-on Basics of Accelerated Computing with Intel OpenMP GPU Offload virtual workshop on Oc…
- QCArchive v0.50 ReleasedMolSSI 新闻与活动 · 2023-09-08
Tuesday, Sept. 12, 2023Release Information and Documentation: https://molssi.github.io/QCFractal/ The Molecular Sciences Software Institute is excited to announce the release of Q…
Psi-k 10
- Recent Advances in Computer-aided X-ray SpectroscopyPsi-k 社区公告 · 2024-08-05
The Recent Advances in Computer-aided X-ray Spectroscopy (RACXS 2024) workshop took place on 17-20 June at Aalto University, Finland. The event took place at the Department of Che…
- *IMPORTANT* New Psi-k Mailing ListPsi-k 社区公告 · 2024-07-30
To all in the Psi-k Community, I’m writing with an important update regarding the Psi-k mailing list. As many of you will have noticed, posts to the mailing list have been suspend…
- Defects in solids for quantum technologies – 2024Psi-k 社区公告 · 2024-07-18
From 10th to 14th June 2024 the second conference devoted to first-principles calculations of defect qubits’ magneto-optical and spin properties for quantum technologies was held …
- Psi-k Funding Call now OPEN!Psi-k 社区公告 · 2024-06-12
The call for outline stage funding proposals for Psi-k activities that will take place in 2025-26 is now open. Please see https://psi-k.net/workshop-funding/ for details. The dead…
- Report for Theoretical Spectroscopy Lectures 2024Psi-k 社区公告 · 2024-04-16
Objectives: The aim of the school was to give a comprehensive introduction to the theoretical and practical aspects of the electronic excitations that are probed by experimental t…
- Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science 25 January 2024 | 09:30 -12:30 CETPsi-k 社区公告 · 2024-01-15
Join us for a deep dive into the cutting edge of quantum materials research and quantum chemistry at the upcoming webinar on “Quantum Monte Carlo HPC Applications in Condensed Mat…
- New Psi-k ChairPsi-k 社区公告 · 2024-01-05
As we move into a new year Psi-k is delighted to announce the election of a new Chair, Professor Arash Mostofi of Imperial College London. Professor Mostofi will follow on from pr…
- PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICSPsi-k 社区公告 · 2023-08-06
The Workshop “Principles of Light-Induced Charge Transfer for Optogenetics” was held in Modena (Italy) from July 3 to July 5, 2023 at Complesso San Geminiano (via San Geminiano 3)…
- Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear opticsPsi-k 社区公告 · 2023-06-21
The school, themed “Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics,” took place from May 22nd to May 26th, 2023. Th…
- Call for outline funding proposals 2024-25Psi-k 社区公告 · 2023-06-12
The call for outline funding proposals for events taking place in 2024-25 is now OPEN ➡️➡️➡️ https://psi-k.net/workshop-funding/. The deadline for submissions is 17 July. Events m…
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