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The SolidWorks Model of Simulation (March 25, 2024)
Physical Organic Chemistry: Alive or Dead? (January 5, 2024)
Looking Back on the Norbornyl Cation (January 3, 2024)
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Bitter Lessons in Chemistry (December 1, 2023)
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Quantum Computing for Quantum Chemistry: Short-Term Pessimism (October 27, 2023)
Organic Chemistry’s Wish List, Four Years Later (October 20, 2023)
Networking, For Skeptics (October 16, 2023)
Composite Methods in Quantum Chemistry (September 22, 2023)
EDA Scares Me (September 4, 2023)
Transition States Are Polarizable (August 20, 2023)
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The Two Cultures in Atomistic Simulation (July 28, 2023)
Machine Learning for Explicit Solvent Molecular Dynamics (July 20, 2023)
For-Profit Micro Focused Research Organizations: A Proposal (July 17, 2023)
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Opinionated Advice for Incoming Graduate Students (July 3, 2023)
Peer Review, Imperfect Feedback (June 26, 2023)
A Farewell to Lab (June 22, 2023)
A Year In The Blog (June 20, 2023)
Crystallization in Microgravity (June 16, 2023)
Seven Degrees of Screening for Generality (June 7, 2023)
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Book Review: Chaos Monkeys (May 30, 2023)
Editorial Overreach and Scientific Authority (May 25, 2023)
Book Review: The Art of Doing Science and Engineering (May 16, 2023)
What Happened to IRMS? (May 12, 2023)
Isotope Effects in Aldehyde Protonation (May 8, 2023)
Tech As Control Group For Science (May 2, 2023)
Do We Still Need Journals? (April 27, 2023)
Dimensionality Reduction in Cheminformatics (April 17, 2023)
New Ways To Read The Blog: RSS and Substack (April 13, 2023)
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Industry Research Seems Underrated (April 3, 2023)
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Domain Arbitrage (March 20, 2023)
Computational NMR Prediction: A Microreview (March 14, 2023)
Optimizing Python (March 9, 2023)
Gilliam and Girard on Scientific Innovation (February 28, 2023)
Models and Oracles (February 21, 2023)
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2022 Paper(s) of the Year (February 3, 2023)
The Importance of Integral Screening (January 23, 2023)
Who Will Optimize The Optimizers? (January 18, 2023)
Misleading H/D KIE Experiments (January 3, 2023)
Books from 2022 (December 31, 2022)
Evaluating Error in Boltzmann Weighting (December 28, 2022)
Low-Code Conformational Searching (December 19, 2022)
Response to Comments on "Against Carbon NMR" (December 16, 2022)
Against Carbon NMR (December 14, 2022)
Definite Games, Indefinite Optimism (December 6, 2022)
Introducing quick_fuoss (December 5, 2022)
Business Card Lennard–Jones Simulation, Explained (November 28, 2022)
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Structural Diversity in Science (October 26, 2022)
Omelas, Hirschman, Altom: On Healing Academia (October 18, 2022)
Entropy in the Water Dimer (October 6, 2022)
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Plotting Chemical Space with UMAP and Molecular Fingerprints (September 26, 2022)
Computational Report Cards (September 19, 2022)
Book Review: Zero to One (September 14, 2022)
Singleton Saturday: Nitration of Toluene (September 10, 2022)
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Potential Energy Surfaces in Python (September 5, 2022)
Screening for Generality: Reflections (September 1, 2022)
The Rate-Determining Span (August 15, 2022)
Combating Computational Nihilism (August 10, 2022)
Singleton Saturday: Dynamics at the Border Between General- and Specific-Acid Catalysis (August 6, 2022)
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The Apotheosis of 2D Infrared Spectroscopy (July 8, 2022)
Four Handy Bash One-Liners (July 6, 2022)
Plenty of Room at the Bottom (June 28, 2022)
Site-Selective Glycosylation: Reflections (June 20, 2022)