Perspectives in Chemistry ( Chem 6961 )

1. Perspectives in Chemistry ( Chem 6961 ) Instructor: Prof. Curt Breneman office: 4223 Biotech email: brenec@rpi.edu Introductory Lecture # 2Oral Communication in Science Other Quick Points: - - email contacts - EndNote.

2. A Case Against PowerPoint ( or similar software ) • Some Background: • On Feb 1, 2003, the U.S. space shuttle Columbia exploded upon re-entry to the earth’s atmosphere. • Explosion was due to a excessive heating on one wing, caused by atmospheric friction with a damaged portion of the wing. Prior to re-entry NASA was aware of the event that caused damage. NASA erroneously decided that further problems were not expected.

3. 2003: THE 3rd ANNUAL YEAR IN IDEAS PowerPoint Makes You DumbBy CLIVE THOMPSON In August, the Columbia Accident Investigation Board at NASA released Volume 1 of its report on why the space shuttle crashed. As expected, the ship's foam insulation was the main cause of the disaster. But the board also fingered another unusual culprit: PowerPoint, Microsoft's well-known ''slideware'' program. NASA, the board argued, had become too reliant on presenting complex information via PowerPoint, instead of by means of traditional ink-and-paper technical reports. When NASA engineers assessed possible wing damage during the mission, they presented the findings in a confusing PowerPoint slide -- so crammed with nested bullet points and irregular short forms that it was nearly impossible to untangle. ''It is easy to understand how a senior manager might read this PowerPoint slide and not realize that it addresses a life-threatening situation,'' the board sternly noted. The Role of PowerPoint

4. Seehttp://www.edwardtufte.com/bboard/ or Google → Tufte Powerpoint Columbia Original & in-depth analysis from: Edward Tufte (Yale) Seehttp://www.edwardtufte.com/bboard/ or Google → Tufte Powerpoint Columbia A Much-Criticized Slide from Boeing Original material & in-depth analysis from: Edward Tufte (Yale) Original material & in-depth analysis from: “PowerPoint Does Rocket Science - & Better Techniques for Technical Reports” by Edward Tufte (Yale) Seehttp://www.edwardtufte.com/bboard/ or Google → Tufte Powerpoint Columbia

5. Some Criticisms In Boeing’s & NASA’s defense, we are viewing this slide outside the context of their presentation. (1) Conclusion-like statement at start. … may skew audience response to subsequent material. (2) Progression to smaller & smaller ideas with bullets hard to follow. … Was it necessary? … Perhaps, but then a better presentation format might have helped. (3) Inexact meanings are frequently employed (“significant”, “minor”) (4) Later statements cast doubt on apparent conclusion in title. … e.g. final two lines.

6. Was PowerPoint to Blame ? (even if only in part) • Yes: • - PowerPoint is too easy. • …encourages quick ideas instead of thorough analysis. • - Features tempt over-reliance on bullets & crammed information. • - Easy to hide information or mislead the audience. • No: • - These problems are examples of PowerPoint abuse. • - The presentation was poorly designed. • … either due to sloppy work or intentional mis-representation. • … this can happen in any presentation format, written or oral. • - Audience bears much responsibility in applying skepticism.

7. Was PowerPoint to Blame ? (even if only in part)

8. “In Defense of PowerPointism”by Christopher Fahey, graphpaper.com • Selected Fahey Talking Points: • - wooden stage presence / over-reliance on slide shows. • - meaningless bullet points. • - design crimes: clip-art diarrhea, impenetrable verbosity • - gratuitous or unhelpful animations • - slide templating ( essentially, a reliance on someone else’s style ) • But is all the criticism warranted ? (some) CON’s - purposeless pictures - excessive text (some) PRO’s - effective pictures - text: in the context of speech a reminder to speaker/audience.

9. “In Defense of PowerPointism” (cont.’)by Christopher Fahey, graphpaper.com Good advice from Fahey: - Slim down. … K.I.S.S. - You and your slides are inseparable. - Explore a variety of presentation styles. - Evolve.

10. Oral Communication in Science • 3 Elements of a Good Scientific Talk: • Thorough knowledge of the material & its context. • Well-designed visual aids & complementary text • Practice, Practice, Practice ( but do not memorize or speak from a script ) … apply self criticism … don’t expect perfection & don’t be afraid to make mistakes … feedback from peers, senior students & postdocs … feedback from supervisors • Prepare hard, but expect to learn on the job • Expect your audience to be forgiving. • Work with your audience

11. General Rules for Oral Presentation • Time constraints … be considerate of your audience, don’t go over … allow time for questions ( nothing is more important!) • Know your audience & design talk for them • Limit material. … fully explain ideas you do present • Avoid complicated, cluttered slides • Do not read the slides • 1 slide = 1 minute. • 1 slide = 1 message. What is your “Take home message” ?

12. Style & Grammar in Oral Presentations Clarity in visual & oral presentation is often distinct from clarity in written communication. Some specific key ideas: • Full sentences unnecessary • One line of text per bullet. • Avoid bulleted lists with multiple lines of text per bullet. • Judicious use of color in text & figures. • Judicious use of PowerPoint “effects”.

13. Plots & Figures • Use sans serif fonts. e.g., “ Arial ” not “ Times New Roman ” • Avoid excessive labels. • Aesthetics matter. • Be clear in your description. • Know your audience.

14. This slide contains animations that are either “over-exuberant” or that force an awkward or slow pace. It is presented as a caution to students. PowerPoint Effects / Animations • Use sans serif fonts. e.g., “ Arial ” not “ Times New Roman ” • Avoid excessive labels. • Aesthetics matter. • Be clear in your description. • Know your audience.

15. Computational Center for Nanotechnology Innovations (CCNI) @ RPI One of the world’s most powerful university-based supercomputing centers … $100 millionIBM Blue Gene supercomputer that will operate at more than 90 peak teraflops… TOP500 List - June 2007 http://www.top500.org/list/2007/06/100 Rank Site Computer Rmax Rpeak (TFlops) (TFlops) • DOE/NNSA/LLNL IBM BlueGene 280.60 367.00 • Oak Ridge National Lab Jaguar Cray 101.70 119.35 • Sandia National Lab Cray Red Storm 101.40 127.41 • IBM Thomas J. Watson IBM Blue Gene 91.29 114.69 • Stony Brook/BNL IBM Blue Gene 82.16 103.22 • DOE/NNSA/LLNL IBM ASC Purple 75.76 92.78 • RPI CCNI IBM Blue Gene 73.03 91.75 • NCSA Dell PowerEdge 62.68 89.59 • Barcelona IBM Cluster 62.63 94.21 • Leibniz Rechenzentrum SGI HLRB-II Altix 56.52 62.26

16. Computational Center for Nanotechnology Innovations (CCNI) @ RPI One of the world’s most powerful university-based supercomputing centers … $100 millionIBM Blue Gene supercomputer that will operate at more than 90 peak teraflops… TOP500 List - June 2007 http://www.top500.org/list/2007/06/100 Rank Site Computer Rmax Rpeak (TFlops) (TFlops) • DOE/NNSA/LLNL IBM BlueGene 280.60 367.00 • Oak Ridge National Lab Jaguar Cray 101.70 119.35 • Sandia National Lab Cray Red Storm 101.40 127.41 • IBM Thomas J. Watson IBM Blue Gene 91.29 114.69 • Stony Brook/BNL IBM Blue Gene 82.16 103.22 • DOE/NNSA/LLNL IBM ASC Purple 75.76 92.78 • RPI CCNI IBM Blue Gene 73.03 91.75 • NCSA Dell PowerEdge 62.68 89.59 • Barcelona IBM Cluster 62.63 94.21 • Leibniz Rechenzentrum SGI HLRB-II Altix 56.52 62.26

17. Over-computation:Do we sometimes use more computer resources simply because they are there? Sent to CCL : “Dear Friends, I did some FCI/cc-pvQZ calculations for H2+ system using Molpro program. I calculated the energy for various distances of H atoms with a step size of 0.1 atomic units. The Potential energy profile showed a minimum at around 2.074 atomic units. However, I couldn't optimize the geometry at this level to get the optimized structure and energy….” ******************************************************** FCI UHF-SCF -.60223115 -.60223115 ******************************************************** RESPONSE: “Dear …, H2+ only has 1 electron so doing a FCI is meaningless since there is no electron correlation in this system. A UHF or ROHF calculation is the exact solution with this basis set…”

18. Over-computation:Do we sometimes use more computer resources simply because they are there? Sent to CCL : “Dear Friends, I did some FCI/cc-pvQZ calculations for H2+ system using Molpro program. I calculated the energy for various distances of H atoms with a step size of 0.1 atomic units. The Potential energy profile showed a minimum at around 2.074 atomic units. However, I couldn't optimize the geometry at this level to get the optimized structure and energy….” ******************************************************** FCI UHF-SCF -.60223115 -.60223115 ******************************************************** RESPONSE: “Dear …, H2+ only has 1 electron so doing a FCI is meaningless since there is no electron correlation in this system. A UHF or ROHF calculation is the exact solution with this basis set…”

19. Is it possible to get a "wrong“ answerat higher levels of theory? Sc Ti V Cr Mn Fe Co Ni Cu 4s2 3d1 4s2 3d2 4s2 3d3 4s1 3d5 4s2 3d5 4s2 3d6 4s2 3d7 4s2 3d8 4s2 3d9 Hartree–Fock Non-Relativistic Relativistic Sc 4s2 3d1 −759.73571776 −763.17110138 4s1 3d2 −759.66328045 −763.09426510 For Sc both non-relativistic and relativistic ab initio calculations correctly compute that the 4s2 configuration has the lowest energy in accordance with experimental data. Hartree–Fock Non-Relativistic Relativistic Cr 4s1 3d5 −1043.14175537 −1049.24406264 4s2 3d4 −1043.17611655 −1049.28622286 Both non-relativistic and relativistic Hartree–Fock calculations fail to predict the experimentally observed 4s1 3d5 ground state configuration. Hartree–Fock Non-Relativistic Relativistic Cu 4s13d10 −1638.96374169 −1652.66923668 4s2 3d9 −1638.95008061 −1652.67104670 For Cu a non-relativistic calculation gives the correct result (4s1 3d10), but including relativistic effects gives the wrong prediction. Relativistically, one predicts the opposite order of stabilities than observed experimentally! Eric Scerri “Just how ab initio is ab initio quantum chemistry?” Foundations of Chemistry 6(1) Jan. 2004

20. Is it possible to get a "wrong“ answerat higher levels of theory? Sc Ti V Cr Mn Fe Co Ni Cu 4s2 3d1 4s2 3d2 4s2 3d3 4s1 3d5 4s2 3d5 4s2 3d6 4s2 3d7 4s2 3d8 4s2 3d9 Hartree–Fock Non-Relativistic Relativistic Sc 4s2 3d1 −759.73571776 −763.17110138 4s1 3d2 −759.66328045 −763.09426510 For Sc both non-relativistic and relativistic ab initio calculations correctly compute that the 4s2 configuration has the lowest energy in accordance with experimental data. Hartree–Fock Non-Relativistic Relativistic Cr 4s1 3d5 −1043.14175537 −1049.24406264 4s2 3d4 −1043.17611655 −1049.28622286 Both non-relativistic and relativistic Hartree–Fock calculations fail to predict the experimentally observed 4s1 3d5 ground state configuration. Hartree–Fock Non-Relativistic Relativistic Cu 4s13d10 −1638.96374169 −1652.66923668 4s2 3d9 −1638.95008061 −1652.67104670 For Cu a non-relativistic calculation gives the correct result (4s1 3d10), but including relativistic effects gives the wrong prediction. Relativistically, one predicts the opposite order of stabilities than observed experimentally! Eric Scerri “Just how ab initio is ab initio quantum chemistry?” Foundations of Chemistry 6(1) Jan. 2004