Thursday, July 25

• 10:00AM-5:00PM
  

  Check-in, registration

  Location: McDonnell Hall Lobby

• 12:00PM-1:00PM
  

  Lunch for Q-Chem workshop participants

  Location: McDonnell Hall Lobby

• 1:30PM-5:00PM
  

  Q-Chem Workshop

  Location: Dana 213

• 6:00-8:00PM
  

  Dinner (Picnic)

  Location: Behind McDonnell Hall (2nd floor of McDonnell Hall in case of rain)

• 8:00PM-12:00AM
  

  Gathering at Uptown

  Location: Uptown (on campus, across from McDonnell Hall)

Friday, July 26

• 7:00-8:30AM
  

  Breakfast

  Location: Bostwick Cafeteria (Elaine Langone Center)

• 8:30-8:40AM
  

  Opening Remarks

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

Session I

• 8:40-9:40AM
  

  Donald G. Truhlar

  Title: Density Functional Theory: Background, Challenges, and Some Success

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 9:40-10:40AM
  

  Francesco Paesani

  Title: Molecular-level modeling of metal-organic frameworks: Breathing, adsorption, and proton conduction

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 10:40-11:00AM
  

  Break

Session II

• 11:00-12:00PM
  

  Ralph Wheeler

  Title: Estimating Free Energy Differences using Molecular Dynamics Simulations: Amino Acid Side Chain pKa Values in Cytochrome bc1

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 12:00-1:00PM
  

  Lunch

  Bostwick Cafeteria (Elaine Langone Center)

• 1:00-1:15PM
  

  Conference Group Photo

  Location: Biology Building/Rooke Chemistry steps

Session III

• 1:30-2:30PM
  

  Poster session oral presentations

  Moderator:

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 2:30-3:45PM
  

  Poster Session 1

  Location: Terrace Room (Room 276 – Elaine Langone Center)

• 3:45-5:00PM
  

  Poster Session 2

  Location: Terrace Room (Room 276 – Elaine Langone Center)

• 5:00-6:30PM
  

  Dinner

  Location: Bostwick Cafeteria (Elaine Langone Center)

• 8:00-12:00AM
  

  Gathering at Uptown

  Location: Uptown (on campus, across from McDonnell Hall)

Saturday, July 27

Session IV

• 7:00-9:00AM
  

  Breakfast

  Location: Bostwick Cafeteria (Elaine Langone Center)

• 9:00-10:00AM
  

  Michelle Francl

  Title: Sliding Scales: Tools for Predicting and Understanding Molecular Structure from Paper and Pencil to Beowulf Clusters

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 10:00-11:00AM
  

  Orlando Acevedo

  Title: Chemical Reactions at Aqueous Surfaces, in Ionic Liquids, and within Catalytic Antibodies from QM/MM Simulations

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 11:00-11:20AM
  

  Break

Session V

• 11:20-12:20PM
  

  Theresa Windus

  Title:Extrapolation methods for Getting High Accuracy Correlation Energies of Both Ground and Excited States

  Location: Bucknell Forum (Room 272 – Elaine Langone Center)

• 12:20-1:15PM
  

  Lunch

  Location: Bostwick Cafeteria (Elaine Langone Center)

Session VI

• 1:30-2:30PM
  

  Informal poster session and discussion with speakers

  Location: Terrace Room (Room 276 – Elaine Langone Center)

• 2:30-4:00PM
  

  Conference Check-out

  Turn in keys

  Location: McDonnell Hall Lobby