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Q-Chem webinars 2012-2013
#30824 10/24/12 02:21 AM
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Dear Colleagues,

We invite you and your group members to attend our online webinar series “Exploring Chemistry with Q-Chem”. The first talk “Exploring Reaction Paths Using the Freezing String Method” will be presented by Prof. Martin Head-Gordon on October 30, 2012, at 4:00 p.m. EST. To attend this webinar please register here http://www.q-chem.com/qchem-website/webinar_1_MHG.html.

Summary: For many computational chemists and biologists, it is critically important to efficiently locate transition states in a chemical/biochemical reaction which enables them to accurately predict kinetic constants. In this webinar, we will present a simple and yet powerful method: the freezing string method to construct an approximate reaction path between a pair of known reactant and product. The highest-energy point along the approximate reaction path can then be used as an initial guess for subsequent refinement of the transition state structure. We will demonstrate the use and efficiency of the freezing string method with 2'-butoxide formation in zeolite.

Presenter: Prof. Martin Head-Gordon is the Kenneth S. Pitzer Distinguished Professor of Chemistry at the University of California at Berkeley and the Scientific Advisor to Q-Chem, Inc. Dr. Head-Gordon's research group centers on the development of new electronic structure theory methods, and their implementation as efficient computer algorithms. He is recognized with many awards, such as the Medal of the International Academy of Quantum Molecular Sciences (1998) and his election to the American Academy of Arts and Sciences (2011) and the American Chemical Society Fellow (2012).

Best regards,
The Q-Chem team

Q-Chem webinars 2012-2013
Yihan Shao #30885 11/12/12 01:51 PM
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The video for this webinar presentation can be found at
http://www.youtube.com/watch?v=JBBblxGEXxo&feature=share.

Q-Chem webinars 2012-2013
Yihan Shao #30956 11/21/12 04:54 AM
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Title: Using the IQmol interface to Q-Chem
Presenter: Dr. Andrew Gilbert
When: 4:00 pm EST on Tuesday, November 27
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/2252228969699565312

Summary:

This webinar will provide an introduction to using IQmol as a graphical front end to the Q-Chem package. After a brief overview and historical background, the bulk of the presentation will be in the form of a demonstration highlighting some of the features of IQmol 2.1, the most recent release. The demonstration will cover the entire workflow from building a molecule, setting up and submitting a Q-Chem calculation, and analyzing the results including how to plot surfaces and animate frequencies and reaction pathways. Particular attention will be given to configuring servers for running Q-Chem calculations both locally and on remote machines.

Presenter:

Dr. Andrew Gilbert is a research officer in the Research School of Chemistry at the Australian National University and a key Q-Chem developer. Over the last fifteen years, Dr. Gilbert has focused on the development of new methods and techniques in computational quantum chemistry.

In addition to the IQmol graphical interface, which is the topic of this webinar, Andrew also made many other important contributions to Q-Chem, such as: 1) the maximum overlap method (MOM) for converging the SCF solution towards the ground-state and excited-state; 2) the COLD prism algorithms for efficiently evaluating 2-electron repulsion integrals; 3) density-fitting methods for evaluating the electrostatic energy; 4) the multipole derived charges (MDC) for accurately representing the electrostatic potential, and much more.

Re: Q-Chem webinars 2012-2013
Yihan Shao #31047 11/30/12 02:22 AM
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Title: Studying Excited States and Open-Shell Species with Q-Chem: A Friendly Guide to EOM-CC Methods
Presenter: Prof. Anna Krylov
When: 3:00 pm EST on Thursday, December 13, 2012
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/3299121269705675264

Summary:

QChem features a large set of methods targeting electronically excited and open-shell species. This webinar will focus on equation-of-motion coupled-cluster (EOM-CC) family of methods. EOM-CC is a robust single-reference methodology capable of describing complex multi-configurational wave-functions encountered in excited states, diradicals, triradicals, bond-breaking, and charge-transfer systems.

The presentation will begin with a general overview of EOM-CC formalism, illustrate its capabilities by examples, and then focus on practical aspects of performing EOM-CC calculations with Q-Chem. Suggested preliminary reading: "Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space", Ann. Rev. Phys. Chem. 59, 433 (2008).

Presenter:

Dr. Anna Krylov (http://www-rcf.usc.edu/~krylov/AIK/anna_krylov.html) is a Professor of Chemistry at the University of Southern California and a board member of Q-Chem, Inc. Her research group focuses on theoretical modeling of open shell and electronically excited species, and she is especially known for her invention of spin-flip methods. She has been recognized with many awards, such as the 2007 Dirac award from the World Association of Theoretical and Computational Chemists, the 2011 F.W. Bessel Research Award from the Humboldt Foundation, her election to the Fellows of the American Physical Society in 2011, and the 2012 Theoretical Chemistry Award from the Physical Chemistry Division of the American Chemical Society. In late November, she delivered the 2011 Löwdin Lectures in Sweden.

Re: Q-Chem webinars 2012-2013
Yihan Shao #31180 01/02/13 02:57 PM
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Title: Exploring Solvation Effects with Continuum Solvation Models
Presenter: Prof. John Herbert
When: 2:00 pm EST on Wednesday, January 16
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/7269218064691533568

Summary:

This talk will cover the basic continuum solvation models that are included in Q-Chem for use with electronic structure calculations. These include the SM8 model of Cramer and Truhlar and the polarizable continuum models (PCMs) developed by Tomasi and others, and the SS(V)PE model developed by Chipman. Advanced features, such as Q-Chem's smooth implementation of PCMs, and a linear-scaling algorithm for large QM/MM/PCM calculations will also be discussed.

Presenter:

Prof. John Herbert obtained his Ph.D. from the University of Wisconsin at Madison, and performed his postdoctoral research at Ohio State University and the University of California at Berkeley. He is now an associate professor of Chemistry at Ohio State University and a board member of Q-Chem. Prof. Herbert's group develops and applies new electronic structure models and algorithms. He is especially known for his development of new density functionals for studying excited states in gas-phase, macromolecules and condensed phases, for his development of ab initio molecular dynamics algorithms, for his study of solvated radicals, and for his development of implicit solvation models, which is the topic of this webinar. Prof. Herbert has been recognized with many awards, such as the Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry.

Re: Q-Chem webinars 2012-2013
Yihan Shao #31312 01/23/13 03:34 PM
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Title: The Harvard Clean Energy Project
Presenter: Prof. Alán Aspuru-Guzik, Department of Chemistry, Harvard University
When: 4PM, Tuesday, Feb. 5, 2013
Duration: 1hr
Registration: https://attendee.gotowebinar.com/register/5773728319833233664

Summary:

The Harvard Clean Energy Project (CEP) is a theory-driven search for the next generation of organic solar cell materials. CEP has established an automated, high-throughput, in silico framework to study potential candidate structures for organic photovoltaics. At this phase, we are concerned with the characterization of millions of molecular motifs using first-principles quantum chemistry (as implemented in the Q-Chem software package). The scale of this study requires a correspondingly large computational resource, which is provided by distributed volunteer computing on IBM’s World Community Grid. The results are compiled and analyzed in an extensive reference database and will be made available for public use. In addition to finding specific candidates with certain properties, it is the goal of CEP to illuminate and understand the structure property relations in the domain of organic electronics. Such insights can open the door to a rational and systematic design of future high-performance materials. The computational work in CEP is tightly embedded in a collaboration with experimentalists, who provide valuable input and feedback to the project.

About the presenter:

Prof. Alán Aspuru-Guzik holds a Ph.D. in physical chemistry from UC Berkeley, and is currently an associate professor of Chemistry and Chemical Biology at Harvard University. His research lies at the intersection of quantum information/computation and theoretical chemistry. He is interested in energy transfer dynamics and renewable energy materials. Alan's group has made many contributions to the Q-Chem software, including a GPU implementation of RIMP2 energy calculations. Alan has been recognized by many awards, such as the Sloan Research Fellow (2009), Camille and Henry Dreyfus Teacher-Scholar (2009), DARPA Young Faculty Award (2009), ACS HP Outstanding Junior Faculty Award (2010), MIT Technology Review Young Innovator (2010), Elected Fellow of American Physical Society (2012), and ACS Early Career Award in Theoretical Chemist

Re: Q-Chem webinars 2012-2013
Yihan Shao #31392 02/17/13 03:22 AM
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Title: The Electronic Couplings in Electron Transfer and Excitation Energy Transfer
Presenter: Prof. Chao-Ping (Cherri) Hsu, Academia Sinica
When: Wed, Mar 6, 2013, 8:00 PM - 9:00 PM EST
Duration: 1hr
Registration: https://attendee.gotowebinar.com/register/8691085612110559744

Summary:

In recent years, research focusing on advanced materials and on molecular level of understanding in biological systems has attracted a lot of attention. One class of important reactions in this areas is the electron transfer (ET) process. Understanding of the corresponding electronic coupling becomes important since the coupling is an important parameter in the ET rate expression in the weak-coupling limit. Theoretical determination of ET coupling does not only provide a route to deeply understand the ET process, but also offers crucial hints to the designing of new functional molecules.

Electronic coupling is an important factor in the ET rate constant in the weak-coupling limit. We have developed several new methods for calculating ET coupling and have applied them to functional organic molecules. In addition, we are also interested in excitation energy transfer (EET), where excitation energy between two molecules/fragments is exchanged. The singlet-singlet EET is widely known as Forster’s dipole-dipole interaction. We have recently studied the triplet-triplet EET, which is similar to the Dexter’s exchange coupling. For the first time, ab initio triplet-triplet exchange coupling can be calculated and reported. Our results offer the basis to understanding previous experimental observation without additional mechanisms.

About the Presenter:

Cherri received her Ph.D. in Chemistry in 1998 from the California Institute of Technology. She was a Miller Research Fellow at the University of California at Berkeley from 1998 to 2001. She joined the Institute of Chemistry, Academia Sinica, in 2002, where she is now an associate research fellow (http://www.chem.sinica.edu.tw/faculty/index_en.php?piName=cherri). Her main research interest in computational chemistry has been in the characterization of electronic coupling for charge and energy transports.

Cherri has been recognized by many awards, such as the Wu Ta-You Memorial Award from National Science Council of Taiwan (2008); Junior Researcher Award, Academia Sinica (2009); Pople Medal, Asia-Pacific Association of Theoretical & Computational Chemists (2010); Outstanding Young Scholar Award from Shui-Mu Foundation of Chemistry (2011).

Re: Q-Chem webinars 2012-2013
Yihan Shao #31567 03/14/13 07:14 PM
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Title: MP2 Methods in the Q-Chem Software Package
Presenter: Prof. Daniel Lambrecht
When: 2:00 pm EST on Tuesday, March 26
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/5283386816927543040

Summary:

Q-Chem contains a large collection of MP2 methods, which are the cheapest ways to rigorously incorporate electron correlation (including the van-der-Waals interaction) in an electronic structure calculation. They include the resolution-of-the-identity MP2, scaled-opposite-spin MP2, dual-basis MP2, optimized-orbitals scaled-opposite-spin MP2, etc. In this presentation, we will review these methods, with a special focus on their cost, accuracy and applicability. We will finish with a brief discussion of double-hybrid density functionals (DHDFs).

About the Presenter:

Daniel Lambrecht is an assistant professor of Chemistry at the University of Pittsburgh. He obtained his Ph.D. in Theoretical Chemistry from the University of Tubingen in 2008, where he developed efficient MP2 methods and received the Award for best PhD in Chemistry & Pharmacy in 2007. From 2008 to 2012, he was a postdoctoral fellow at the University of California at Berkeley, where he continued his development of fast MP2 methods while working on the quasiclassical trajectory method for incorporating vibrational effects into ab initio molecular dynamics simulations. His group at Pittsburgh (http://www.chem.pitt.edu/people/daniel-s-lambrecht) focuses on: (a) developing new reduced scaling quantum chemistry approaches; and (b) computational catalysis.

Re: Q-Chem webinars 2012-2013
Yihan Shao #31767 04/13/13 03:49 AM
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Title: Overview of the Minnesota Exchange-Correlation Functionals for DFT Calculations with Q-Chem
Presenter: Dr. Roberto Peverati
When: 4:00 pm EST on Wednesday, April 24
During: 1 hour
Registration: https://attendee.gotowebinar.com/register/8278166220471130112

Summary:

Kohn–Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange–correlation (xc) functionals. One of the objective of the work of Prof. Truhlar at the University of Minnesota has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading to a functional with good accuracy for all problems, i.e., a universal functional.

Several meta functionals developed in Minnesota in 2005 and later have been given names of the form Myz or Myz-suffix, where yz denotes the year 20yz, and M denotes Minnesota or meta. These functionals are all parameterized against a broad range of chemical data. The success (or lack of success) of a given one of these functionals depends on the design of (or choice of) an appropriate functional form as well as the parametrization strategy (what data to use, how to weight the various items of data, and how to optimize linear and nonlinear parameters).

The main focus of this webinar will be to give a perspective on the available Minnesota functionals (M05, M05-2X, M06, M06-2X, M06-HF, M06-L, M08-HX, M08-SO, M11, M11-L) in Q-Chem, with particular emphasis on the most recent 2011 generation.

About the Presenter:

Dr. Roberto Peverati develops and applies new quantum chemistry methods. He obtained his B.S. and M.S. degrees from the University of Genova, Italy. From 2006 to 2010, he studied for his Ph.D. degree with Prof. Kim Baldridge (http://www.oci.uzh.ch/research/baldridge.html) at the University of Zurich, Switzerland and worked on continuum solvation models and density functionals. From 2010 to 2012, he was a post-doctoral fellow with Prof. Don Truhlar (http://comp.chem.umn.edu/truhlar/) at the University of Minnesota, where he successfully developed M11 and M11-L functionals (which will be discussed in this webinar). In 2012, he moved to the University of California at Berkeley to work with Prof. Martin Head-Gordon (http://www.cchem.berkeley.edu/mhggrp/Head-Gordon_Home.html), where his current focuses are double-hybrid density functionals.

Re: Q-Chem webinars 2012-2013
Yihan Shao #32042 06/04/13 07:38 PM
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Title: "The Q-Chem/Charmm Interface for QM/MM Studies"
Presenter: Prof. Lee Woodcock, University of South Florida
When: 3:00 pm EST on Thursday, June 13
Duration: 1 hour
Registration: https://attendee.gotowebinar.com/register/3198024478198776320

Summary:

This webinar will provide an introduction to CHARMM and its interface to Q-Chem for performing additive QM/MM calculations.

The presentation will cover a brief introduction to QM/MM methods and terminology and an overview of the types of problems for which they are best suited. We will then dive into setting up real-world QM/MM calculations and highlight the necessary components on both the CHARMM and Q-Chem sides.

Finally, I will highlight two online resources (www.CHARMMing.org and www.charmmtutorial.org) that facilitate this entire process.

About the Presenter:

Dr. Lee Woodcock is devoted to the development and application of computational chemistry techniques to solve interesting problems that exist at the interface of chemistry, biology and medicine.

He obtained a B.Sc. degree from Appalachian State University (Boone, NC). Then he studied at the University of Georgia for his Ph.D. degree with Prof. Fritz Schaefer (Member Emeritus, Q-Chem board), and at the National Institutes of Health for his postdoctoral training with Dr. Bernard Brooks (one of the main developers of the CHARMM molecular mechanics software package). Among his many accomplishments at Georgia and NIH, Dr. Woodock developed the Q-Chem/Charmm interface which has become a popular platform for studying enzymatic reactions.

Since 2009, Dr. Woodcock has been an assistant professor of chemistry at the University of South Florida, where his research lab focuses on: 1) developing QM/MM methods, multiscale modeling methods, free energy methods and computer aided drug design techniques; 2) applying these methodologies to study enzymatic reactions, biomass degradation, inhibitor-receptor interaction, and several other topics of bio-organic, organic, and organo-metallic chemistry.

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