Quantum chemistry

Dear Colleague Letter: Enabling Quantum Leap in Chemistry

  • By Burcu Ozden •
  • 13 March 2018

NSF recently unveiled 10 Big Ideas — bold, long-term research and process ideas at the frontiers of science and engineering.1 Among these ideas, Quantum Leap aims to exploit quantum mechanical phenomena such as superposition and entanglement to develop next-generation technologies for sensing, computing, modeling, and communication. In the Fall of 2016, the Division of Chemistry (CHE) sponsored a workshop entitled "Quantum Information and Computation for Chemistry",2 led by Alán Aspuru-Guzik of Harvard University and Michael Wasielewski of Northwestern University to explore the relevance of Quantum Leap to the field of chemistry. The workshop identified areas where chemists can contribute to Quantum Leap and areas where advances in Quantum Leap can enable the solution of intractable chemical problems. To follow up on the recommendations of the workshop, the CHE invites submission of supplemental funding requests and EAGER (EArly-Concept Grants for Exploratory Research) (EAGER) proposals on Quantum Leap.

This Dear Colleague Letter (DCL) emphasizes molecular approaches towards problems in quantum computing, sensing, communicating, etc.

From Quantum Mechanics to Force Fields

  • By Burcu Ozden •
  • 22 November 2017

Ken Jordan and his colleague are invited to write a special topic issue in the journal of chemical physics (JCP). This work is dedicated to the ongoing efforts of the theoretical chemistry community to develop a new generation of accurate force fields based on data from high-level electronic structure calculations and to develop faster electronic structure methods for testing and designing force fields as well as for carrying out simulations. 

Fall 2017
Quantum chemistry
Announcements

Giannis Mpourmpakis and His Colleagues Revealed the Mystery Behind Formation of Metal Nano-particles at Specific Sizes

  • By Burcu Ozden •
  • 30 August 2017

Nature Communications, co-authored by Giannis Mpourmpakis, and PhD candidate Michael Taylor, offers a possible way to unravel these mysteries, with the help of computer simulations. “In applying our new theory, we aim to accelerate discovery and application,” said Mpourmpakis. From molecular carriers for targeted drug delivery to systems for energy generation and storage to solar cells, this research could help.

Quantum chemistry
Nanoclusters
Research

Computational Study of Ni-Catalyzed C−H Functionalization: Factors That Control the Competition of Oxidative Addition and Radical Pathways

  • By Aude Marjolin •
  • 2 August 2017

To guide the development of a more diverse set of Ni-catalyzed C−H bond functionalizations, a thorough understanding of the mechanisms, reactivity, and selectivity of these reactions is required. Peng Liu and his student Humair Omer have undertaken a computational study of the functionalization of the C−H bonds in molecules that contain the N,N-bidentate directing group with Ni catalyst and various coupling  partners, e.g. phenyl iodide (Ph−I), which has been published in the July 26, 2017 issue of the Journal of the American Chemical Society.

Quantum chemistry
Catalysis
Research

John Keith Among RSC Emerging Investigators in 2017

  • By Aude Marjolin •
  • 14 June 2017

John Keith was among the Emerging Investigators in 2017 recommended by experts in the field of materials chemistry research in a themed issue of the Journal of Materials Chemistry A, published by the Royal Society of Chemistry. His article “Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis” published in the issue outlines the work of Keith and his team on improving the performance of tin electrocatalysts for CO2 reduction.

In the news
Honors
Quantum chemistry
CO2
Announcements

In Silico Searches for Efficient Renewable Energy Catalysts Through Chemical Compound Space

Spring 2017
Seminar
Quantum chemistry
Catalysis
Speaker(s): 
John Keith
Dates: 
Friday, February 3, 2017 - 11:30am to 12:30pm

This talk will provide an overview of our group’s work using both standard and atypical high-performance computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of in silico methods for accurately modeling solvating environments and realistic nanoscale architectures. I will then present how these methods can be used for predictive insights into chemical and material design. The talk will then summarize our progress in unraveling reaction mechanisms for 1) electrochemical CO2 reduction with...

Peng Liu Receives NSF CAREER Award

  • By Aude Marjolin •
  • 16 December 2016

Peng Liu has been selected to receive a National Science Foundation CAREER award based upon his proposal, entitled "Computational Studies of Transition-Metal-Catalyzed Reactions in Organic Synthesis." 

In this CAREER project funded by the Chemical Structure, Dynamic & Mechanism B Program of the Chemistry Division, Professor Peng Liu of the Department of Chemistry at the University of Pittsburgh is developing new strategies to use computational tools to investigate mechanisms and effects of ancillary ligands in transition-metal-catalyzed reactions of unactivated starting materials, such as C-C and C-H bonds, and unactivated olefins. The goal of this research is to reveal the fundamental reactivity rules of common organometallic intermediates in these transformations and to develop new models to interpret ligand effects on reactivity and selectivity. This proposal’s educational and outreach plan aims to maximize the power of computations to enhance learning of organic chemistry concepts and to facilitate synthetic organic chemistry research. Professor Liu’s team will develop virtual reality (VR) software and educational materials to visualize three-dimensional molecular structures and reaction mechanism videos in an interactive and immersive environment.

Award
NSF
Quantum chemistry
Announcements

Snapshots of Proton Conduction Process in Water

  • By Aude Marjolin •
  • 5 December 2016

Scientists Capture Snapshots of the Proton Conduction Process in Water

The motion of protons (positively charged H atoms) in water is associated with water’s conduction of electricity and is involved in many important processes including vision, signaling in biological systems, photosynthesis and, the operation of fuel cells. Both artificial photosynthetic systems and fuel cells are of growing interest for clean energy technologies. However, the details of how protons move in water have remained elusive, and an enhanced understanding of the nature of this process is needed to improve the technologies that depend on proton transfer.

An international team of scientists, including a University of Pittsburgh professor and graduate student, has used spectroscopic methods to obtain snapshots of the process by which a proton is relayed from one water molecule to the next. The research is published in a paper in the December 2, 2016 issue of the journal Science.

Research
Quantum chemistry
Water

Structure and Reactivity of Functional Molecules on Surfaces

Spring 2017
Seminar
Quantum chemistry
Functional molecules
Speaker(s): 
Reinhard J. Maurer
Dates: 
Thursday, February 9, 2017 - 4:00pm to 5:00pm

Fundamental understanding of molecular structure and chemical reactivity at complex interfaces is key to many technological applications ranging from single molecule electronics to functional surfaces. An important goal of molecular nanotechnology is to manipulate single molecules in well-defined chemical environments. Using electronic structure methods, we study prototypical example systems such as azobenzene [1] and porphyrine [2] derivatives adsorbed on well-defined single crystal metal surfaces. Hereby the focus lies on the effects of molecule functionalization,...

Department of Mechanical Engineering, Carnegie Mellon University
Ph.D., Mechanical Engineering, Stanford University, 2013
Summary:

Venkat Viswanathan's research focus is on identifying the scientific principles governing material design, inorganic, organic and biomaterials, for novel energy conversion and storage routes. The material design is carried out through a suite of computational methods being developed in the group validated by experiments.  Some key research thrusts include identifying principles of electrolytes design (organic material) that can tune electrode catalysis, identification of new anode, cathode (inorganic materials) and electrolyte materials for next generation batteries, new electrocatalysts (inorganic) and biomaterials for energy storage and separation applications. In addition to material design, our group is involved in several cross-cutting areas such as battery controls, electric vehicle security and GPU accelerated computing.

Research interests:

  • Computational material design
  • Density functional theory simulations
  • Phase-field modeling
  • Next generation batteries, fuel cells
  • Electrocatalysis for energy conversion and storage
  • Data-driven material discovery
  • Bio-inspired and bio-mimetic materials
  • Controls for energy systems
  • GPU accelerated computing
Most Cited Publications
  1. "The Twin Problems of Interfacial Carbonate Formation in Non-aqueous Li-O 2 Batteries." Bryan D McCloskey, Angela Speidel, Rouven Scheffler, Dolores C Miller, Venkatasubramanian Viswanathan, Jens Strabo Hummelshøj, Jens K Norskov, Alan C Luntz. The Journal of Physical Chemistry Letters.
  2. "Solvating additives drive solution-mediated electrochemistry and enhance toroid growth in non-aqueous Li–O2 batteries." Nagaphani B Aetukuri, Bryan D McCloskey, Jeannette M García, Leslie E Krupp, Venkatasubramanian Viswanathan, Alan C Luntz. Nature Chemistry.
  3. "Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries." V Viswanathan, KS Thygesen, JS Hummelshoj, JK Norskov, G Girishkumar, BD McCloskey, AC Luntz. Journal of Chemical Physics.
  4. "Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces." Venkatasubramanian Viswanathan, Heine Anton Hansen, Jan Rossmeisl, Jens K Nørskov. ACS Catalysis.
  5. "Practical challenges hindering the development of solid state Li ion batteries." Kian Kerman, Alan Luntz, Venkatasubramanian Viswanathan, Yet-Ming Chiang, Zhebo Chen. Journal of The Electrochemical Society.
Recent Publications
  1. "Benchmarking conductivity predictions of the Advanced Electrolyte Model (AEM) for aqueous systems." Adarsh Dave, Kevin L Gering, Jared M Mitchell, Jay Whitacre, Venkatasubramanian Viswanathan. Journal of The Electrochemical Society.
  2. "The Future of Vehicle Electrification in India May Ride on Two Wheels." Shashank Sripad, Tarun Mehta, Anil Srivastava, Venkatasubramanian Viswanathan. ACS Energy Letters.
  3. "An Autonomous Electrochemical Test stand for Machine Learning Informed Electrolyte Optimization." Jay F Whitacre, Jared Mitchell, Adarsh Dave, Sven Burke, Venkatasburamanian Viswanathan. J. Electrochem. Soc..
  4. "Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model." Pinwen Guan, Gregory Houchins, Venkatasubramanian Viswanathan. arXiv preprint arXiv:1910.07891.
  5. "Computational Screening of Current Collectors for Enabling Anode-Free Lithium Metal Batteries." Vikram Pande, Venkatasubramanian Viswanathan. ACS Energy Letters.

Pages