We are a theoretical chemistry research group at the University of Pittsburgh led by Dr. Kenneth Jordan.
Journal Covers from our Group
May, 2021: Stephen, Ken and Mike Falcetta (Grove City College) have a paper accepted in J. Phys. Chem. exploring the role of overlap in establishing the energies and width of electron scattering resonances as characterized by the stabilization method.
May, 2021: Ken, together with his co-guest editors, Luke Shulenburger, Lucas Wagner, and Miguel Morales, publish an overview article for the special issue of JCP on Frontiers in Stochastic Electronic Structure Calculations.
Mar, 2021: Ken gives the inaugural lecture in the Distinguished Lecture Series in the International Center for Chemical Theory, USTC, China
Mar, 2021: Ken gives an invited talk in the van der Waals Interactions Focus Session, and Amanda and Devin give contributed talks at the March APS meeting.
Jan, 2021: Stephen and Ken publish a paper jointly with the Falcetta group at Grove City College which proposes a new model for finding complex energies from the stabilization graphs of metastable states.
Oct, 2020: Amanda, Devin, Shiv, and Stephen present posters at the PQI Quantum2020 poster session.
Oct, 2020: Elva, Tae Hoon, and Ken publish a paper Proc. Natl. Acad. Sci. on the time-dependent frequency evolution of a single OH oscillator embedded in a the magic number D3O+(HOD)(D2O)19 magic number protonated water cluster. This work was carried out in collaboration with the Johnson group at Yale Univ, and the Xantheas group at the Univ. of Washington and PNNL!
Sep, 2020: Amanda, Shiv, and Ken submit a paper in collaboration with James Shee, Univ. California, Berkeley on using quantum Monte Carlo for non-valence correlation-bound anions to J. Chem. Phys.
Aug, 2020: Arai defends her thesis. Congratulations Dr. Kairalapova!
May, 2020: Shiv received the DOE SCGSR fellowship to fund research into the binding of positrons to atoms and molecules. Congrats Shiv!
May, 2020: Arai and Ken publish a paper on the Virial theorem in J. Phys. Chem. A.
Apr, 2020: Shiv and Ken are among the authors of "QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo" paper, which is the editor's choice in J. Chem. Phys.
Dec, 2019: Ken gives a talk and Arai presents a poster at a CECAM workshop titled "Beyond Point Charges: Novel Electrostatic Developments in Force Fields" in Lausanne, Switzerland.
Dec, 2019: First year graduate student, Stephen Slimak, joins our group. Welcome Stephen!
Nov, 2019: Ken's commentary titled "Smallest Water Clusters Supporting the Ice I Structure" is published in PNAS.
Oct, 2019: Congratulations to Shiv on passing his comprehensive exam!
Oct, 2019: Kevin defends his thesis. Congratulations Dr. Gasperich!
Oct, 2019: Arai receives PQI Poster Award at Science 2019 event. Congratulations Arai!
Oct, 2019: Ken gives the Chemistry Department Colloquium at the University of Iowa.
Sep, 2019: Ken gives a talk at The Utah Workshop on Quantum Methods in Molecular and Solid-State Theory.
Jul, 2019: MolSSI School on Stochastic Approaches to Electronic Structure Calculations is held at Pitt.
Jul, 2019: Arai and Ken attend and present talks at the Advances in Theory of Electronic Resonances workshop in Telluride.
Jul, 2019: Bryan and Ken have a paper accepted on One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion-Water Complexes in Journal of Physical Chemistry A.
Jul, 2019: Kaye defends her thesis. Congratulations Dr. Archer!
Jun, 2019: Tae Hoon and Ken have a paper accepted on the response of the carboxylate head group to Ca++ complexation at the air-water interface. This was a collaborative study with the Johnson group at Yale, the Allen group at OSU, and Baer, Kathmann and Mundy of the theory group at PNNL.
Jun, 2019: Ken and Miguel Morales, Luke Schulenburger, and Lucas Wagner run a Telluride workshop on Stochastic Methods in Electronic Structure Theory. Ken makes a presentation at the workshop on Non-valence Correlation Bound Anions.
May, 2019: Amanda, Shiv, Kevin, and Ken attend QMCPACK Users Worskhop at Oak Ridge National Laboratory, Tennessee.
Apr, 2019: Devin has been selected to receive a NSF STEM Fellowship in 2019 Summer Term. Congratulations Devin!
Apr, 2019: Ken gives a presentation at the Faraday Discussions Meeting on Advances in Ion Spectroscopy – From Astrophysics to Biology held in York, UK.
Apr,2019: The Electron-Molecule & Molecule-Molecule Interactions Symposium in honor of Professor Kenneth D. Jordan for his contributions to Computational and Theoretical Chemistry was held during the Spring 2019 ACS meeting in Ordando, FL.
Mar. 2019: Arai receives Grad Expo outstanding presenter award for her poster presentation.
Mar, 2019: Arai recieves CRC poster award at ARC 2019 event. Congratulations Arai!
Mar, 2019: Ken gives a seminar on "Rings, Cages, Prisms, Cubes: The Myriad Forms of Water Clusters" at Allegheney College and Grove City College.
Mar, 2019: Arai's paper with Ken, Daniel Maienshein, Mark Fair, and Mike Falcetta on "Prediction of a Non-Valence Temporary Anion Shape Resonance for
a Model (H2O)4 System" has been accepted for publication in a special issue of Journal of Physical Chemistry.
Jan, 2019: First year graduate student, Ryan Wheat, joins our group and is co-advised by Prof. Hutchison. Welcome Ryan!
Nov, 2018: Congratulations to Bryan on passing his comprehensive exam!
Oct, 2018: Amanda receives PQI poster award at Science 2018 event. Congratulations Amanda!
Oct, 2018: Ken gives a seminar on "Rings, Cages, Prisms, Cubes: The Myriad Forms of Water Clusters" at William and Mary College.
Oct, 2018: Bryan and Ken in collaboration with the groups of Mark Johnson (Yale), Anne McCoy (Washington), and Joel Bowman (Emory) have a paper accepted in J. Phys. Chem. A elucidating the structure of a vibrational spectrum of H9O4+.
Sep, 2018: Ken gives a colloquium talk on "Accommodation of Excess Electrons and Protons by Water Clusters" at Boston University.
Sep, 2018: Ken gives a colloquium talk on "Rings, Cages, Prisms, and Cubes: the Myriad Forms of Water Clusters" at Brown University.
Sep, 2018: Ken gives an invited talk at the Materials design Users Group Meeting in Pittsburgh.
Jul, 2018: Kevin's paper (with Ken and Jack Simons) on "Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states" has been accepted for publication in a special issue of Chemical Physics.
Jul, 2018: Ken and Jean-Philip Piquemal run a Telluride Science Research Center workshop on "Many Body Force Fields." Ken presents a talk on "Model Hamiltonians for non-valence correlation bound anions" at the workshop.
Jun, 2018: First year graduate student, Devin Mulvey, joins our group. Welcome Devin!
Jun, 2018: Arai has been awarded a 2018/2019 PQI Graduate Student Researcher Fellowship. Congratulations Arai!
May, 2018: Bryan presents a talk titled "Adiabatic models to study vibrational coupling in water-anion cluster" at the 2018 Pittsburgh's Simulators Meeting.
May, 2018: Kevin starts an internship at Argonne National Laboratory with Anouar Benali.
Apr, 2018: Congratulations to Togo for his successful thesis defense! Togo is now moving to Furman University where he will be a
postdoctoral fellow in the group of Prof. George Shields.
Apr, 2018: Togo defends his proposal. Congratulations Togo!
Mar, 2018: Arai presents a poster on "Non-valence correlation-bound anions" at Grad Expo.
Mar, 2018: Arai and Bryan attend 255th American Chemical Society National Meeting and Exposition in New Orleans. Arai presents a talk on "Theoretical approaches for treating non-valence correlation-bound anions" and Bryan gives a talk on "One-dimensional adiabatic models for the coupling of low-frequency intermolecular modes with OH stretch modes in water-ion clusters" at Young Chemists and Water session.
Jan, 2018: Arai receives STREM Family Travel Award. Congratulations Arai!
Nov, 2017: Ken presents a talk on "Treating Electron Correlation Effects using One-Electron Model Hamiltonians" at the CCTCC meeting in honor of Peter Pulay.
Nov, 2017: Ken gives a seminar on "Model Hamiltonians for Characterizing Excess Electrons Interacting with Fullerenes and Polyaromatic Hydrocarbons" at the Louisiana State University.
Oct, 2017: Congratulations to Arai on passing her comprehensive exam!
Oct, 2017: Ken and Jean-Philip Piquemal serve as co-editors of a special issue of JCP entitled "Special Topic from Quantum Mechanics to Force Fields" (vol. 147). They also contribute a Preface introducing the articles in the special issue.
Sep, 2017: Amanda Dumi joined our group and is co-advised by Prof. Lambrecht. Welcome Amanda!
Aug, 2017: Ken presents a talk on the "Role of Nodal Surfaces in Diffusion Monte Carlo Calculations" in the Symposium in Honor of Peter Pulay at the D.C. National ACS meeting.
Jul, 2017: Arai attends the Telluride School for Theoretical Chemistry.
Jul, 2017: Ken gives talks at the TSRC workshops on "Metastable States" and on "Stochastic Methods in Electronic Structure Theory."
Jul, 2017: Kevin attends Stochastic Methods in Electronic Structure Theory workshop at TSRC.
Jul, 2017: Kevin, Abhijeet, Shiv, and Amanda attend the Telluride School on Stochastic Approaches to Electronic Structure Calculations.
Jul, 2017: Ken gives the TSRC town talk on "Water: Separating Science from Pseudoscience."
Jul, 2017: Tae Hoon, Tijo, and Ken have a paper on a "Mixed real / momentum space DVR approach to excess electron systems" accepted in JCP.
Jul, 2017: Kevin and Ken (together with former student Mike Deible) have a paper on a "H4 model system study of the suitability of single determinant trial function DMC calculations" accepted in JCP.
Jun, 2017: Kevin has been awarded the 2017/2018 PQI Graduate Student Research Fellowship. Congratulations Kevin!
May, 2017: Arai gave a talk on "Theoretical approaches for characterizing nonvalence correlation-bound anions" at the 2017 Pittsburgh's Simulators Meeting.
May, 2017: First year graduate student, Shiv Upadhyay, joined our group. Welcome Shiv!
Apr, 2017: Kevin presented a poster on "Improved Descriptions of Wave Function Nodes for Strongly Correlated Systems" and Arai presented a poster on "Equation-of-Motion Coupled-Cluster Theory for Non-Valence Correlation-Bound Anion States" at PQI 2017 Quantum Revolutions event.
Apr, 2017: Ken gives a seminar at St. Olaf's College on "Rings, Cages, Prisms, Cubes: The Myriad Forms of Water Clusters."
Mar, 2017: Ken gives a seminar on "Accommodation of Excess Electrons and Protons by Water Clusters" at the University of Utah.
Feb, 2017: Tae Hoon Choi returns to Pitt as Research Assistant Professor. Welcome back Tae Hoon!
Jan, 2017: First year graduate student, Bryan Henderson, joins the group. Welcome Bryan!
Dec, 2016: Congratulation's Arai on receiving the Dietrich School of Arts and Sciences Fellowship for Sping and Summer 2017!
Dec, 2016: Togo and Ken's paper on "Snapshots of the Grotthuss relay mechanism in water" was published in the Dec. 2 issue of Science. This was a joint study with the Johnson (Yale Univ.), McCoy (Univ. Washington), and Asmis (Univ. Leipzig) groups.
Nov, 2016: Congratulations to Abhijeet and Kevin on passing their comprehensive exams!
Nov, 2016: Kaye gave a talk on "Proton-coupled electron tranfer in [C5H5(H2O)n]- clusters" at the NOBCChE National conference in Raleigh, NC.
Oct, 2016: Mary Sherman (a former postdoc in the group) and Ken have a paper on Wilcox torsion balance systems accepted in J. Phys Chem. This work was done in collaboration with Mark Ams of Allegheny College.
Oct, 2016: Arai presented a poster on interacting Drude oscillators at PQI Science 2016.
Sep, 2016: Togo's paper on "Characterization of the primary hyration shell of the hydroxide ion in H2 tagging vibrational spectroscopy of the OH-(H2O)n=2,3 and OD-(D2O)n=2,3 clusters" has been accepted been accepted by J. Chem. Phys. This work was carried out in collaboration with Mark Johnson's group at Yale Univ. and Anne McCoy's group at the Univ. of Washington.
Sep, 2016: Mike Falcetta (a former group member) and Ken have a paper on "Stabilization Calculations of the Low-Lying Temporary Anions States of Be, Mg, and Ca", accepted in a special issue of Chemical Physics in Honor of Prof. Cederbaum.
Aug, 2016: Kaye's paper on "Proton-coupled Electron Transfer in [Pyridine · (H 2 O)n]-, n = 3, 4 Clusters" has been accepted by Chemical Physics Letters.
Aug, 2016: Ken gives a talk on "Developing model Hamiltonians for electron-molecule interactions" at the National ACS meeting in Philadelphia.
Aug, 2016: Ken gives an invited talk on "Accommodation of Electrons and Protons by Water Clusters" at the ISSPIC meeting in Jÿväskylä, Finland.
Aug, 2016: Togo presents a poster on "Exploring charge accommodation in cold gas-phase water clusters using vibrational spectroscopy" at the ISSPIC meeting in Jÿväskylä, Finland.
Aug, 2016: Congratulations to Xun for her successful thesis defense!
Jul, 2016: Kaushik and Ken have a review article on "Theoretical Studies of Neutral and Charged Water Clusters" accepted for publication in the Specialist Periodic Reports on Computational Chemistry series of the RSC.
Jul, 2016: Ken presents a talk "Quantum Drude Oscillators for Modeling Dispersion" at the TSRC Workshop on Many-Body Interactions.
Jul, 2016: Former postdoctoral fellow, Mary Sherman, has accepted the post of visiting Assistant Professor at Duquesne University.
Jun, 2016: Kevin and Abhijeet attend the Quantum Monte Carlo Training Workshop at UIUC.
Jun, 2016: Togo and Kevin present posters at the LUEST TSRC meeting in Telluride.
Jun, 2016: Ken presents an invited talk on multiconfigurational trail functions in DMC calculations at the LUEST TSRC meeting in Telluride.
May, 2016: Kaye gives talk on "Proton-coupled electron transfer in [C5H5(H2O)n ]- clusters" at the 2016 Simulators Meeting.
May, 2016: Reena joins the group as a summer intern. She is a student of the Indian Institute of Science, Education and Research. Welcome Reena!
Apr, 2016: Ken and Kevin have coauthored a chapter titled "Diffusion Monte Carlo Study of the Parallel Displaced Form of the Benzene Dimer" in the ACS Symposium Series volume titled "Advances in Quantum Monte Carlo".
Apr, 2016: Togo has been awared a Goldblatt Fellowship for the summer of 2016. Congratulations Togo!
Mar, 2016: Arai has been awarded the Mary E. Warga Pre-doctoral Fellowship for the summer of 2016. Congratulations Arai!
Mar, 2016: Ken gives an invited talk on Vibrational Spectra on Protonated Water Clusters in a Symposium on Spectroscopic Signatures of Large Amplitude Motion, at the ACS Meeting in San Diego.
Mar, 2016: Post-doc, Kaushik, joins the group. Kaushik comes to us from Cambridge University where he was a postdoctoral fellow with David Wales. Welcome Kaushik!
Mar, 2016: Ken and Michael Falcetta of Grove City College, a former student in the group, co-authored a paper titled "Ab initio calculation of the cross sections electron impact vibrational excitation of CO via the 2Π shape resonance", which was published in J. Chem. Phys.
Feb, 2016: A manuscript on "Electronic properties and chemical reactivity of ultrathin picene films on the Ag(100) surface" which Kaye co-authored was accepted for publication in a special issue of Surface Science in memory of John Yates. This paper was a collaborative study with researchers at Oak Ridge National Laboratory, and the NETL DOE laboratory.
Feb, 2016: Reddy has started a new post doc appointment in the group of Prof. Noam Agmon.
Jan, 2016: Togo's paper on Dispersion Dipoles for coupled Drude oscillators was published in the Journal of Chemical Physics.
Jan, 2016: First year graduate student, Arailym, joins the group. Welcome Arailym!
Dec, 2015: Ken gave a talk on "Going beyond single determinant trial functions for diffusion Monte Carlo calculations" at a Symposium on Quantum Monte Carlo methods held in the PACIFICHEM meeting in Honolulu.
Dec, 2015: A manuscript on the structure of the SF6 dimer, co-authored with two former postdocs (Aude and Tijo) in the group, was accepted by the Journal of Physical Chemistry.
Dec, 2015: A manuscript on the use of Brueckner orbitals in DMC calcualtions, coauthored with Mike Deible, a former student in the group, was just accepted by Chemical Physics Letters.
Nov, 2015: Ken gives invited talk on accommodation of charge by water networks at the Advances in Chemical Physics Symposium in honor of Bob Compton at the 2015 SERMACS-SWRM meeting in Memphis.
Oct, 2015: Togo's poster on protonated water clusters is selected for an outstanding poster award at the ARC2015 symposium.
Oct, 2015: Ken gives a talk on "Rings, cages, prisms and cubes; the myriad forms of water clusters" at Auburn University.
Oct, 2015: Ken gives a talk on "Correlation-bound anion states of moleclues and clusters" at Georgia Tech.
Oct, 2015: Ken gives an invited talk in the "Effective Theories, Mixed Scale Modeling and Emergence" Symposium in Pitt's Center for Philosophy of Science.
Oct, 2015:Vamsee's paper on nonvalence correlation-bound anion states of polycyclic aromatic hydrocarbons was published in JPC Lett.
Sept, 2015: Aude Marjolin a former postdoc in the group becomes the Executive Director of the Pittsburgh Quantum Institute.
Sept, 2015: Wendy Lampart a former PhD student in the group assumes a position at Cal Poly as Lecturer in Chemistry.
Sept, 2015: Kaye's paper on electron-induced proton transfer in anionic [C5H5N.(H2O)n]- has been accepted by JCP. This is a joint project with the Johnson group at Yale University, the
Hammer group and Prof. Tschumper at University of Mississippi.
Aug, 2015: Our QMC paper on Be2 has been published by JCP. Mike, Kevin, and Melody are co-authors. This project was initiated when Melody was an undergrad in the group. It is also Kevin's first paper.
Jul, 2015: Togo's paper on protonated water clusters is published by JPC as a feature article. This paper is joint with the Johnson group at Yale and with Sotiris Xantheas and his postdoc Shawn Kathmann of PNNL.
Jul, 2015: Congratulations to Xun for her successful proposal defense!
Jun, 2015: Ken gives an invited talk at a TSRC workshop on Electronic Resonances.
Jun, 2015: Ken gives a talk on new approaches to modeling long-range dispersion interactions at the TSRC workshop on intermolecular interactions.
Jun, 2015: Ken gives a talk at a TSRC workshop in honor of Steve Berry.
Jun, 2015: Ken co-organizes (together with Mike Gillan and Miguel Morales) a TSRC Workshop on Stochastic Methods in Electronic Structure Theory and presents the results of calculations by Mike. Kevin also presents a poster at the workshop.
Jun, 2015: Togo and Vamsee's paper on the application of quantum chemistry methods to Drude oscillators is published in Chem. Phys. Lett. as an Editor's Choice article.
May, 2015: Abhijeet receives A&S fellowship for the next academic year.
May, 2015: Mike defends his Ph.D. Next month he starts in a faculty position at the West Point Military Academy.
Apr, 2015: Ken gives an invited talk at the CECAM workshop on Stochastic Electronic structure methods held in Lausanne. Mike also attends the workshop with support from a travel award from the MCC (funded by NSF).
Apr, 2015: Melody, an undergraduate researcher in the group graduates. Melody has been accepted into several PhD programs and has decided to attend Univ. North Carolina.
Apr, 2015: Ken gives a Frontiers in Chemistry Lecture at Wayne State University.
Mar, 2015: Kaye and Ken present talks at the symposium in honor of George Shields) (Recipient of the 2015 ACS Award for Undergraduate Research) at the Spring National ACS meeting in Denver.
Mar, 2015: Meysam defends his Ph.D. Later this summer he starts a postdoc in Mechanical Engineering at CMU.
Mar, 2015: Mary Sherman (Ph.D., Univ. Notre Dame) joins the Jordan and Lambrecht groups as a postdoctoral fellow.
Mar, 2015: Tijo assumes a position of Research Associate at the Bhabha Atomic Research Centre, India.
Feb, 2015: Togo presents a poster at the 2015 Gaseous Ions GRC meeting in Galveston, TX on the effects of solvation on the vibrational spectroscopy of the hydronium ion.
Jan, 2015: Ken presents the Provost lecture associated with his being named Richard King Mellon Professor. Several former group members attend, allowing current group members to get to know these "names from the past".
Jan, 2015: First year Graduate student Abhijeet Das joins the group.
Dec, 2014: S. Nagaprasad Reddy (Nag) joins the group as a postdoctoral fellow.
Nov, 2014: Vamsee's paper on nonvalence correlation-bound anions has been published in Nano Lett.