Computational Nanoscopy

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Computational Nanoscopy

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Current Laboratory Members

Postdoctoral Research Associates

An ideal postdoctoral candidate has approx. 1/3 overlap with the research lab, interested in learning new approaches from the lab to another 1/3, and the rest will be figured out as as we go along!

No opening, as fundings are pending.


Graduate Students

I am thankful for the trust and confidence of the students joining the lab. I promise great scientific challenges that are worthy of your time and efforts.

Ms. Parastoo Madhi

starting in 2025

Ms. Xin Shao

1st year M.Sc. student

Xin's focus is on open face, porous carbon materials, such as zeolite templated carbons, their structure, gas adsorption, mechanical properties.

Ms. Pimjai Pimbaotham

visiting Ph.D. student

Pimjai joined us in January 2025 from Ubon Ratchathani University (Prof. Siriporn Jungsuttiwong's laboratory) for 12 month on a Canada ASEAN and Thai Royal Jubilee fellowships. Her focus is condensation and hydrolysis reactions from proton transfer perspective; exploring nuclear quantum effects.


Undergraduate Students

I consider as a great recognition of my teaching efforts if undergraduate students from my classes decide to join the research lab. I welcome those students who are interested in participating in collaborative research projects and become part of the shared pool of personnel dedicated to a collaborative research project.

Ms. Mariana Soto

Investigating the nitrogen reduction chemistry of Cr(0) complexes with P4N4 chelate ligands.

Ms. Mehak Parihar

Atomic level mechanism of formation of oxidized Fe-S clusters in geology and biology

Mr. Kevin Jung

Investigating the ammonia oxidation chemistry of Cr(0) complexes with P4N4 chelate ligands.

Mr. Jacob Schulting

Part of the Plant Alkaloid Drug team: focus is on artonine

Mr. Max Courtney

Part of the Plant Alkaloid Drug team: focus is on tabersonine

Ms. Miah Tipton

Part of the Plant Alkaloid Drug team: focus is on evodiamine

Mr. John Villaneuva

Description of proton transfer using multi-component DFT calculations with protonic wave functions

Ms. Sarah Molina

Part of the Plant Alkaloid Drug team: focus is on camptothecin

Mr. Stefan Siljeg

Computational modeling of the reaction mechanism of nitrogen fixation reactivity with borylenes in collaboration with Dr. Conor Pranckevicius' group.


High School Students

It is such a pleasure to work with budding scientists even before they realize that they may want to be involved in scientific discovery. Depending on the candidate's interest, they can be working independently with direct supervision by the principal investigator or they can join a team of undergraduate and graduate students.

Ms. Nadifa Omar

Computational modeling of reduced sulfur species as biosignatures from astrophysical remote measurements

IF YOU ARE INTERESTED WORKING WITH US PLEASE CONTACT THE PRINCIPAL INVESTIGATOR AT ROBERT.SZILAGYI@UBC.CA

Past Laboratory Members

Visiting Professors

It was a great pleasure to welcome collaborators in the laboratory and work together on joint publications.

Dr. György Lendvay

Professor of Chemistry

University of Pannonia 

Hungarian Academy of Sciences

Budapest, Hungary


July 2017


electronic structure of Ru complexes

Dr. Yuichi Shimazaki

Professor of Chemistry

Ibaraki University

Mito, Ibaraki, Japan


December 2014


coordination chemistry of non-innocent ligands

Dr. Kenji Hara

Professor of Chemistry

Tokyo University of Technology

Hachioji, Tokyo, Japan


August 2014


XAS data collection and analysis

Dr. Seiji Mori

Professor of Chemistry

Ibaraki University

Mito, Ibaraki, Japan


September 2012


computational chemistry

Dr. Karen McFarlane Holman

Associate Professor of Chemistry
Willamette University
Salem, OR USA


June 2006


Ru-anticancer drugs


Postdoctoral Research Associates

The lab would have not been where it is without the significant contributions of the following young scientists.

Dr. Manjinder Kour

Postdoctoral scholar at Montana State University - Bozeman.


April 2022 - December 2023


Development of computational models for Fe-S mineral surfaces, nano-particles, and maquette clusters. Evaluation of Fe-S redox chemistry, reactivity by hydrogen gas, thiols, and other small molecules.


See Manjinder's recognition in the Peer J blog and in MSU's newsfeed.


She was co-advised by Dr. Eric Boyd at Montana State University - Bozeman.

Dr. Viki Kumar Prasad

After being a postdoctoral scholar at University of Toronto, he is starting his independent academic career at University of Calgary.


January 2022 - May 2022


Atomic-scale description of Temperature Desorption Processes of N-doped carbon-based materials; development of computational models for simulation of mechanical properties and ion conductivity of IONOGELs.


Viki was part of the AtomDeC Consortium.

Dr. Savio Poovathingal

Assistant Professor

Department of Mechanical Engineering

University of Kentucky

Lexington, KY


April 2017 - August 2018

(joint research associate with Dr. Tim Minton)


development of the density functional treatment of Ru-Cl-P complexes for beam/ionic-liquid surface scattering studies

Dr. Mercédesz Kiss

July 2015 - June 2016

(MTA-"Lendület" Chemical Structure/Function Laboratory, ELTE, Budapest, Hungary)


synthesis of Ir-Cl complexes, X-ray absorption spectroscopy (SSRL, Electra), density functional electronic structure

Dr. Mike Vance

Magician, Science Editor, and Professional "Student"


May 2009 - May 2011 


computational analysis of H-cluster of the FeFe-hydrogenase, roles of Fe-S minerals in activation of small molecules, such as dinitrogen, nitrite, nitrate

Dr. Gnana Sutha Siluvai Pitchai

Research Associate

Department of Chemistry

Toronto University 

Toronto, ON Canada

August 2009 - November 2010
 

electronic structure in Mo-3Fe-4S clusters and synthesis of 3:1 site differentiated [4Fe-4S] clusters

Dr. Dalia Rokhsana

Associate Professor

Department of Chemistry

Whitman College

Walla Walla, WA


September 2005 - August 2010
(joint research associate with Dr. David Dooley)

virtual chemical models for ground state electronic and geometric structures of the Cu-O(Tyr) biradical active site of galactose oxidase

Dr. Alexios Grigoropoulos

Research Associate

Department of Chemistry

Liverpool University

Liverpool, U.K.


December, 2007 - May, 2010
 

synthetic lab installation, collect and analyze multi-edge X-ray edge data, and biosynthesis of H-cluster

Dr. Ju-Guang Han

National Synchrotron Radiation Laboratory

University of Science and Technology of China

Hefei, China


October, 2005 - June, 2006


virtual chemical models of metalloenzymes using ONIOM

IF YOU ARE INTERESTED WORKING WITH US PLEASE CONTACT THE PRINCIPAL INVESTIGATORS AT ROBERT.SZILAGYI@UBC.CA

Graduate Students

I celebrate with great pride the achievements of every student who joined the lab and took their projects to successful defense.

Mr. James "Teddy" Herriman

UBC Okanagan

Defense: August 24, 2023 (M.Sc.)

Thesis: Peptide Bond Formation Mechanism for Understanding Plausibility of in aquo Emergence of Metabolism Hypothesis


Teddy joined me after an ELSI conference in Tokyo and was interested in astrobiology and computational chemistry.  He was funded by UBC's Aspire Funds. Recipient of the 2023 Judith Moldovan Award for TA-s.

Ms. Alexis England

Montana State University

Alexis carried out bioinformatics analysis of iron-sulfur metalloproteins and metalloenzymes, identified peptide sequences and synthesized [4Fe-4S] maquetters. She was co-advised with Prof. Eric Boyd, MSU; funded by NSF CLP and DOE EPSCoR. 

Mr. Garrett Olrogg

Montana State University

Garrett was involved in chemical synthesis of [4Fe-4S]-maquettes and their spectroscopic characterization. He was co-advised with Research Professor Eric Shepard, Ph.D.; funded by NSF CLP.

Mr. Attila Táborosi

Pannonia University

Defense: October 25, 2017 (Ph.D.)

Thesis: Development and Application of Nano-Kaolinite Molecular Cluster Models


After postdoctoral research at Ibaraki University in Prof. Kohzuma's followed by  Mori's laboratory, he is an Assistant Professor at Shinshu University, Nagano, Japan

Mr. Takahide Yamaguchi

Ibaraki University

Defense: February 5, 2016

Thesis: Electronic Structure Regulation of Blue Copper Protein through Non-covalent Weak Interaction 


Co-advised with Prof. Takamitsu Kohzuma. Yamaguchi san is Assistant Professor at Ibaraki University, Quantum Beam Science program.

Mr. Jeffrey Richards

Montana State University

Defense: April 28, 2016

Thesis:  Computational Investigating C-H/C-O/C-C Bond Activation by Ni(0)-Phosphine-Olefin Complexes 


Jeffrey is an organic chemistry graduate student UTEP.

Mr. Matt Queen

Montana State University

Defense: July 7, 2014

Thesis:  Development of the Molecular Level Description for Nickel(II)-Based Ligand-Exchange Thermochromism 


Matt is Assistant Professor of Chemistry at Montana State University - Billings. In addition to considerable teaching load, he continues inorganic/materials science research with undergraduates.

Ms Rhonda Barton

Montana State University

Defense: November 2013 (M.Sc.)


Environmental Engineer, City of Fort Collins, CO

Mr. Bradley Towey

Montana State University

(left the lab without graduating)


QPS Holdings, LLC, Moorhead, MN

Ms Katie Burbank

Montana State University

(left the lab without graduating)


US Ski Mountaineering Association, Salt Lake City, UT

Mr. Logan Giles

Montana State University

Defense: April 17, 2012 (Ph.D.)

Thesis: Biomimetic chemistry of FeFe-hydrogenase's catalytic cofactor, the H-cluster


Logan is a Principal Scientist at Point One USA, LLC, in Virginia Beach, VA.

Mr. David Gardenghi

Montana State University

Defense: April 10, 2012 (Ph.D.)

Thesis: X-ray absorption characterization of Fe-S clusters, metalloenzymes, nanoparticles, and minerals


David is an Associate Professor/Department Head at Bob Jones University, Greenville, SC

Mr. Travis Harris

Montana State University

Defense: November 21, 2011 (Ph.D.)

Thesis: Composition and molecular structure of nitrogenase FeMo-cofactor


Travis is an Assistant Professor at Pacific Lutheran University, Seattle, WA

Ms Linda Barr

Montana State University

(left the lab without graduation)

Ms Brittany Fonner

Montana State University

(left the lab without graduation)


Macy's, Colombus, OH

Mr. David Schwab

Montana State University

(left the lab without graduation)


Kroff Lab Services, Inc., Pittsburgh, PA

Mr. Ryan Boysen

Montana State University

Defense: November 21, 2005 (M.Sc.)

Thesis: Development of Palladium L-edge X-ray Absorption Spectroscopy


MeasureMeNow, Minneapolis/St.Paul, MN

Mr. Miklós Szabó

University of Veszprém

Defense: July 1, 2003 (Ph.D.)

Thesis: Atomic-scale Description of a Molecular Clockwork Mechanism


Staff Scientist, Richter Gedeon, LLC, Hungary


Visiting Graduate Students

The generous funding from international mobility grants allowed the following students to work in the lab.

Ms Kaye Bennett

Density Functional Tight Binding modeling of periodic zeolite templated carbon materials. 

(York University, U.K.)

Ms Mercédesz Kiss

University of Pécs, Hungary

(supported by Campus Hungary)

Ms Orsolya Fónagy

University of Pannonia, Hungary

(supported by Campus Hungary)

Mr. Balázs Zsirka

University of Pannonia, Hungary

(supported by Campus Hungary)

Mr. Takahide Yamaguchi

Ibaraki University

co-advised by Prof. Takamitsu Kohzuma

(supported by Ibaraki University)

Mr. Kawai Minoru

Ibaraki University

co-advised by Prof. Yuichi Shimazaki

(supported by Ibaraki University)

Mr. Hideyuki Takisawa

Ibaraki University

co-advised by Prof. Kiyoshi Fujisawa

(supported by Ibaraki University)


Undergraduate Students

A tremendous resource at Montana State University is a talented body of undergraduate student researchers. They often become perpetual first year graduate students with their own, independent research project.

Ms. Chuyi Yuan

UBC Okanagan

Designer of flexible fluorescent dyes for visualizing mechanical forces in biology in collaboration with Dr. Isaac Li's group.

Ms. Ashley Pablico

UBC Okanagan

Designer of rigid fluorescent dyes for visualizing mechanical forces in biology in collaboration with Dr. Isaac Li's group.Recognized for her work at the Western Canadian Undergraduate Chemistry Conference at University of Saskatoon, May 2024

Mr. Easton Bates

UBC Okanagan

Modelling of mechanical properties and physisorption of templated carbon materials using density functional tight binding and ab initio methods. 

Mr. Bhavesh Gnnanapareddy

UBC Okanagan

Cu-C bond covalency, ionic bonding and spin delocalization as measures of electronic structure features in chlorocupric complexes and crystals. 

Visiting International Research Student; funded by UBC Aspire.

Mr. Ryan Hinson

Montana State University

sophomore, chemistry professional major
computational modeling of amorphous carbon material maquettes
co-advised with Prof. Nicholas Stadie; funded by MSU USP

Mr. Rylan Rowsey

Montana State University

senior, chemistry professional major
computational modeling of amorphous carbon material maquettes
co-advised with Prof. Nicholas Stadie; funded by MSU USP

Mr. Mason DeVries

Montana State University

redox chemistry of [4Fe-4S]-maquettes

supported by NSF CLP


Mr. Luke MacHale

Montana State University

chemistry professional major
computational modeling of Fe-S clusters, nanoparticles, and minerals
funded by NSF CLP

Mr. Taylor Okon

Montana State U

chemistry professional major
redox chemistry of [4Fe-4S]-maquettes
co-advised with Research Professor Eric Shepard, Ph.D.; funded by NSF CLP.

Mr. Agustin Pineda

Montana State University

MALDI and ESI-MS characterization of [4Fe-4S]-maquettes; supported by  MSU USP/NSF


Ms. Mariquita Harris

Montana State University

supported by NSF

Ms. Becky Hanscam

University of Puget Sound

 supported by NSF

Ms. Morgan Jones

Montana State University

supported by  MSU USP and INBRE

Ms. Katherine White

Montana State University

Ms. Tacey Hicks

Montana State University

supported by MSU USP

Mr. Scott Spring

Montana State University

supported by MSU USP

Mr. Takuya Ishitsuka

Ibaraki University

co-advised by Prof. Seiji Mori

Ms. Kevin Murray

Montana State University

supported by MSU USP

Ms. Emily Gravens

Montana State University

supported by MSU USP

Mr. Gourav Krishna Nandi

Montana State University

supported by MSU USP

Mr. Matt Bacon

Montana State University

Ms. Sri Srija

Whitman College

supported by NASA NAI

Ms. Christina Flansburg

Montana State University

supported by MSU AIRO

Ms. Christine Holzwarth

Montana State University

supported by MSU INBRE

Mr. Meredith Tall Bull

Montana State University

supported by MSU AIRO

Mr. Brett Patterson

Montana State University

supported by Pleotint LLC

Mr. CJ Koll

University of Oregon

supported by NASA NAI

Mr. Ethan Edwards

Montana State University

supported by MSU USP

Mr. Tyler Arbour

Montana State University

supported by MSU CBIN

Ms. Jessica Wittman

Montana State University

supported by MSU TBI

Mr. Christian Coe

Montana State University

GHC fellow, MSU

Mr. David Mulder

Calvin College

supported by NSF REU

Mr. Ethan Walker

Fort Lewis College

supported by NSF REU

Mr. Mark A. Winslow

Montana State University

supported by MSU IBRE


High School Students

I am thankful for the MAP and AIRO programs for trusting the lab with the following students for the summer months.

Ms Tia Watson

American Indian Research Opportunity program

Mr. Martin Burgoss

Bozeman High School

Mr. Johann Martinez

Montana Apprenticeship Program

(visiting student from Puerto Rico)

Copyright © 2019-2021 Computational Nanoscopy in Montana

                    2021-2025 Computational Nanoscopy in the Okanagan 

Last update: May 4, 2025

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