Mariusz Klobukowski, University of Alberta

Latest papers

cQTP25: A new exchange-correlation functional for core-electron ionization energy.
The Journal of chemical physics · 2025 · senior author
An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x ∈ {1,2,3}).
Physical chemistry chemical physics : PCCP · 2024 · senior author
Anharmonic Vibrational Spectroscopy of Germanium-Containing Clusters, GexC4-x and GexSi4-x (x = 0-4), for Interstellar Detection.
The journal of physical chemistry. A · 2024 · senior author

All 32 publications

Latest funding

Model Core Potentials: Development and Applications
NSERC · 2017 · Principal investigator
$270,000
Model core potentials in chemistry: Developments and applications in the 21st century
NSERC · 2012 · Principal investigator
$175,000
MPrime Network (formerly MITACS) / Réseau MPrime (autrefois MITACS)
NSERC · 2009 · Co-investigator
$12,553,000

All 12 grants and awards

32 publications.

01

cQTP25: A new exchange-correlation functional for core-electron ionization energy.

Mendes RA, King NJ, Brown A, Bartlett RJ, Klobukowski M

The Journal of chemical physics2025Senior author

DOI: 10.1063/5.0294785 PMID: 41222274

02

An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x ∈ {1,2,3}).

Flowers AM, Brown A, Klobukowski M

Physical chemistry chemical physics : PCCP2024Senior author

DOI: 10.1039/d4cp02150a PMID: 39041061

03

Anharmonic Vibrational Spectroscopy of Germanium-Containing Clusters, GexC4-x and GexSi4-x (x = 0-4), for Interstellar Detection.

Flowers AM, Brown A, Klobukowski M

The journal of physical chemistry. A2024Senior author

DOI: 10.1021/acs.jpca.4c02081 PMID: 38942734

04

The Effects of Ring Strain on Cyclic Tetraaryl[5]cumulenes.

Sun B, Oakley MS, Yoshida K, Yang Y, Tommasini M, Zanchi C, Lucotti A, Ferguson MJ, Hampel F, Klobukowski M, Tykwinski RR

Chemistry (Weinheim an der Bergstrasse, Germany)2022

DOI: 10.1002/chem.202200616 PMID: 35476301

05

Computational Prediction and Experimental Validation of the Unique Molecular Mode of Action of Scoulerine.

Moshari M, Wang Q, Michalak M, Klobukowski M, Tuszynski JA

Molecules (Basel, Switzerland)2022

DOI: 10.3390/molecules27133991 PMID: 35807231

06

Mechanochemical synthesis of 0D and 3D cesium lead mixed halide perovskites.

Karmakar A, Dodd MS, Zhang X, Oakley MS, Klobukowski M, Michaelis VK

Chemical communications (Cambridge, England)2019

DOI: 10.1039/c8cc09622h PMID: 30969291

07

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2.

Oakley MS, Bao JJ, Klobukowski M, Truhlar DG, Gagliardi L

The journal of physical chemistry. A2018

DOI: 10.1021/acs.jpca.7b12366 PMID: 29870248

08

Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy.

Ayoub AT, Staelens M, Prunotto A, Deriu MA, Danani A, Klobukowski M, Tuszynski JA

International journal of molecular sciences2017

DOI: 10.3390/ijms18102042 PMID: 28937650

09

Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction.

Craddock TJA, Kurian P, Preto J, Sahu K, Hameroff SR, Klobukowski M, Tuszynski JA

Scientific reports2017

DOI: 10.1038/s41598-017-09992-7 PMID: 28852014

10

Engaging dual donor sites within an N-heterocyclic olefin phosphine ligand.

Lui MW, Shynkaruk O, Oakley MS, Sinelnikov R, McDonald R, Ferguson MJ, Meldrum A, Klobukowski M, Rivard E

Dalton transactions (Cambridge, England : 2003)2017

DOI: 10.1039/c7dt00398f PMID: 28418418

Model Core Potentials: Development and Applications

Principal investigatorNSERC2017Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$270,000

Model core potentials in chemistry: Developments and applications in the 21st century

Principal investigatorNSERC2012Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$175,000

MPrime Network (formerly MITACS) / Réseau MPrime (autrefois MITACS)

Co-investigatorNSERC2009Networks of Centres of Excellence

Principal investigators: Gupta, Arvind

$12,553,000

Model core potentials: their development and applications in computational chemical physics and biophysical chemistry

Principal investigatorNSERC2007Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$210,000

Mathematics of Information Technology and Complex Systems/Les mathématiques des technologies de l'information et des systèmes complexes

Co-investigatorNSERC2005Networks of Centres of Excellence

Principal investigators: Gupta, Arvind

$17,419,000

Model core potentials: development and application in chemistry

Principal investigatorNSERC2002Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$220,000

Parallel facility for computational studies of organometallic and excimer molecules

Principal investigatorNSERC2000Research Tools and Instruments - Category 1 (<$150,000)

Principal investigators: Klobukowski, Mariusz

$45,324

Computational studies of structure, properties, and reactions of organic and organometallic systems

Principal investigatorNSERC1998Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$95,865

Lability and reactivity of M(CO)4(n2-alkyne) complexes (M=Ru, Os): A combined synthetic, kinetic and theoretical investigation

Co-investigatorNSERC1994Collaborative Project Grants (H)

Principal investigators: Takats, Josef

$158,500

Computational studies of molecular structure and properties

Principal investigatorNSERC1994Discovery Grants Program - Individual

Principal investigators: Klobukowski, Mariusz

$54,000

From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.

Frequent collaborators

Chemistry
Oncology
Biochemistry
Laboratory Medicine and Pathology

Co-authors at University of Alberta, colored by department. Thicker lines mean more shared papers; select anyone to open their profile and their own map.

Sambasivarao Damaraju

Laboratory Medicine and Pathology

1 shared papers, latest 2015

Marek Michalak

Biochemistry

1 shared papers, latest 2022

Gordon Chan

Oncology

1 shared papers, latest 2016

Write to this professor

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Applying for

Paper to mention

Subject: Prospective PhD student Dear Professor Klobukowski, My name is [your name], and I am a [your current degree or role] at [your institution]. I am applying for a PhD position starting in [term and year]. I read your paper "cQTP25: A new exchange-correlation functional for core-electron ionization energy." (2025), and it connects closely to my own work on [your research topic]. [One or two sentences on what you did and what you learned.] Are you accepting new PhD students for [term and year]? I have attached my CV and transcripts, and I would be glad to talk at a time that suits you. Thank you for your time. Kind regards, [your name]

Mariusz Klobukowski

Latest papers

Latest funding

cQTP25: A new exchange-correlation functional for core-electron ionization energy.

An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x ∈ {1,2,3}).

Anharmonic Vibrational Spectroscopy of Germanium-Containing Clusters, GexC4-x and GexSi4-x (x = 0-4), for Interstellar Detection.

The Effects of Ring Strain on Cyclic Tetraaryl[5]cumulenes.

Computational Prediction and Experimental Validation of the Unique Molecular Mode of Action of Scoulerine.

Mechanochemical synthesis of 0D and 3D cesium lead mixed halide perovskites.

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2.

Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy.

Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction.

Engaging dual donor sites within an N-heterocyclic olefin phosphine ligand.

Model Core Potentials: Development and Applications

Model core potentials in chemistry: Developments and applications in the 21st century

MPrime Network (formerly MITACS) / Réseau MPrime (autrefois MITACS)

Model core potentials: their development and applications in computational chemical physics and biophysical chemistry

Mathematics of Information Technology and Complex Systems/Les mathématiques des technologies de l'information et des systèmes complexes

Model core potentials: development and application in chemistry

Parallel facility for computational studies of organometallic and excimer molecules

Computational studies of structure, properties, and reactions of organic and organometallic systems

Lability and reactivity of M(CO)4(n2-alkyne) complexes (M=Ru, Os): A combined synthetic, kinetic and theoretical investigation

Computational studies of molecular structure and properties

Frequent collaborators

Jack Tuszynski

Sambasivarao Damaraju

Marek Michalak

Eric Rivard

Gordon Chan

Mariusz Klobukowski

Latest papers

Latest funding

cQTP25: A new exchange-correlation functional for core-electron ionization energy.

An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x &#x2208; {1,2,3}).

Anharmonic Vibrational Spectroscopy of Germanium-Containing Clusters, GexC4-x and GexSi4-x (x = 0-4), for Interstellar Detection.

The Effects of Ring Strain on Cyclic Tetraaryl[5]cumulenes.

Computational Prediction and Experimental Validation of the Unique Molecular Mode of Action of Scoulerine.

Mechanochemical synthesis of 0D and 3D cesium lead mixed halide perovskites.

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2.

Explaining the Microtubule Energy Balance: Contributions Due to Dipole Moments, Charges, van der Waals and Solvation Energy.

Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction.

Engaging dual donor sites within an N-heterocyclic olefin phosphine ligand.

Model Core Potentials: Development and Applications

Model core potentials in chemistry: Developments and applications in the 21st century

MPrime Network (formerly MITACS) / Réseau MPrime (autrefois MITACS)

Model core potentials: their development and applications in computational chemical physics and biophysical chemistry

Mathematics of Information Technology and Complex Systems/Les mathématiques des technologies de l'information et des systèmes complexes

Model core potentials: development and application in chemistry

Parallel facility for computational studies of organometallic and excimer molecules

Computational studies of structure, properties, and reactions of organic and organometallic systems

Lability and reactivity of M(CO)4(n2-alkyne) complexes (M=Ru, Os): A combined synthetic, kinetic and theoretical investigation

Computational studies of molecular structure and properties

Frequent collaborators

Jack Tuszynski

Sambasivarao Damaraju

Marek Michalak

Eric Rivard

Gordon Chan

An investigation into transition states of cyclic tetra-atomic silicon and germanium interstellar dust compounds: SixC4-x, GexC4-x, and GexSi4-x (x ∈ {1,2,3}).