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Mark S. Gordon

iowa state university

90H-index
734Paper Count
6.8WCitation Count
Published Papers 91
Publication Date
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Speeding Up Hartree–Fock in JuliaChem with Density Fitting
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-05
err0
errOAAI
errJohn J. Hayes; Mark S. Gordon
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Atoms and Bonds as Synergisms of Interacting Electrons and Nuclei. The Origin of Chemical Bonds in Polyatomic Molecules
errJournal of the American Chemical Society
IF15.6
err2025-11-05
err0
PREAI
errDaniel Del Angel Cruz; Mark S. Gordon; Klaus Ruedenberg
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Preferred Orientation of a Physisorbed Molecular Catalyst and Implications for Selectivity
errACS PHYSICAL CHEMISTRY AU
IF4.3
err2025-03-01
err0
errOAAI
errLaurent, Guillaume P.; Leonard, Samuel L.; Halder, Mita; Culver, Damien B.; Xu, Peng; Gordon, Mark S.; Perras, Frederic A.
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Systematic Investigation of Electronic States and Bond Properties of LnO, LnO+, LnS, and LnS+ (Ln = La-Lu) by Spin-Orbit Multiconfiguration Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-18
err0
PREAI
errNakamura, Taiji; Schoendorff, George; Yang, Dong-Sheng; Gordon, Mark S.
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A Merger of the Spin-Flip ORMAS Approach and the MC-PDFT Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-25
err0
PREAI
errFerreras, Katherine N.; Gordon, Mark S.
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The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-03-07
err4
PREAI
errSattasathuchana, Tosaporn; Xu, Peng; Bertoni, Colleen; Kim, Yu Lim; Leang, Sarom S.; Pham, Buu Q.; Gordon, Mark S.
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Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-25
err8
PREAI
errDatta, Dipayan; Gordon, Mark S.
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The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-04
err29
errOAAI
errZahariev, Federico; Xu, Peng; Westheimer, Bryce M.; Webb, Simon; Galvez Vallejo, Jorge; Tiwari, Ananta; Sundriyal, Vaibhav; Sosonkina, Masha; Shen, Jun; Schoendorff, George; Schlinsog, Megan; Sattasathuchana, Tosaporn; Ruedenberg, Klaus; Roskop, Luke B.; Rendell, Alistair P.; Poole, David; Piecuch, Piotr; Pham, Buu Q.; Mironov, Vladimir; Mato, Joani; Leonard, Sam; Leang, Sarom S.; Ivanic, Joe; Hayes, Jackson; Harville, Taylor; Gururangan, Karthik; Guidez, Emilie; Gerasimov, Igor S.; Friedl, Christian; Ferreras, Katherine N.; Elliott, George; Datta, Dipayan; Cruz, Daniel Del Angel; Carrington, Laura; Bertoni, Colleen; Barca, Giuseppe M. J.; Alkan, Melisa; Gordon, Mark S.
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Computational and Mechanistic Studies of Pd-Catalyzed Alkene Carboacylation via Ester C-O Bond Activation
errACS CATALYSIS
IF13.1
err2023-07-11
err0
PREAI
errAlkan, Melisa; Banovetz, Haley K. K.; Gordon, Mark S. S.; Stanley, Levi M. M.
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Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-06-21
err4
errOAAI
errAlkan, Melisa; Pham, Buu Q. Q.; Hammond, Jeff R. R.; Gordon, Mark S. S.
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The Risk of Depression in a Large Huntington Disease Population Compared With Controls: Analysis of the Enroll-HD Registry Data
errNEUROLOGY
IF8.5
err2023-04-25
err0
PREAI
errReshef, Shoshana; Smith, Gerald; Harari, Ofir; Gordon, Mark; Ribalov, Rinat; Lengil, Tamar; Leo, Sam; Willock, Rosa; Zurita, Jose; Furr-Stimming, Erin; Sung, Victor
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The nature of the chemical bond
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-04
err4
errOAAI
errDunning Jr, Thom H.; Gordon, Mark S.; Xantheas, Sotiris S.
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Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-03
err11
errOAAI
errPham, Buu Q.; Alkan, Melisa; Gordon, Mark S.
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errSave
Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
errACS OMEGA
IF4.3
err2022-07-12
err1
errOAAI
errMarkutsya, Sergiy; Haley, Austin; Gordon, Mark S.
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errSave
A Task-Based Approach to Parallel Restricted Hartree-Fock Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-04-04
err5
PREAI
errPoole, David; Vallejo, Jorge L. Galvez; Gordon, Mark S.
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Faster Self-Consistent Field (SCF) Calculations on GPU Clusters
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-11-15
err37
PREAI
errBarca, Giuseppe M. J.; Alkan, Melisa; Galvez-Vallejo, Jorge L.; Poole, David L.; Rendell, Alistair P.; Gordon, Mark S.
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Electronic Structure Theory Calculations Using Modern Architectures: KNL vs Haswell
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-10-26
err1
PREAI
errHarville, Taylor; Gordon, Mark S.
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A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-07-19
err30
errOAAI
errDatta, Dipayan; Gordon, Mark S.
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errSave
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-11-18
err35
PREAI
errBarca, Giuseppe M. J.; Galvez-Vallejo, Jorge L.; Poole, David L.; Rendell, Alistair P.; Gordon, Mark S.
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errSave
Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2020-07-14
err24
PREAI
errGuidez, Emilie B.; Gordon, Mark S.; Ruedenberg, Klaus
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errSave

Research Directions

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Co-authors
Cooperation Journals
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John A. Pople
H-index: 142 · Papers: 735
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Andrea Natale
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Mark E. Thompson
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I
Ian Foster
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