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Institute for Quantum Science and Technology

Publications by D. R. Salahub

Refereed Journal Publications

20262 publications
  1. S. Ghosh, A. Oshi and D. R. Salahub, New range-separated screened and full-range hybrid functionals, Journal of Chemical Physics 164(11): 111102 (10 pp.), 20 March 2026.
  2. M. P. Lourenço, H. Zadeh Haghighi, J. Hostaš, M. Naseri, D. Gaur, C. Simon and D. R. Salahub, Exploring quantum active learning for materials design and discovery, Physical Chemistry Chemical Physics 28(14): 8604 - 8617, 10 March 2026.
20257 publications
  1. M. Naseri, G. S. Diaz, D. R. Salahub and S. Gusarov, Systematic evaluation of hardware-efficient ansätze for accurate quantum chemistry calculation in hybrid quantum algorithms, Computational and Theoretical Chemistry 1254(11): 115541 (13 pp.), 1 December 2025.
  2. M. P. Lourenço, R. Shukla, M. Naseri, D. Gaur, U. Singh, S. Gusarov and D. R. Salahub, Seeking metal–organic frameworks for hydrogen storage using classical and quantum active learning, Physical Chemistry Chemical Physics 27(43): 23365 - 23379, 1 October 2025.
  3. S. Ghosh, A. Oshi and D. R. Salahub, Toward versatility: A flexible generalized gradient approximation exchange functional, Journal of Chemical Theory and Computation 21(19): 9234 - 9238, 25 September 2025.
  4. M. Naseri, M. P. Lourenço, V. K. Prasad, R. Shukla, Y. Naseri, G. S. Diaz, D. Gaur, S. Gusarov and D. R. Salahub, ABO3 materials clustering with quantum swap-test algorithm, Computational Materials Science 259(11): 114178 (10 pp.), 1 September 2025.
  5. B. Farhadi, H. Shahmohamadi, Z. Xu, J.-J. Zhang, T. Tang, M. Naseri, S. Gusarov and D. R. Salahub, Monolayer Ba2TiO4 and Sr2TiO4 perovskenes: A first-principles study, Materials Today Communications 48(11): 113581 (14 pp.), 1 September 2025.
  6. J. C. Garcia, B. Selvakumar, A. Ndubuisi, J. Ghosh, K. M. Alam, N. Kumar, D. R. Salahub, V. Thangadurai and K. Shankar, Narrow band gap base metal double perovskite oxides through copper doping of Ba2Ca0.67Nb1.33O6, Ceramics International 51(20): 29909 - 29919, 1 August 2025.
  7. M. P. Lourenço, M. Naseri, L. Barrios Herrera, H. Zadeh Haghighi, D. Gaur, C. Simon and D. R. Salahub, Quantum active learning for structural determination of doped nanoparticles - A case study of 4AI@Si11, Journal of the Brazilian Chemical Society 36(8): e20250054 (9 pp.), 14 April 2025.
20246 publications
  1. J.-W. Bai, X.-C. Liu, T.-Y. Lei, Y.-W. Zhou, W.-P. Guo, D. R. Salahub and X.-D. Wen, Automated exploration of heterogeneous catalysis with a gas-solid nanoreactor, ACS Catalysis 14(24): 18570 - 18578, 5 December 2024.
  2. D. R. Salahub, L. Barrios Herrera, M. Naseri, H. Shahmohamadi, C. Simon, H. Zadeh Haghighi, D. Gaur, C. Bellinger, S. Gusarov, J. Hostaš, A. Tchagang, P. Calaminici, A. M. Köster and M. P. Lourenço, Towards ML- and QML-accelerated discovery of catalytic materials and mechanisms – a progress review, Proceedings of 26th International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXVI), Jaipur, India, 14 Oct 2023 - 20 Oct 2023, Published by Springer, New York, 13 June 2024. (accepted or in press).
  3. S. Ghosh, J. C. Garcia, B. Selvakumar, A. Ndubuisi, K. Shankar, V. Thangadurai and D. R. Salahub, Substitutional Cu doping at Ca and Nb sites in Ba3CaNb2O9 towards improved photoactivity – A first-principles HSE06 study, Journal of Physical Chemistry C 128(20): 8169 - 8180, 13 May 2024.
  4. L. Barrios Herrera, M. P. Lourenço, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3), Journal of Computational Chemistry 1: 27346 (14 pp.), 29 March 2024.
  5. M. P. Lourenço, J. Hostaš, C. Bellinger, A. Tchagang and D. R. Salahub, Reinforcement learning for in silico determination of adsorbate—substrate structures, Journal of Computational Chemistry 1: 27322 (14 pp.), 15 February 2024.
  6. X. Hu, K. S. Amin, M. Schneider, C. Lim, D. R. Salahub and C. Baldauf, System-specific parameter optimization for nonpolarizable and polarizable force fields, Journal of Chemical Theory and Computation 20(3): 1448 - 1464, 27 January 2024.
20237 publications
  1. M. Naseri, S. Amirian, M. Faraji, M. A. Rashid, M. P. Lourenço, V. Thangadurai and D. R. Salahub, Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations, Physical Chemistry Chemical Physics 26: 946 - 957, 20 November 2023.
  2. J. Hostaš, K.O. Pérez-Becerra, P. Calaminici, L. Barrios Herrera, M. P. Lourenço, A. Tchagang, D. R. Salahub and A. M. Köster, How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2, Journal of Chemical Physics 159: 184301 (14 pp.), 10 November 2023.
  3. M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, QMLMaterial─A quantum machine learning software for material design and discovery, Journal of Chemical Theory and Computation 19(17): 5999 - 6010, 5 August 2023.
  4. M. Naseri, S. Gusarov and D. R. Salahub, Quantum machine learning in materials prediction: A case study on ABO3 perovskite structures, Journal of Physical Chemistry Letters 14(31): 6940 - 6947, 27 July 2023.
  5. M. Naseri, D. R. Salahub, S. Amirian, H. Shahmohamadi, M. A. Rashid, M. Faraji and N. Fatahi, Multi-functional lead-free Ba2XSbO6 (X = Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study, Materials Today Communications 35: 105617 (11 pp.), 1 June 2023.
  6. M. P. Lourenço, A. Tchagang, K. Shankar, V. Thangadurai and D. R. Salahub, Active learning for optimum experimental design—insight into perovskite oxides, Canadian Journal of Chemistry 101(9): 734 - 744, 31 May 2023.
  7. M. P. Lourenço, J. Hostaš, L. Barrios Herrera, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, GAMaterial—A genetic-algorithm software for material design and discovery, Journal of Computational Chemistry 44(7): 801 - 868, 15 March 2023.
202210 publications
  1. M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, Automatic structural elucidation of vacancies in materials by active learning, Physical Chemistry Chemical Physics 24: 25227 - 25239, 4 October 2022.
  2. A. M. Teale, D. R. Salahub and et al., DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Physical Chemistry Chemical Physics 24: 28700 - 28781, 10 August 2022.
  3. M. Naseri, D. R. Salahub, S. Amirian and M. A. Rashid, Computational investigation of Ba2ZrTiO6 double perovskite for optoelectronic and thermoelectric applications, Journal of Solid State Chemistry 314: 123385 (10 pp.), 7 July 2022.
  4. M. Naseri, D. R. Salahub, T. V. Vu and H. Zakaryae, XSnS3 (X = Ga, In) monolayer semiconductors as photo-catalysts for water splitting: a first principles study, Journal of Materials Chemistry C 10: 11412 - 11423, 4 July 2022.
  5. M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, A new active learning approach for adsorbate-substrate structural elucidation in silico, Journal of Molecular Modeling 28: 178 (11 pp.), 3 June 2022.
  6. Rishabh, H. Zadeh Haghighi, D. R. Salahub and C. Simon, Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesis, PLoS Computational Biology 18(6): e1010198 (18 pp.), 2 June 2022.
  7. O. Golami, K. Sharman, R. Ghobadi, S. C. Wein, H. Zadeh Haghighi, C. Gomes da Rocha, D. R. Salahub and C. Simon, Ab initio and group theoretical study of properties of a carbon trimer defect in hexagonal boron nitride, Physical Review B 105(18): 184101 (17 pp.), 2 May 2022.
  8. D. R. Salahub, Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond, Physical Chemistry Chemical Physics 24: 9051 - 9081, 1 April 2022. (tutorial review).
  9. Y.-Y. Chu, Y. Zhang, Q.-K. Wang, J.-Y. Zhang, X. Wang, D.-W. Wang, D. R. Salahub, Q.-R. Xu, S.-Y. Wang, X. Jiang and D.-Q. Wei, A transformer-based model to predict peptide–HLA class I binding and optimize mutated peptides for vaccine design, Nature Machine Intelligence 4: 300 - 311, 23 March 2022.
  10. M. Naseri, J. Jalilian, D. R. Salahub, M. P. Lourenço and G. Rezaei, Hexatetra-carbon: A novel two-dimensional semiconductor allotrope of carbon, Computation 10(2): 19 (9 pp.), 25 January 2022.
20218 publications
  1. F. A. Delesma, R. I. Delgado-Venegas, D. R. Salahub, J. M. del Campo, J. N. Pedroza-Montero, P. Calaminici and A. M. Köster, Self-consistent auxiliary density perturbation theory, Journal of Chemical Theory and Computation 17(11): 6934 - 6946, 28 October 2021.
  2. F. Calvo and D. R. Salahub, Preface to the special collection in honor of Fernand Spiegelman, Theoretical Chemistry Accounts 140: 133, 3 September 2021.
  3. M. P. Lourenço, L. Barrios Herrera, J. Hostaš, P. Calaminici, A. M. Köster, A. Tchagang and D. R. Salahub, Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters, Theoretical Chemistry Accounts 140: 116 (10 pp.), 2 August 2021.
  4. M. P. Lourenço, B. R. L. Galvão, L. Barrios Herrera, J. Hostaš, A. Tchagang, M. X. Silva and D. R. Salahub, A new active learning approach for global optimization of atomic clusters, Theoretical Chemistry Accounts 140: 62 (13 pp.), 17 May 2021.
  5. Y.-Y. Chu, X.-H. Wang, Q.-Y. Dai, Y.-J. Wang, Q.-K. Wang, S.-L. Peng, X.-Y. Wei, J.-F. Qiu, D. R. Salahub, Y. Xiong and D.-Q. Wei, MDA-GCNFTG: identifying miRNA-disease associations based on graph convolutional networks via graph sampling through the feature and topology graph, Briefings in Bioinformatics 22(6): 1 - 19, 3 May 2021.
  6. J. Hostaš, A. Tchagang, M. P. Lourenço, A. M. Köster and D. R. Salahub, Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles, Theoretical Chemistry Accounts 140: 44 (11 pp.), 19 April 2021.
  7. J. Smith, H. Zadeh Haghighi, D. R. Salahub and C. Simon, Radical pairs may play a role in xenon-induced general anesthesia, Scientific Reports 11: 6287 (13 pp.), 18 March 2021.
  8. Y.-Y. Chu, A. C. Kaushik, X.-G. Wang, W. Wang, Y.-F. Zhang, X.-Q. Shan, D. R. Salahub, Y. Xiong and D.-Q. Wei, DTI-CDF: a cascade deep forest model towards the prediction of drug-target interactions based on hybrid features, Briefings in Bioinformatics 22(1): 451 - 462, 1 January 2021.
20204 publications
  1. B. R. L. Galvão, L. P. Viegas, D. R. Salahub and M. P. Lourenço, Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters, Journal of Molecular Modeling 26: 303 (8 pp.), 16 October 2020.
  2. K. S. Amin, X.-J. Hu, D. R. Salahub, C. Baldauf, C. Lim and S. Y. Noskov, Benchmarking polarizable and non-polarizable force fields for Ca2+peptides against a comprehensive QM dataset , Journal of Chemical Physics 153(14): 144102 (16 pp.), 8 October 2020.
  3. Y.-Y. Chu, X.-Q. Shan, T.-H. Chen, M.-M. Jiang, Y.-J. Wang, Q.-K. Wang, D. R. Salahub, Y. Xiong and D.-Q. Wei, DTI-MLCD: predicting drug-target interactions using multi-label learning with community detection method, Briefings in Bioinformatics 22(3): 1 - 15, 23 September 2020.
  4. M. K. Chini, S. G. Srinivasan, N. K. Tailor, Yukta, D. R. Salahub and S. Satapathi, Lead-free, stable mixed halide double perovskites Cs2AgBiBr6 and Cs2AgBiBr6−xClx A detailed theoretical and experimental study, Chemical Physics 529(11): 110547 (8 pp.), 15 January 2020.
20194 publications
  1. H.-J. Ren, X.-W. Cao, Y.-H. Zhang, M. Chehelamirani and D. R. Salahub, Theoretical investigation of 6-mercaptopurine isomers adsorption on the Au(001) surface: Revealing the fate of different isomers, ACS Omega 5(1): 610 - 618, 30 December 2019.
  2. E. A. Vialykh, D. R. Salahub and G. Achari, Metal-ion binding by humic substances as emergent functions of labile supramolecular assemblies, Environmental Chemistry 17(3): 252 - 265, 1 October 2019.
  3. E. A. Vialykh, D. R. Salahub, G. Achari, R. L. Cook and C. H. Langford, Emergent functional behaviour of humic substances perceived as complex labile aggregates of small organic molecules and oligomers, Environmental Chemistry 16(7): 505 - 516, 11 June 2019.
  4. A. de la Lande, A. Alvarez-Ibarra, K. Hasnaoui, F. Cailliez, X.-J. Wu, T. Mineva, J. Cuny, P. Calaminici, L. López-Sosa, G. Geudtner, I. Navizet, C. G. Iriepa, D. R. Salahub and A. M. Köster, Molecular simulations with in-deMon2k QM/MM, a tutorial-review, Molecules 24(9): 1653 (31 pp.), 26 April 2019.
20183 publications
  1. X.-J. Wu, A. Alvarez-Ibarra, D. R. Salahub and A. de la Lande, Retardation in electron dynamics simulations based on time-dependent density functional theory, European Physical Journal D 72(206): 1 - 11, 4 December 2018.
  2. H.-L. Zhao, X. Sheng, S. Fabris, D. R. Salahub, T. Sun and L. Du, Heterogeneous reactions of SO2 on the hematite(0001) surface , Journal of Chemical Physics 149(19): 194703 (9 pp.), 19 November 2018.
  3. S. Ahmadi, L. Barrios Herrera, M. Chehelamirani, J. Hostaš, S. Jalife and D. R. Salahub, Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: a tutorial review, International Journal of Quantum Chemistry 118(9): e25558 (34 pp.), 17 January 2018. (Special issue in honour of Nino Russo, Early View (2017)).
20177 publications
  1. P. Piazzetta, T. Marino, N. Russo and D. R. Salahub, The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases, Coordination Chemistry Reviews 345: 73 - 85, 15 August 2017. (Special issue on Chemical Bonding in Inorganic Specials "State of Art" Coordination Chemistry Review, 50 Years of Progress).
  2. H. R. Zhekova, V. A. Ngo, M. C. da Silva, D. R. Salahub and S. Y. Noskov, Selective ion binding and transport by membrane proteins A computational perspective, Coordination Chemistry Reviews 345: 108 - 136, 15 August 2017. (Special issue on Chemical Bonding in Inorganic Specials "State of Art" Coordination Chemistry Review, 50 Years of Progress).
  3. X.-J. Wu, J.-M. Teuler, F. Cailliez, C. Clavaguéra, D. R. Salahub and A. de la Lande, Simulating electron dynamics in polarizable environments, Journal of Chemical Theory and Computation 13(9): 3985 - 4002, 24 July 2017.
  4. M. Chehelamirani and D. R. Salahub, Effect of dispersion corrections on Covalent and Non-covalent Interactions in DFTB Calculations, Structural Chemistry 28(5): 1399 - 1407, 8 June 2017.
  5. X.-H. Li, M. C. da Silva and D. R. Salahub, First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB2)n CrAl with n = 1, 2, 3, Journal of Alloys and Compounds 698: 291 - 303, 25 March 2017.
  6. P. Piazzetta, T. Marino, N. Russo and D. R. Salahub, Explicit water molecules play a key role in the mechanism of rhodium-substituted human carbonic anhydrase, ChemCatChem 9: 1047 - 1053, 15 February 2017.
  7. M. Chehelamirani, M. C. da Silva and D. R. Salahub, Electronic properties of carbon nanotubes complexed with a DNA nucleotide, Physical Chemistry Chemical Physics 19(10): 7333 - 7342, 13 February 2017.
20162 publications
  1. X.-C. Liu, M. Wahiduzzaman, A. F. Oliveira, T. Heine and D. R. Salahub, Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide, Theoretical Chemistry Accounts 135: 168 (14 pp.), 20 June 2016.
  2. W. Li, S. G. Srinivasan, D. R. Salahub and T. Heine, Ni on the CeO2 (110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies, Physical Chemistry Chemical Physics 18(16): 11139 - 11149, 20 March 2016.
20159 publications
  1. N. Manin, I. Zdravkovic, M. C. da Silva, O. Eliseeva, A. Dyshin, O. Yasar, D. R. Salahub, A. M. Kolker, M. G. Kiselev and S. Y. Noskov, LiCl solvation in N-methyl-Acetamide (NMA) as a model for understanding of Li+ binding to amide plane, Physical Chemistry Chemical Physics 18(5): 4191 - 4200, 7 December 2015.
  2. V. A. Ngo, M. X. Silva, M. Kubilius, H. Li, M. Elstner, B. Roux, Q. Cui, D. R. Salahub and S. Y. Noskov, Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins, Journal of Chemical Theory and Computation 11(10): 4992 - 5001, 22 September 2015.
  3. A. de la Lande, V. Moliner and D. R. Salahub, Editorial - Measurement and prediction of quantum coherence effects in biological processes, Physical Chemistry Chemical Physics 17: 30772 - 30774, 17 September 2015.
  4. A. de la Lande, N. Gillet, S.-F. Chen and D. R. Salahub, Progress and challenges in simulating and understanding electron transfer in proteins, Archives of Biochemistry and Biophysics 582: 28 - 41, 15 September 2015. special issue on “Computer simulations of proteins, from structure to function”.
  5. P. Piazzetta, T. Marino, N. Russo and D. R. Salahub, Direct hydrogenation of carbon dioxide by an artificial reductase obtained by substituting rhodium for zinc in the carbonic anhydrase catalytic center. A mechanistic study, ACS Symposium Series 5(9): 5397 - 5409, 5 August 2015.
  6. X.-C. Liu and D. R. Salahub, Application of topological analysis of the electron localization function to the complexes of molybdenum carbide nanoparticles with unsaturated hydrocarbons, Canadian Journal of Chemistry 94(4): 282 - 292, 10 July 2015. (Calgary Special Issue).
  7. D. R. Salahub, S. Y. Noskov, B. B. Lev, R. Zhang, V. A. Ngo, A. Goursot, P. Calaminici, A. M. Köster, A. Alvarez-Ibarra, D. Mejía-Rodríguez, J. Řezáč, F. Cailliez and A. de la Lande, QM/MM calculations with deMon2k, Molecules 20(3): 4780 - 4812, 16 March 2015.
  8. X.-C. Liu and D. R. Salahub, Molybdenum carbide nanocatalysts at work in the in-situ environment: a DFTB and QM(DFTB)/MM study, Journal of the American Chemical Society 137(12): 4249 - 4259, 16 March 2015.
  9. H. Li, V. A. Ngo, M. C. da Silva, D. R. Salahub, K. Kallahan, B. Roux and S. Y. Noskov, Representation of ion-protein interactions using the Drude polarizable force-field, Journal of Physical Chemistry B special issue: A - P, 10 January 2015.
20142 publications
  1. R. Zhang, A. Bhattacharjee, M. J. Field and D. R. Salahub, Multiple proton relay routes in the reactionmechanism of RNAP II: Assessing the effect of structural model, Proteins 83(2): 268 - 281, 18 December 2014.
  2. C. de Oliviera, D. R. Salahub, H. de Abreu and H. A. Duarte, Native defects in α-Mo2C: Insights from first-principles calculations, Journal of Physical Chemistry C 118(44): 25517 - 25524, 9 October 2014.
20133 publications
  1. X.-C. Liu, A. Tkalych, B. Zhou and D. R. Salahub, Adsorption of hexacyclic C6H6, C6H8, C6H10 and C6H12 on a Mo-terminated α-Mo2C (0001) surface, Journal of Physical Chemistry C 117(14): 7069 - 7080, 19 March 2013.
  2. F. Ahmed, R. Miura, N. Hatakeyama, H. Takaba, A. Miyamoto and D. R. Salahub, Quantum chemical molecular dynamics study of the water-gas shift reaction on a Pd/MgO(100) catalyst surface, Journal of Physical Chemistry C 117(10): 5051 - 5066, 18 February 2013.
  3. A. de la Lande, N. S. Babcock, J. Řezáč, B. C. Sanders and D. R. Salahub, Correction: Surface residues dynamically organize water bridges to enhance electron transfer between proteins (PNAS, vol 107, pg 11799, 2010), Proceedings of the National Academy of Sciences of the United States of America 110(3): 1136 - 1137, 15 January 2013.
20125 publications
  1. A. Goursot, T. Mineva, J. M. Vásquez-Pérez, P. Calaminici, A. M. Köster and D. R. Salahub, Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study, Physical Chemistry Chemical Physics 15(3): 860 - 867, 14 November 2012.
  2. A. Alvarez-Ibarra, A. M. Köster, R. Zhang and D. R. Salahub, Asymptotic expansion for electrostatic embedding integrals in QM/MM calculations, Journal of Chemical Theory and Computation 8(11): 4232 - 4238, 30 August 2012.
  3. Y. Zhang and D. R. Salahub, A theoretical study of the mechanism of the nucleotidyl transfer reaction catalyzed by yeast RNA polymerase II, Science China Chemistry 55(9): 1887 - 1894, 3 August 2012.
  4. B. Zhou, X.-C. Liu, J. Cuervo and D. R. Salahub, Density functional study of benzene adsorption on the α-Mo 2C(0001) surface, Structural Chemistry 23(5): 1459 - 1466, 4 June 2012.
  5. A. de la Lande, N. S. Babcock, J. Řezáč, B. Lévy, B. C. Sanders and D. R. Salahub, Quantum effects in biological electron transfer, Physical Chemistry Chemical Physics 14(17): 5902 - 5918, 20 March 2012.
20112 publications
  1. G. Geudtner, P. Calaminici, J. Carmona-Espíndola, J. M. del Campo, V. D. Domínguez-Soria, R. F. Moreno, G. U. Gamboa, A. Goursot, A. M. Köster, J. U. Reveles, T. Mineva, J. M. Vásquez-Pérez, A. Vela, B. Zúñinga-Gutierrez and D. R. Salahub, deMon2k, Wiley Interdisciplinary Reviews: Computational Molecular Science 2(4): 548 - 555, 21 November 2011.
  2. A. de la Lande, J. Řezáč, B. Lévy, B. C. Sanders and D. R. Salahub, Transmission coefficients for chemical reactions with multiple states: Role of quantum decoherence, Journal of the American Chemical Society 133(11): 3883 - 3894, 23 March 2011.
20105 publications
  1. A. de la Lande, D. R. Salahub, J. Maddaluno, A. Scemama, J. Pilme, O. Parisel, H. Gérard, M. Caffarel and J.-P. Piquemal, Spin-driven activation of dioxygen in various metalloenzymes and their inspired models, Journal of Computational Chemistry 32(6): 1178 - 1182, 29 November 2010.
  2. A. Goursot, T. Mineva, C. Bissig, J. Gruenberg and D. R. Salahub, Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers, Journal of Physical Chemistry B 114(47): 15712 - 15720, 5 November 2010.
  3. A. de la Lande, N. S. Babcock, J. Řezáč, B. C. Sanders and D. R. Salahub, Surface residues dynamically organize water bridges to enhance electron transfer between proteins, Proceedings of the National Academy of Sciences 107(26): 11799 - 11804, 29 June 2010.
  4. A. de la Lande and D. R. Salahub, Derivation of interpretative models for long range electron transfer from constrained density functional theory, Journal of Molecular Structure: THEOCHEM 943(41277): 115 - 120, 15 March 2010.
  5. B. B. Lev, D. R. Salahub and S. Y. Noskov, Na(+), K (+) and Tl(+) hydration from QM/MM computations and MD simulations with a polarizable force field., Interdisciplinary sciences, computational life sciences 2(1): 12 - 20, 28 January 2010.
20096 publications
  1. L. E. V. Bogdan, R. Zhang, A. de la Lande, D. R. Salahub and S. Y. Noskov, The QM-MM interface for CHARMM-deMon, Journal of Computational Chemistry 31(5): 1015 - 1023, 21 December 2009.
  2. J. Řezáč and D. R. Salahub, Multilevel fragment-based approach (MFBA): A novel hybrid computational method for the study of large molecules, Journal of Chemical Theory and Computation 6(1): 91 - 99, 16 December 2009.
  3. A. Goursot, T. Mineva, S. Krishnamurty and D. R. Salahub, Structural analysis of phosphatidyl choline lipids and glycerol precursors, Canadian Journal of Chemistry 87(10): 1261 - 1267, 29 July 2009.
  4. A. de la Lande, D. R. Salahub, V. Moliner, H. Gérard, J.-P. Piquemal and O. Parisel, Dioxygen activation by mononuclear copper enzymes: Insights from a tripodal ligand mimicking their CuM coordination sphere, Inorganic Chemistry 48(15): 7003 - 7005, 8 July 2009.
  5. J. Řezáč, J. Fanfrlík, D. R. Salahub and P. Hobza, Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes, Journal of Chemical Theory and Computation 5(7): 1749 - 1760, 26 May 2009.
  6. R. Zhu, A. de la Lande, R. Zhang and D. R. Salahub, Exploring the molecular origin of the high selectivity of multisubunit RNA polymerases by stochastic kinetic models., Interdisciplinary sciences, computational life sciences 1(2): 91 - 98, 19 February 2009.
20084 publications
  1. S. Krishnamurty, M. Stefanov, T. Mineva, S. Bégu, J. M. Devoisselle, A. Goursot, R. Zhu and D. R. Salahub, Lipid thermodynamics: Melting is molecular, ChemPhysChem 9(16): 2321 - 2324, 1 November 2008.
  2. S. Krishnamurty, M. Stefanov, T. Mineva, S. Bégu, J. M. Devoisselle, A. Goursot, R. Zhu and D. R. Salahub, Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine), Journal of Physical Chemistry B 112(42): 13433 - 13442, 23 October 2008.
  3. R. Zhu and D. R. Salahub, Delay stochastic simulation of single-gene expression reveals a detailed relationship between protein noise and mean abundance, FEBS Letters 582(19): 2905 - 2910, 20 August 2008.
  4. R. Zhu, F. Janetzko, Y. Zhang, A. C. T. Van Duin, W. A. Goddard III and D. R. Salahub, Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations, Theoretical Chemistry Accounts 120(4-6): 479 - 489, 1 July 2008.
19701 publication
  1. O. Strausz, R. J. Norstrom, D. R. Salahub, R. K. Gosavi, H. E. Gunning and I. G. Csizmadia, Mercury 6(3P1) photosensitization of mono- and difluoroethylenes. Correlation of mechanism with calculated molecular orbital energy levels, Journal of the American Chemical Society 92(22): 6395 - 6402, 4 November 1970.
00001 publication
  1. E. Brocławik and D. R. Salahub, Density functional theory and quantum chemistry: Metals and metal oxides, Journal of Molecular Catalysis 82(41308): 117 - 129, .

Conference Publications

20152 publications
  1. G. Vattay, D. R. Salahub, I. Csabai, A. Nassimi and S. A. Kauffman, Quantum criticality at the origin of life, 3 July 2015, Proceedings of 7th International Workshop DICE 2014 Spacetime - Matter - Quantum Mechanics , H T Elze, L Diósi, L Fronzoni, J J Halliwell, C Kiefer, E Prati and G Vitiello, eds. 626: 012023 (10 pp.), Castiglioncello, Italy, 15 Sep 2014 - 19 Sep 2014, Published by IOP Publishing (ISBN 9781510808010). Journal of Physics: Conference Series.
  2. X.-C. Liu and D. R. Salahub, Molybdenum carbide nanoparticles as catalysts for oil sands upgrading dynamics and free-energy profiles, 23 March 2015, Proceedings of 11th International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2015), Athens, Greece, 20 Mar 2015 - 23 Mar 2015.
20141 publication
  1. X.-C. Liu and D. R. Salahub, Molybdenum carbide nanoparticles as catalysts for hydrogenation reactions, between the cluster and bulk perspectives, 3 July 2014, Proceedings of 14th International Conference on Computational and Mathematical Methods in Science and Engineering (2014 CMMSE), Cadiz, Spain, 3 Jul 2014 - 7 Jul 2014.
20121 publication
  1. T. Mineva, S. Krishnamurty, D. R. Salahub and A. Goursot, Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study, International Journal of Quantum Chemistry, 13 February 2012 113(5): 631 - 636.

Book Chapters

20211 publication
  1. S. B. Dwadasi, K. S. Amin, D. R. Salahub and S. Y. Noskov, QM/MM simulations of proteins: Is explicit inclusion of polarization on the horizon?, Chapter 3, section in book: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments , Dennis R. Salahub & D.-Q. Wei, eds., 2021 (ISBN 978-1-83916-178-0). published by Royal Society of Chemistry.
20191 publication
  1. A. de la Lande and D. R. Salahub, Extending the domain of application of constrained density functional theory to large molecular systems, section in book: Concepts and methods in modern theoretical chemistry, two volume set, S. K. Ghosh & P. K. Chattaraj, eds., Chapter 10, 2019 (ISBN 9780429069598 (eBook)). (20 pages) published by CRC Press in Boca Raton of United States of America..
20171 publication
  1. P. Calaminici, A. Alvarez-Ibarra, D. Cruz-Olvera, V. D. Domínguez-Soria, R. Flores-Moreno, G. U. Gamboa, G. Geudtner, A. Goursot, D. Mejía-Rodríguez, D. R. Salahub, B. Zuniga-Gutierrez and A. M. Köster, Auxiliary density functional theory: from molecules to nanostructures, section in book: Handbook of Computational Chemistry, Jerzy Leszczynski, Anna Kaczmarek-Kedziera, Tomasz Puzyn, Manthos G. Papadopoulos, Heribert Reis, Manoj K. Shukla , eds.: 795 - 860, 2017 (ISBN 978-3-319-27281-8). Springer.
20161 publication
  1. A. de la Lande, F. Cailliez and D. R. Salahub, Electron transfer reactions in enzymes: Seven things that might break down in vanilla Marcus theory and how to fix them if they do, section in book: Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, Inaki Tunon, Vicent Moliner, eds., Chapter 4: 89 - 149, 2016. Royal Society of Chemistry.
20152 publications
  1. X.-C. Liu, B. Zhou, F. Ahmed, A. Tkalych, A. Miyamoto and D. R. Salahub, Multiscale modelling of in-situ oil sands upgrading with molybdenum carbide nanoparticles, J.-L. Rivail, X. Assfeld and Manuel Ruiz, eds. 21: 415 - 446, Published by Springer International Publishing, Switzerland, 2015 (ISBN 978-3-319-21625-6). (online ISBN: 978-3-319-21626-3).
  2. A. Alvarez-Ibarra, P. Calaminici, A. Goursot, C. Z. Gómez-Castro, R. Grande-Aztatzi, T. Mineva, D. R. Salahub, J. M. Vásquez-Pérez, A. Vela, B. Zúñinga-Gutierrez and A. M. Köster, First principles computational biochemistry with deMon2k, section in book: Frontiers in Computational Chemistry (eBook), Zaheer ul Haq and J. D. Madura (Eds), eds. 1: 281 - 325, 2015 (ISBN 978-1-60805-865-5). Bentham Science Publishers.
20141 publication
  1. A. de la Lande, D. R. Salahub and A. M. Köster, Extending the domain of constrained Density Functional Theory to large molecular systems, section in book: Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, Swapan Kumar Ghosh, Pratim Kumar Chattaraj, eds.: 201 - 219, 2014. Book Series: Atoms, Molecules, and Clusters.
20131 publication
  1. D. R. Salahub, A. de la Lande, A. Goursot, R. Zhang and Y. Zhang, Recent progress in density functional methodology for biomolecular modeling, section in book: Applications of Density Functional Theory to Biological and Bioinorganic Chemistry, Mihai V. Putz, D. Michael P. Mingos , eds. 150: 1 - 46, 2013 (ISBN 978-3-642-32749-0). Book Series: Structure and Bonding.