PetaChem

The algorithms behind TeraChem have been documented in a series of literature articles. We encourage you to browse these (institutional access will be required). Scroll down for a list of publications using TeraChem.

Some Published Papers Using TeraChem

Mechanism for the Enhanced Excited State Lewis Acidity of Methyl Viologen, E. G. Hohenstein, J. Amer. Chem. Soc. 138 1868 (2016)

Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrodes, A. Baskin and D. Prendergast, J. Phys. Chem. C 120 3583 (2016)

Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways, L.-P Wang, R. T. McGibbon, V. S. Pande and T. J. Martinez, J. Chem. Theo. Comp. 12 638 (2016)

Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics, L. Xie, Q. Zhau, K. F. Jensen and H. J. Kulik, J. Phys. Chem. C 120 2472 (2016)

Aqueous Solvation and Surface Oxidation of the Cu7 Nanoparticle: Insights from Theoretical Modeling, J. H. Stenlid, A. J. Johansson, L. Kloo, and T. Brinck, J. Phys. Chem. C 120 1977 (2016)

Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction, M. Pu and T. Privalov, Chem. Eur. J. 21 17708 (2015)

Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature Ab Initio Molecular Dynamics, Q. Zhao, L. S. Xie and H. J. Kulik, J. Phys. Chem. C 119 23238 (2015)

Polymer folding via external potentials in ab initio calculations, R. Santamaria, K. Jones, M. Arroyo and T. Gonzalez-Garcia, Comp. Theo. Chem. 1068 72 (2015)

Defect-induced Conical Intersections Promote Nonradiative Relaxation, Y. Shu, S. B. Fales and B. G. Levine, Nano Lett. 15 6247 (2015)

Infrared Spectroscopy of Mobility-Selected H+-Gly-Pro-Gly-Gly (GPGG), A. Masson, M. Z. Kamrath, M. A. S. Perez, M. S. Glover, U. Rothlisberger, D. E. Clemmer, and T. R. Rizzo, J. Am. Soc. Mass Spec. 26 1444 (2015)

Chiral recognition of abacavir enantiomers by (2-hydroxyl_propyl-beta-cyclodextrin: UHPLC, NMR and DFT studies, M. L. Reyes-Reyes, G. Roa-Morales, R. Melgar-Fernandez, H. Reyes-Perez, L. M. Gomez-Olivan, N. Gonzalez-Rivas, J. Bautista-Renedo, and P. Balderas-Hernandez, J. Inc. Phen. Macrocyc. Chem. 82 373 (2015)

Large Dipolar Spin-Spin Interaction in a Photogenerated U-Shaped Triradical, D. M. Gardner, H. F. Chen, M. D. Krzyaniak, M. A. Ratner, and M. R. Wasielewski, J. Phys. Chem. A 119 8040 (2015)

Cryogenic spectroscopy and quantum molecular dynamics determine the structure of cyclic intermediates involved in peptide sequence scrambling, O. Aseev, M. A. S. Perez, U. Rothlisberger, and T. R. Rizzo, J. Phys. Chem. Lett. 6 2524 (2015)

Origin of the individual basicity of corrole NH-tautomers: A quantum chemical study on molecular structure and dynamics, kinetics and thermodynamics, W. Beenken, W. Maes, M. Kruk, T. J. Martinez, and M. Presselt, J. Phys. Chem. A 119 6875 (2015)

Protonated Hexaazamacrocycles as Selective K+ Receptors, C. Fraschetti, A. Filippi, M. E. Crestoni, E. Marcantoni, M. Glucini, L. Guarcini, M. Montagna, L. Guidoni, and M. Speranza, J. Am. Soc. Mass Spec. 26 1186 (2015)

Ab initio screening approach for the discovery of lignin polymer breaking pathways, B. D. Mar, H. W. Qi, F. Liu, and H. J. Kulik, J. Phys. Chem. A 119 6551 (2015)

Photoinitiated multi-step electron transfer in donor-acceptor systems using a novel bi-functionalized perylene chromophore, S. M. Dyar, A. L. Smeigh, S. D. Karlen, R. M. Young and M. R. Wasielewski, Chem. Phys. Lett. 629 23 (2015)

Polarizable Density Embedding: A New QM/QM/M-Based COmputational Strategy, J. M. H. Olsen, C. Steinmann, K. Ruud, and J. Kongsted, J. Phys. Chem. A 119 5344 (2015)

Microscopic pressure-cooker model for studying molecules in confinement, Santamaria, Adamowicz and Rosas-Acevedo, Mol. Phys. 113 671 (2015)

Synthesis and biological activity evaluation of hydrazone derivatives based on a Troger's base skeleton, R. Kaplanek, M. Havlik, B. Dolensky, J. Rak, P. Dzubzak, P. Konecny, M. Hajduch, J. Kralova, and V. Kral, Bioorg. Med. Chem. 23 1651 (2015)

Simulated evolution of fluorophores for light emitting diodes, Y. Shu and B. G. Levine, J. Chem. Phys. 142 104104 (2015)

Consecutive losses of two benzyl radicals from the [M+Na]+ adduct ions of di- and tri(benzyloxy)benzenes under ESI/CID conditions, D. Kuck, S. Heitkamp, J. Spross, M. C. Letzer, I. Ahmed, K. Jrohn, R. G. Parker, Y. Wang, V. J. Robbins, W. M. Ames, P. D. Schettler, and R. R. Hark, .Int. J. Mass Spec. 377 23 (2015)

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states, Y. Shu, E. G. Hohenstein, and B. G. Levine, J. Chem. Phys. 142 024102 (2015)

Chemistry of intermolecular frustrated Lewis pairs in motion: Emerging perspectives and prospects, M. Pu and T. Privalov, Isr. J. Chem. 55 179 (2015)

Quantum delocalization of protons in the hydrogen-bonded network of an enzyme active site, L. Wang, S. D. Fried, S. G. Boxer, and T. E. Markland, Proc. Natl. Acad. Sci. 111 18454 (2014)

Discovering chemistry with an ab initio nanoreactor, L. P. Wang, A. Titov, R. McGibbon, F. Liu, V. S. Pande, and T. J. Martinez, Nature Chem. 6 1044 (2014)

Substituent effects in the pi-pi interaction between graphene and benzene: An indication for the noncovalent functionalization of graphene, Wang, Sun, Zhang and Wang, Comp. Theo. Chem. 1046 64 (2014)

Chemical sensing with switchable transport channels in graphene grain boundaries, Yasaei, et al. Nature Comm. 5 4911 (2014)

Hydration structure of Na+, K+, F-, and Cl- in Ambient and SUpercritical Water: A Quantum Mechanics/Molecular Mechanics Study, Ma, Int. J. Quantum Chem. 114 1006 (2014)

Robust carbon dioxide reduction on molybdenum disulphide edges, Asadi et al., Nature Comm. 5 4470 (2014)

Ab initio molecular dynamics study of hydrogen cleavage by a Lewis base [tBu3P] and a Lewis acid [B(C6F5)3] at the mesoscopic level - Dynamics in the solute-solvent molecular clusters, Pu and Privalov, ChemPhysChem 15 3714 (2014)

Discovering Chemistry with an Ab Initio Nanoreactor, Wang, Titov, McGibbon, Liu, Pande and Martinez, Nature Chem. 6 1044 (2014)

Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu(3)P/B(C6F5)(3)] Pu and Privalov, Inorg. Chem. 53 4598 (2014)

Adhesive Forces Between Aromatic Molcules and Graphene, Lechner and Sax, J. Phys. Chem. C 118 20970 (2014)

Further Aspects of Ochratoxin A-Cation Interactions: Complex Formation with Zinc Ions and a Novel Analytical Application of Ochratoxin A-Magnesium Interaction in the HPLC-FLD System, Poor, Kuzma, Matisz, Gergely; et al. Toxins 6 1295 (2014).

A computational study of hexachlorobenzene-soil organic matter-interactions, Ahmed, Leinweber, Kuehn,, J. Theo. Comp. Chem. 13 1450009 (2014)

Polaronic Relaxation by Three-Electron Bond Formation in Graphitic Carbon Nitrides, Meek, Baczewski, Little; et al. J. Phys. Chem. C 118 4023 (2014).

Effect of Molecular Vibrations on the MD/QC-Simulated Absorption Spectra, Eilmes Int. J. Quant. Chem. 114 261 (2014)

Multiple-Pathways of Carbon Dioxide Binding by a Lewis Acid [B(C6F5)(3)] and a Lewis Base [P(tBu)(3)]: The Energy Landscape Perspective, Pu and Privalov, Int. J. Quant. Chem. 114 289 (2014)

The Protonation State of Catalytic Residues in the Resting State of KasA Revisited: Detailed Mechanism for the Activation of KasA by Its Own Substrate, Lee and Engels, Biochemistry 53 919 (2014)

8. Binding of CO2 by a Mes(2)PCH(2)CH(2)B(C6F5)(2) Species: An Involvement of the Ground State Species in a Low-Energy Pathway, Pu and Privalov Chem. Eur. J. 19 16512 (2013)

The effects of alkalinity and acidity of process water and hydrochar washing on the adsorption of atrazine on hydrothermally produced hydrochar, Flora, Lu, Liang; et al. Chemosphere 93 1989 (2013)

Preparation of non-aggregating aqueous fullerenes in highly saline solutions with a biocompatible non-ionic polymer, Aich, Boateng, Flora; et al., Nanotech. 24 395602 (2013)

Molecular level simulation of the adsorption of bisphenol A and 17 alpha-ethinyl estradiol onto carbon nanomaterials, Boateng, Heo, Flora; et al., Sep. Pur. Tech. 116 471 (2013)

Comparison of flux behavior and synthetic organic compound removal by forward osmosis and reverse osmosis membranes, Heo, Boateng, Flora; et al., J. Memb. Science 443 69 (2013)

Carbon Nanotube Chirality Determines Efficiency of Electron Transfer to Fullerene in All-Carbon Photovoltaics, Isborn, Tang, Martini; et al., J. Phys. Chem. Lett. 4 2914 (2013)

Ab initio molecular dynamics studies on the growth of ammonium chloride clusters, Zhao, Yu, Tao; et al., Theo. Chem. Acc. 132 1381 (2013)

Clarification on the Decarboxylation Mechanism in KasA Based on the Protonation State of Key Residues in the Acyl-Enzyme State, Lee and Engels, J. Phys. Chem. B 117 8095 (2013)

A novel sorbent for chromatographic separations: A silica matrix modified with non-covalently bonded tetrakis(-cyclodextrin)-porphyrin conjugates, Kejik, Kaplanek, Rak; et al., J. Sep. Science 36 2072 (2013)

Dynamics of Ion Binding to Graphene Nanostructures, Patra, Esan and Kral, J. Phys. Chem. C 117 10750 (2013)

Structure and cooperativity of the hydrogen bonds in sodium dihydrogen triacetate, Ahmed, Kuehn, Hilal; et al., Int. J. Quant. Chem. 113 1394 (2013)

Ab initio dynamics trajectory study of the heterolytic cleavage of H-2 by a Lewis acid [B(C6F5)(3)] and a Lewis base [P(tBu)(3)], Pu and Privalov, J. Chem. Phys. 138 154305 (2013)

Removal of bisphenol A and 17 alpha-ethinyl estradiol by combined coagulation and adsorption using carbon nanomaterials and powdered activated carbon, Joseph, Boateng, Flora;et al., Sep. Pur. Tech. 107 37 (2013)

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein, Isborn, Goetz, Clark;et al., J. Chem. Theo. Comp. 8 5092 (2012)

Ab Initio Quantum Chemistry for Protein Structures, Kulik, Luehr, Ufimtsev,;et al., J. Phys. Chem. B 116 12501 (2012)

Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems, Park, Goetz, Walker; et al., J. Chem. Theo. Comp. 8 2868 (2012)

Removal of Bisphenol A and 17 beta-Estradiol by Single-Walled Carbon Nanotubes in Aqueous Solution: Adsorption and Molecular Modeling, Zaib Khan, Saleh; et al., Wat. Air Soil Poll. 223 3281 (2012)

Equation of State of a Model Methane Clathrate Cage, Santamaria, Antonio Mondragon-Sanchez, and Bokhimi, J. Phys. Chem. A 116 3673 (2012)

Preparation and characterization of stable aqueous higher-order fullerenes, Aich, Flora, Saleh, Nanotech. 23 055705 (2012)

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics, Ufimtsev, Luehr, and Martinez, J. Phys. Chem. Lett. 2 1789 (2011)

Filled Pentagons and Electron Counting Rule for Boron Fullerenes, Quarles, Kah, Gunasinghe; et al. J. Chem. Theo. Comp. 7 2017 (2011)

Dispersion corrections in the boron buckyball and nanotubes, Gunasinghe, Kah, Cherno, Quarles; et al. Appl. Phys. Lett. 98 261906 (2011)

Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral Surfaces, Andersson and Stipp J. Phys. Chem. C 115 10044 (2011)

Structural and electronic stability of a volleyball-shaped B-80 fullerene, Wng, Phys. Rev. B 82 153409 (2010)