MS Jaguar

Rapid ab initio electronic structure package

The Advantages of Quantum Mechanics in Materials Research

A new exciting application of Jaguar is for the ab initio design and high throughput virtual screening of new materials solutions with novel or enhanced properties – made possible by Jaguar’s industry-leading efficiency and robustness and Materials Science Suite’s MS Combi and automated application workflows.

Jaguar specializes in fast electronic structure predictions for molecular systems of medium and large size via the use of the pseudospectral (PS) method and computational strategies that scale reasonably as system size grows, such as density functional theory (DFT) and local second-order Møller-Plesset perturbation theory (LMP2). Jaguar supports parallel computation through OpenMP to further take advantage of modern hardware improvements. Significant ongoing efforts have been devoted to new methodological developments, including highly efficient TDDFT for excited state energies and geometries, and spin-orbit relativistic corrections to ground and excited state energies. The tremendous speed advantages of the PS method applied to DFT calculations can be seen is the performance of Jaguar for excited state calculations. Compared to other QM codes, Jaguar shows a 10-30-fold speedup in performance.

Catalysis and Reactivity
Jaguar has been used extensively to provide insight to enable the rational design of improved catalysts – geometric effects, orbital and electrostatic interactions that provide the basis for catalyst stability, selectivity, and activity are difficult or impossible to gain by experiment alone, but they can be efficiently computed and analyzed using Jaguar

Energy Storage and Generation
First-principles simulations using Jaguar have been used to analyze the chemical mechanisms and controlling energetics for the operation and failure modes for candidate energy storage materials such as Li-air batteries.

Nanoelectronics
Jaguar has been used to investigate the mechanism of carbon nanotube growth, the conformation dependence of molecular conduction, the electronic structure of molecular rectifiers, switching in mechanically interlocked molecules, and interference effects in conduction through arene molecular wires.

Optoelectronics and Photovoltaics
Molecular properties such as electronic energies, multipole moments, linear and higher order polarizabilities, ionization and reduction potentials, and charge reorganization energies can be evaluated computationally to aid in the selection or design of organic optoelectronic materials. Jaguar has been used to analyze a variety of organic semiconductors including derivatized oligothiphenes, cyanated tetracenes, and N-heteropentacenes, as well as Dye sensitized solar cells (DSSC).

Citations and Acknowledgements

Schrödinger Release 2022-4: Jaguar, Schrödinger, LLC, New York, NY, 2021.

ö Bochevarov, A.D.; Harder, E.; Hughes, T.F.; Greenwood, J.R.; Braden, D.A.; Philipp, D.M.; Rinaldo, D.; Halls, M.D.; Zhang, J.; Friesner, R.A., "Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences," Int. J. Quantum Chem., 2013, 113(18), 2110-2142

"Highly Efficient Deep Blue Phosphorescent OLEDs Based on Tetradentate Pt(II) Complexes Containing Adamantyl Spacer Groups"

Huh, J-S.; Sung, M.J.; Kwon, S-K.; Kim, Y-H.; Kim, J-J., Advanced Functional Materials, 2021, 31(23),

"CN-substituted ortho-terphenyl core based high triplet energy bipolar host materials for stable and efficient blue TADF devices"

Lee, H.; Park, J.H.; Yang, K.J.; Hwang, S.J.; Braveenth, R.; HA, T.H.; Han, M.I.; Lee, C.W.; Kwon, J.H., , 2021, ,

"Ultrathin and Bifunctional Polymer-Nanolayer-Embedded Separator to Simultaneously Alleviate Li Dendrite Growth and Polysulfide Crossover in Li–S Batteries"

Lim, W-G.; Oh, S.; Jeong, J.; Jang, W.; Shim, K.I.; Kim, S.; Han, J.W.; Im, S.G.; Lee, J., ACS Appl. Energy Mater., 2021, 4(1), 611–622

"Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism"

Varun Sharma, Simon D. Elliott, Tom Blomberg, Suvi Haukka, Michael E. Givens, Marko Tuominen, and Mikko Ritala, Chemistry of Materials, 2021, 33 (8), 2883-2893

"One-Pot Chemo-bioprocess of PET Depolymerization and Recycling Enabled by a Biocompatible Catalyst, Betaine"

Kim, D.H.; Han, D.O.; Shim, K.I.; Kim, J.K.; Pelton, J.G.; Ryu, M.H.; Joo, J.C.; Han, J.W.; Kim, H.T.; Kim, K.H., ACS Catal., 2021, 11(7), 3996–4008

"Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices"

Gao, Q.; Nakamura, H.; Gujarati, T.P.; Jones, G.O.; Rice, J.E.; Wood, S.P.; Pistoia, M.; Garcia, J.M.; Yamamoto, N., J. Phys. Chem. A, 2021, 125(9), 1827–1836

"A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage"

Zhang, Q., Khetan, A., Er, S., Sci Rep, 2021, 11, 4089

"TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix"

Woo, S-J.; Kim, J-J., J. Phys. Chem. A, 2021, 125(5), 1234–1242

"Controllable Singlet–Triplet Energy Splitting of Graphene Quantum Dots through Oxidation: From Phosphorescence to TADF"

Park, M.; Kim, H.S.; Yoon, H.; Kim, J.; Lee, S.; Yoo, S.; Jeon, S., Advanced Materials, 2020, XXX, XXX-XXX

"Ancillary Ligand Increases the Efficiency of Heteroleptic Ir-based Triplet Emitters in OLED Devices"

Baek, S.-Y.; Kwak, S.-Y.; Kim, S.-T.; Hwang, K.Y.; Koo, H.; Son, W.-J.; Choi, B.; Kim, S.; Choi, H.; Baik, M.-H. , Nature Communications, 2020, 11, 2292

"Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage"

Zhang, Q; Khetan, A.; Er, S., Sci Rep, 2020, 10, 22149

· "Quantifying the Extent of Ligand Incorporation and the Effect on Properties of TiO2 Thin Films Grown by Atomic Layer Deposition Using an Alkoxide or an Alkylamide"

Dufond, M.E.; Diouf, M.W.; Badie, C.; Laffon, C.; Parent, P.; Ferry, D.; Grosso, D.; Kools, J.C.S.; Elliott, S.D.; Santinacci, L., Chem. Mater., 2020, 32 (4), 1393-1407

"Polarity- and molecular orbital-engineered host materials for stable and efficient blue thermally activated delayed fluorescence"

Ihn, S-G.; Jeong, D.; Kwon, E.; Kim, Sa.; Chung, Y.S.; Sim, M.; Chwae, J.; Koishikawa, Y.; Jeon, S.O.; Kim, J.S.; Kim, J.; Nam, S.; Choi, H.; Kim, Su., Research Square, 2020, Preprint, XXX-XXX

"Naphthalene Benzimidazole Based Neutral Ir(III) Emitters for Deep Red Organic Light-Emitting Diodes"

Rajakannu, P; Kim, H.S.; Lee, W.; Kumar, A.; Lee, M.H.; Yoo, S., Inorg. Chem., 2020, 59(17), 12461–12470

"High-Performance and Reliable Lead-Free Layered-Perovskite Transistors"

Zhu, H.; Liu, A.; Shim, K.I.; Hong, J.; Han, J.W.; Noh, Y-Y., Advanced Materials, 2020, 32(31), XXX-XXX

· "Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment"

Matsuzawa, N.N.; Arai, H.; Sasago, M.; Fujii, E.; Goldberg, A.; Mustard, T.J.; H. Kwak, S.; Giesen, D.J.; Ranalli, F.; Halls, M.D., J. Phys. Chem., 2020, 124(10), 1981–1992

"Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in Bioelectronics"

Le Floch, P.; Molinari, N.; Nan, K; Zhang, S.; Kozinsky, B.; Suo, Z.; Liu, J., Nano Letters, 2020, 20 (1), 224-233

"Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices"

Jeong, C.; Coburn, C.; Idris, M.; Li, Y.; Djurovich, P. I.; Thompson, M. E.; Forrest, S. R., Organic Electronics, 2019, 64, 15-21

· "Estimation of electron and hole mobility of 50 homogeneous fullerene amorphous structures (C60, C58B2, C58N2 and C58NB) using a percolation corrected Marcus theory model"

Goldberg, A; Kwak, S; Hall, M.D.;.Matsuzawa, N.N.; Sasago, M; Arai, H; Fujii, E, Org. Electron., 2019, 105571, In Press

"Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions"

Busch, M.; Simic, N.; Ahlberg, A., Phys. Chem. Chem. Phys., 2019, 21, 19342

· "Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters"

Lionetti, D.; Suseno, S.; Tsui, E. Y.; Lu, L.; Stich, T. A.; Carsch, K. M.; Nielsen, R. J.; Goddard, W. A.; Britt, R. D.; Agapie, T., Inorg. Chem., 2019, 58(4), 2336-2345

"Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations"

Radanović, M.; Rodić, M.; Vojinović-Ješić, L.; Armaković, S.; Armaković, S.; Leovac, V. , Inorganica Chimica Acta., 2018, In Press, doi: 10.1016/j.ica.2017.12.038.

"H-Mediated Magnetic Interactions between Layers in a 2D MnII–Dicyanamide Polymer: Neutron Diffraction, DFT, and Quantum Monte Carlo Calculations"

Gillon, B.; Hammerschmied, A.; Gukasov, A.; Cousson, A.; Cauchy, T.; Ruiz, E.; Schlueter, J. A.; Manson, J. L. , Eur. J. Inorg. Chem., 2018, 3-4, 278–288

"Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity"

Armaković, S.; Armaković, S.; Četojević-Simin D.; Šibul, F.; Abramović, B., Environ. Pollut., 2018, 233, 916-924

"Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study"

Hossain, M.; Renjith, T.; Mary, Y.; Resmi, K.; Armaković, S.; Armaković, S.; Ashis, N.; Vijayakumar, G.; Alsenoy, C., J. Molec. Struct., 2018, In Press, doi.org/10.1016/j.molstruc.2018.01.029

"Mechanistic Studies on NaHCO3 Hydrogenation and HCOOH Dehydrogenation Reactions Catalysed by a FeIILinear Tetraphosphine Complex"

Marcos, R.; Bertini, F.; Rinkevicius, Z.; Peruzzini, M.; Gonsalvi, L.; Ahlquist, M. S. G., Chem. Eur. J., 2018, online, doi:10.1002/chem.201704927

"Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport"

Armaković, S.; Armaković, S.; Tomić, B.T.; Pillai, R.R.; Panicker, C.Y., Comput. Theor. Chem., 2018, 1124 (15), 39-50

"Strategies for the Molecular Design of Donor–Acceptor-type Fluorescent Emitters for Efficient Deep Blue Organic Light Emitting Diodes"

Woo, S.; Kim, Y.; Kim, M.; Baek, J.; Kwon, S.; Kim, Y.; Kim, J., Chem. Mater., 2018, In Press, DOI: 10.1021/acs.chemmater.7b04437

"Synthesis, characterization and computational study of the newly synthesized sulfonamide molecule"

Potla, K.; Suneetha, V.; Armaković, S.; Armaković, S.; Suchetan, P.A.; Giri, L.; Sreenivasa, R., J. Molec. Struct., 2017, 1153, 212-229

"Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives"

El-Azab, A.; Mary, Y.; Abdel-Aziz, A.; Miniyar, P.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1155, 184-195

"Unraveling the Orientation of Phosphors Doped in Organic Semiconducting Layers"

Moon, C.; Kim, K.; Kim, J., Nature Communications, 2017, 8, 791

"Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative"

Menon, V.; Sheena, Y.; Shyma, M.; Panicker, C.Y.; Bielenica, A.; Armaković, S.; Armaković, S.; Alsenoy, C., J. Molec. Struct., 2017, 1155, 184-195

"Synthesis and characterization of phosphorescent isomeric iridium complexes with a rigid cyclometalating ligand"

Wei, W.; Lima, S.A.M.; Djurovich, P.; Bossi, A.; Whited, M.; Thompson, M., Polyhedron, 2017, 140, 138-145

"Bitter or not? BitterPredict, a tool for predicting taste from chemical structure"

Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M.Y., Scientific Reports, 2017, 7(12074), 12074

"A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene – A frequently used benzene derivative"

Venkatesh, V.; Govindaraju, M.; Venkatesh, G.; Kamal, C.; Mary, Y.; Panicker, C.; Kaya, S.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1151, 245-55

· "Automated Transition State Search and Its Application to Diverse Types of Organic Reactions"

Jacobson, L., Bochevarov, A., Watson, M., Hughes, T., Rinado, D., Ehrlich, S., Steinbrecher, T., Vaitheeswaran, S., Philipp, D., Halls, M., Friesner, R., J. Chem. Theory Comput., 2017, 13 (11), 5780–5797

"FT-IR, FT-Raman and NMR Characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and Investigation of its Reactive and Optoelectronic Properties by Molecular Dynamics Simulations and DFT Calculations"

Menon, V.V.; Fazal, E.; Mary, Y.S.; Panicker, C.Y.; Armaković, S.; Armaković, S.J.; Nagarajan, S.; Alsenoy, C.V.;, Journal of Molecular Structure, 2016, 1127, 124

· "Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)"

Mustard, T.J.L.; Kwak, H.S.; Goldberg, A.; Gavartin, J.; Morisato, T.; Yoshidome, D.; Halls, M.D., Journal of the Korean Ceramic Society, 2016, 53(3), 317

"Influence of Sumanene Modifications with Boron and Nitrogen Atoms to its Hydrogen Adsorption Properties"

Armaković, S.; Armaković, S.J.; Pelemiš, S.; Mirjanić, D., Physical Chemistry Chemical Physics , 2016, 18, 2859

"Catalytic Borylation of Methane"

Smith, K.T.; Berritt, S.; González-Moreiras, M.; Ahn, S.; Smith, M.R.; Baik, M.-H.; Mindiola, D. J., Science, 2016, 351(6280), 1424

· "Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model"

Evansa, D.R.; Kwak, H.S.; Giesen, D.J.; Goldberg, G.; Halls, M.D.; Oh-ee, M., Organic Electronics, 2016, 29, 50-56

· "Atomic Layer Deposition of Boron-Containing Films using B2F4"

Mane, A.U.; Elam, J.W.; Goldberg, A.; Seidel, T.E.; Halls, M.D.; Current, M.I.; Despres, J.; Byl, O.; Tang, Y.; Sweeney, J., Journal of Vacuum Science & Technology, 2016, 34, 01A132

"Understanding and Predicting the Orientation of Heteroleptic Phosphors in Organic Light-Emitting Materials"

Jurow, M.J.; Mayr, C.; Schmidt, T.D.; Lampe, T.; Djurovich, P.I.; Brütting, W.; Thompson, M.E., Nature Materials, 2016, 15, 85

"Coordination Compounds of a Hydrazone Derivative with Co(III), Ni(II), Cu(II) and Zn(II): Synthesis, Characterization, Reactivity Assessment and Biological Evaluation"

Hollo, B.; Magyari, J.; Armaković, S.; Bogdanović, G.A.; Rodić, M.V.; Armaković, S.J.; Molnár, J.; Spengler, G.; Leovac, V.; Szecsenyi, K.M., New Journal of Chemistry, 2016, 40, 5885

"Structuring of Water in the New Generation Ionic Liquid – Comparative Experimental and Theoretical Study"

Vraneš, M.; Armaković, S.; Tot, A.; Papović, S.; Zec, N.; Armaković, S.J.; Banić, N.; Abramović, B.; Gadžurić, S., The Journal of Chemical Thermodynamics, 2016, 93, 164

· "Surface Oxide Characterization and Interface Evolution in Atomic Layer Deposition of Al2O3 on InP(100) Studied by in Situ Infrared Spectroscopy"

Cabrera, W.J.; Halls, M.D.; Povey, I.M.; Chabal, Y.J., Journal of Physical Chemistry C, 2016, 118(11), 5862

"Investigation of Boron Modified Graphene Nanostructures; Optoelectronic Properties of Graphene Nanoparticles and Transport Properties of Graphene Nanosheets"

Armaković, S.; Armaković, S.J., Journal of Physics and Chemistry of Solids , 2016, 98, 156

"Kosmotropism of Newly Synthesized 1-butyl-3-methylimidazolium Taurate Ionic Liquid: Experimental and Computational Study"

Tot, A.; Armaković, S.; Armaković, S.J.; Gadžurić, S.; Vraneš, M. , The Journal of Chemical Thermodynamics , 2016, 94, 85

"Synthesis and Characterization of Phosphorescent Cyclometalated Ir and Pt Heteroleptic Complexes Using Cyclophane-based Chelates"

Batagoda, B.K.T.; Djurovich, P.I.; Bräse, S.; Thompson, M.E., Polyhedron, 2016, 116, 182-188

"Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations"

Armaković, S.; Armaković, S.J.; Vraneš, M.; Tot, A.; Gadžurić, S., Journal of Molecular Liquids, 2016, 222, 796

· "Simulation of Nucleation and Growth Of ALD Phosphorus for Doping of Advanced FinFETs"

Seidel, T.E.; Goldberg, A.; Halls, M.D.; Current, M.I., Journal of Vacuum Science & Technology, 2016, 34, 01A150

"Selectivity for HCO2- over H2 in the Electrochemical Catalytic Reduction of CO2 by (POCOP)IrH2"

Johnson, S.I.; Nielsen, R.J.; Goddard, W.A., ACS Catalysis, 2016, 6, 6362–6371

"Structure Making Properties of 1-(2-hydroxylethyl)-3-methylimidazolium Chloride Ionic Liquid"

Vraneš, M.; Tot, A.; Armaković, S.; Armaković, S.J.; Gadžurić, S., The Journal of Chemical Thermodynamics, 2016, 95, 174

· "Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules"

Cao, Y.; Hughes, T.; Giesen, D.; Halls, M.D.; Goldberg, A.; Vadicherla. T.A.; Sastry, M.; Patel, B.; Sherman, W.; Weisman, A.L.; Friesner, R.A., J Comput Chem., 2016, 37, 1425-1441

"Influence of electron acceptors on the kinetics of metoprolol photocatalytic degradation in TiO2 suspension. A combined experimental and theoretical study"

Armaković, S.J.; Armaković, S.; Finčur, N.L.; Šibul, F.; Vione, D.; Šetrajčić, J.P.; Abramović, B., RSC Advances, 2016, 5, 54589

· "Surface Etching, Chemical Modification and Characterization of Silicon Nitride and Silicon Oxide - Selective Functionalization of Si3N4 and SiO2"

Liu, L.H; Michalak, D.J.; Chopra, T.P.; Pujari, S.P.; Cabrera, W.; Dick, D.; Veyan, J.F.; Hourani, R.; Halls, M.D.; Zuilhof, H.; Chabal, Y.J., Journal of Physics: Condensed Matter, 2016, 28 (9), 094014

"Optoelectronic Properties of Higher Acenes, Their BN Analogue and Substituted Derivatives"

Armaković, S.; Armaković, S.J.; Holodkov, V.; Pelemiš, S., Materials Chemistry and Physics, 2016, 170, 210

"Design of Heteroleptic Ir Complexes with Horizontal Emitting Dipoles for Highly Efficient Organic Light-Emitting Diodes with an External Quantum Efficiency of 38%"

Kim, K-H.; Ahn, E.S.; Huh, J-S.; Kim, Y-H.; Kim, J-J., Chem. Mater., 2016, 28(20), 7505–7510

"Arene C-H Activation Using Rh(I) Catalysts Supported by Bidentate Nitrogen Chelates"

Webster-Gardiner, M.S.; Fu, R.; Fortman, G.C.; Nielsen, R.J.; Gunnoe, T.B.; Goddard, W.A.;, Catalysis Science & Technology, 2015, 5, 96-100

"Computational Chemistry Modeling and Design of Photoswitchable Alignment Materials for Optically Addressable Liquid Crystal Devices"

Marshall, K.L.; Sekera, E.R.; Xiao, K., Proceedings of SPIE 9565, Liquid Crystals XIX, 2015, 143, 150-161

"DFT Study of 1-butyl-3-methylimidazolium Salicylate: A Third-Generation Ionic Liquid"

Armaković, S.; Armaković, S.J.; Vraneš, M.; Tot, A.; Gadžurić, S., Journal of Molecular Modeling, 2015, 21, 246

"A Mn Bipyrimidine Catalyst Predicted to Reduce CO2 at Lower Overpotential"

Lam, Y.C.; Nielsen, R.J.; Gray, H.B.; Goddard, W.A., ACS Catalysis, 2015, 5, 2521

"Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst"

Choi, C.H.; Kim, M.; Kwon, H.C.; Cho, S.J.; Yun, S.; Kim, H.-T.; Mayrhofer K.J.J.; Kim, H.; Choi, M., Nature Communications, 2015, 7, 10922

"In situ Microfluidic SERS Assay for Monitoring Enzymatic Breakdown of Organophosphates"

Liberman, V.; Hamad-Schifferli, K.; Thorsen, T.A.; Wick, S.T.; Carr, P.A., Nanoscale, 2015, 7, 11013

"Initial decomposition reaction of di-tetrazinetetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material"

Ye, C.-C.; An, Q.; Goddard, W.A.; Cheng, T.; Liu, W.-G.; Zybin, S.V.; Ju, X.-H.;, Journal of Materials Chemistry A, 2015, 3, 1972

· "Chemical Nature and Control of High-k Dielectric/III-V Interfaces"

Cabrera, W.J.; Halls, M.D.; Chabal, Y.J., ECS Transactions, 2015, 66(6), 29164

"The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2"

Huang, Y.F.; Nielsen, R.J.; Goddard, W.A.; Soriaga, M.P.;, Journal of the American Chemical Society, 2015, 137, 6692

"Reaction Mechanism from Quantum Molecular Dynamics for the Initial Thermal Decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine- 1,3,5-trioxide (MTO3N), Promising Green Energetic Materials"

Ye, C.-C.; An, Q.; Cheng, T.; Zybin, S.; Naserifar, S.; Ju, X.-H.; Goddard, W.A., Journal of Materials Chemistry A, 2015, 3, 12044

· "Atomic-scale Simulation for the Analysis, Optimization and Accelerated Development of Organic Optoelectronic Materials"

Halls, M.D.; Yoshidome, D.; Mustard, T.J.; Goldberg, A.; Kwak, H.S.; Gavartin, J.L., Journal of the Imaging Society of Japan, 2015, 54(6), 561

· "Discovery of New Anode SEI Forming Additives Using an in silico Evolutionary Approach"

Murdock, S.E.; Hughes, T.F.; Kwak, H.S.; Goldberg, A.; Giesen, D.J.; Cao, Y.; Sanders, J.; Gavartin, J.; Dathar, G.K.P.; Halls, M.D. , ECS Transactions, 2015, 69(1), 67

"Rhodium Bis(quinolinyl)benzene Complexes for Methane Activation and Functionalization"

Fu, R.; O'Reilly, M.E.; Nielsen, R.J.; Goddard, W.A.; Gunnoe, T.B., Chemistry-a European Journal , 2015, 21, 1286

"Graphene Quantum Sheet Catalyzed Silicon Photocathode for Selective CO2 Conversion to CO"

Yang, K.D.; Ha, Y.; Sim, U.; An, J.; Lee, C.W.; Jin, K.; Kim, Y.; Park, J.; Hong, J.S.; Lee, J.H.; Lee, H.E.; Jeong, H.Y.; Kim, H.; Nam, K.T., Advanced Functional Materials, 2015, 26, 233

· "Ethylenediamine Grafting on Oxide-free H-, 1/3 ML F- and Cl-terminated Si(111)"

Chopra, T.P.; Longo, R.C.; Cho, K.; Halls, M.D.; Thissen, P.; Chabal, Y.J. , Chemistry of Materials, 2015, 27(18), 668

"Synthesis and Characterization of Phosphorescent Platinum and Iridium Complexes with Cyclometalated Corannulene"

Facendola, J.W.; Seifrid, M.; Siegel, J.; Djurovich, P.I.; Thompson, M.E., Dalton Transactions, 2015, 44, 8456

"Activation and Oxidation of Mesitylene C-H Bonds by (Phebox)Iridium(III) Complexes"

Zhou, M.; Johnson, S.I.; Gao, Y.; Emge, T.J.; Nielsen, R.J.; Goddard, W.A.; Goldman, A.S., Organometallics, 2015, 34, 2879-2888

· "Optical Simulations for Fractional Fluorine Terminated Coatings on Nanoimprint Lithography Masks"

Seidel, T.E.; Goldberg, A.; Halls, M.D., Proceedings of SPIE 9635, Photomask Technology, 2015, , 96350S

"Charge Transport and Exciton Dissociation in Organic Solar Cells Consisting of Dipolar Donors Mixed with C70"

Griffith, O.L.; Liu, X.; Amonoo, J.A.; Djurovich, P.I.; Thompson, M.E.; Green, P.F.; Forrest, S.R., Physical Review B, 2015, 92, 085404

"Optoelectronic and Charge Carrier Hopping Properties of Ultra-Thin Boron Nitride Nanotubes"

Armaković, S.; Armaković, S.J.; Pelemiš, S.S.; Šetrajčić, J.P., Superlattices and Microstructures, 2015, 79, 79

· "Role of Interfacial Aluminum Silicate and Silicon as Barrier Layers for Atomic Layer Deposition of Al2O3 Films on Chemically Cleaned InP (100) Surfaces"

Cabrera, W.; Halls, M.D.; Povey, I.M.; Chabal, Y.J., Journal of Physical Chemistry, 2014, 118(50), 29164

"Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide"

An, Q.; Goddard, W.A.; Cheng, T., Physical Review Letters, 2014, , 113

"Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl) methanesulfonate)PtIIMe(OHn)(2-n)- Complex from Theory with Validation from Experiment"

Liu, W.-G.; Sberegaeva, A.V.; Nielsen, R.J.; Goddard, W.A.; Vedernikov, A.N., Journal of the American Chemical Society , 2014, 136, 2335

"In Situ Observation of Degradation by Ligand Substitution in Small-Molecule Phosphorescent Organic Light-Emitting Diodes"

Jurow, M.J.; Bossi, A.; Djurovich, P.I.; Thompson, M.E., Chemistry of Materials, 2014, 26(22), 6578

"Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics"

An, Q.; Liu, W.-G.; Goddard, W. A.; Cheng, T.; Zybin, S.V.; Xiao, H., Journal of Physical Chemistry C, 2014, 118, 27175

· "Fluorine Coatings for Nanoimprint Lithography Masks"

Seidel, T.E.; Goldberg, A.; Halls, M.D., Proceedings of SPIE 9049, 2014, VI, 90491S

"Covalent O–H Bonds as Electron Traps in Proton-Rich Rutile TiO2 Nanoparticles"

Zhang, J.; Steigerwald, M.; Brus, L.; Friesner, R.A., Nano Letters, 2014, 14(4), 1785

· "Atomic Layer Deposition of Dopants for Recoil Implantation in finFET Sidewalls"

Seidel, T.E.; Halls, M.D.; Goldberg, A.; Elam, J.W.; Mane, A.; Current, M.I., Proceedings of Ion Implantation Technology (IIT), 2014, , 1

"DFT Virtual Screening Identifies Rhodium-Amidinate Complexes As Potential Homogeneous Catalysts for Methane-to-Methanol Oxidation"

Fu, R.; Nielsen, R.J.; Goddard, W.A.; Fortman, G.C.; Gunnoe, T.B., ACS Catalysis, 2014, 4, 4455

"Reactivity of a Series of Isostructural Cobalt Pincer Complexes with CO2, CO, and H+"

Shaffer, D.W.; Johnson, S.I.; Rheingold, A.L.; Ziller, J.W.; Goddard, W.A.; Nielsen, R.J.; Yang, J.Y., Inorganic Chemistry , 2014, 53, 13031

"Density Functional Theory Study of Mixed Aldol Condensation Catalyzed by Acidic Zeolites HZSM‑5 and HY"

Migues, A.N.; Vaitheeswaran, S.; Auerbach, S.M.;, J. Phys. Chem. C, 2014, 118, 20283

"A Homolytic Oxy-Functionalization Mechanism: Intermolecular Hydrocarbyl Migration from M-R to Vanadate Oxo"

Cheng, M.J.; Nielsen, R.J.; Goddard, W.A., Chemical Communications, 2014, 50, 10994

"Long-Range C-H Bond Activation by Rh-III-Carboxylates"

O'Reilly, M.E.; Fu, R.; Nielsen, R.J.; Sabat, M.; Goddard, W.A.; Gunnoe, T.B., Journal of the American Chemical Society, 2014, 136, 14690

· "Virtual Screening for OLED Materials"

Halls, M.D.; Giesen, D.J.; Hughes, T.F.; Goldberg, A.; Cao, Y.; Kwak, H.S.; Gavartin, J., Proceedings of SPIE 9183, Organic Light Emitting Materials and Devices XVIII, 2014, , 91832G

· "High-throughput Quantum Chemistry and Virtual Screening for OLED Material Components"

Halls, M.D.; Giesen, D.J.; Hughes, T.F.; Goldberg, A.; Cao, Y., Proceedings of SPIE 8829, Organic Light Emitting Materials and Devices XVII, 2013, , 882926

· "Virtual screening of electron acceptor materials for organic photovoltaic applications"

Halls, M.D.; Djurovich, P.J.; Giesen, D.J.; Goldberg, A.; Sommer, J.; McAnally, E.; Thompson, M.E., New J. Phys., 2013, 15, 105029

· "Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences"

Bochevarov, A.D.; Harder, E.; Hughes, T.F.; Greenwood, J.R.; Braden, D.A.; Philipp, D.M.; Rinaldo, D.; Halls, M.D.; Zhang, J.; Friesner, R.A., Int. J. Quantum Chem., 2013, 113(18), 2110-2142

"Electron-poor rhenium allenylidenes and their reactivity toward phosphines: A combined experimental and theoretical study"

Coletti, C.; Gonsalvi, L.; Guerriero, A.; Marvelli, L.; Peruzzini, M.; Reginato, G.; Re, N., Organometallics, 2012, 31(1), 57–69

· "A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: Parameterization against experimental and CCSD(T)-F12 heats of formation"

Hughes, T. F.; Harvey, J. N.; Friesner, R. A., Phys. Chem. Chem. Phys., 2012, 14, 7724-7738

"Mechanism of H2O2 decomposition on transition metal oxide surfaces"

Lousada, M.C.; Johansson, A.J.; Brinck, T.; Jonsson, M., J. Phys. Chem. C., 2012, 116, 9533–9543
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