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.

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

"Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation"

Aleksei Vasilievich Goncharov, Chibisov Andrey Nikolaevich, Advanced Theory and Simulations, 2023, 6(3), 2200816

"Ionic liquid as an effective green inhibitor for acid corrosion of aluminum composite: experimental and theoretical considerations"

Namitha Kedimar, Padmalatha Rao & Suma A. Rao, Journal of Applied Electrochemistry, 2023, ,

"Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and the study of the effect of the quinoxalinone core in the -electron bridge on the linear and nonlinear optical properties"

Liliya N. Islamova, Alexey A. Kalinin, Polina V. Lebedeva, Guzel M. Fazleeva, Olga D. Fominykh and Marina Yu. Balakinaa, Organic Chemistry , 2023, Pre-print, 1-12

"Tuning Nitrogen-Doped Carbon Electrodes via Synthesis Temperature Adjustment to Improve Sodium-and Lithium-Ion Storage"

Yuliya V. Fedoseeva, Elena V. Shlyakhova, Anna A. Vorfolomeeva, Mariya A. Grebenkina, Vitalii I. Sysoev, Svetlana G. Stolyarova, Evgeny A. Maksimovskiy, Anna A. Makarova, Alexander V. Okotrub and Lyubov G. Bulusheva, Batteries, 2023, 9(1), 45

· "Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)"

Chandra Mouli R. Madhuranthakam, Sudharsan Pandiyan and Ali Elkamel, Polymers, 2023, 15(2), 432

"Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases"

Evan Walter Clark Spotte-Smith, Thea Bee Petrocelli, Hetal D. Patel, Samuel M. Blau, and Kristin A. Persson, ACS Energy Letters, 2023, 8(1), 347-355

"Pyrene-based chalcones as functional materials for organic electronics application"

Sneha Kagatikar, Dhanya Sunil, Dhananjaya Kekuda, M.N. Satyanarayana, Suresh D. Kulkarni, Y.N. Sudhakar, Anoop Kishor Vatti, Aditya Sadhanala, Materials Chemistry and Physics, 2022, 293, 126839

"Manipulating Spectral Width and Emission Wavelength towards Highly Efficient Blue Asymmetric Carbazole Fused Multi-Resonance Emitters"

Hyuna Lee, Ramanaskanda Braveenth, Jae Do Park, Chae Yeon Jeon, Hyun Seung Lee, and Jang Hyuk Kwon, ACS Applied Materials & Interfaces, 2022, 14(32), 36927–36935

"Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation"

Gyubong Kim, Computational Materials Science, 2022, 218(5), 111957

"Enhancing Horizontal Ratio of Transition Dipole Moment in Homoleptic Ir Complexes for High Outcoupling Efficiency of Organic Light-Emitting Diodes"

Jae-Min Kim, Kyu Young Hwang, Sungmin Kim, Junseop Lim, Byungjoon Kang, Kum Hee Lee, Byoungki Choi, Seung-Yeon Kwak, Jun Yeob Lee, Advanced Science, 2022, 9(31), 2203903

"Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode"

Jovana Stanojev, Stevan Armaković, Sara Joksović, Branimir Bajac, Jovan Matović, and Vladimir V. Srdić, Nanomaterials (Basel), 2022, 12(11),

"Inducing Singlet Fission in Perylene Thin Films by Molecular Contortion"

Shantao Sun, Felisa S. Conrad-Burton, Yufeng Liu, Fay Ng, Michael Steigerwald, Xiaoyang Zhu, and Colin Nuckolls, The Journal of Physical Chemistry A, 2022, 126(42), 7559–7565

"A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight"

Mingyun Kang, Syed Zahid Hassan, Seong-Min Ko, Changwon Choi, Juhee Kim, Santosh K. R. Parumala, Yun-Hi Kim, Yun Hee Jang, Jinhwan Yoon, Dong-Woo Jee, Dae Sung Chung, Advanced Materials, 2022, 34(17), 2200526

"Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening"

Qi Zhang, Abhishek Khetan, Elif Sorkun and Süleyman Er , Journal of Materials Chemistry A, 2022, 10(41), 22214-22227

"Optimal high-throughput virtual screening pipeline for efficient selection of redoxactive organic materials"

Hyun-Myung Woo, Omar Allam, Junhe Chen, Seung Soon Jang, Byung-Jun Yoon, iScience, 2022, ,

"Dense Local Triplet States and Steric Shielding of a Multi-Resonance TADF Emitter Enable High-Performance Deep-Blue OLEDs"

Hyung-Jin Cheon, Seung-Je Woo, Seung-Hyun Baek, Jeong-Hwan Lee, Yun-Hi Kim, Advanced Materials, 2022, 34(50), 2207416

· "High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations"

Steven Dajnowicz, Garvit Agarwal, James M. Stevenson, Leif D. Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard A. Friesner, Mathew D. Halls, and Robert Abel, The Journal of Physical Chemistry B, 2022, 126(33), 6271-6280

"Toward a Mechanistic Model of Solid–Electrolyte Interphase Formation and Evolution in Lithium-Ion Batteries"

Evan Walter Clark Spotte-Smith, Ronald L. Kam, Daniel Barter, Xiaowei Xie, Tingzheng Hou, Shyam Dwaraknath, Samuel M. Blau, and Kristin A. Persson, ACS Energy Letters, 2022, 7(4), 1446–1453

"Theoretical predictions of nonlinear optical characteristics of Y-type chromophores with quinoxaline moieties in a bridge"

Alina I. Levitskay, Alexey A. Kalinin, Anastasiya V.Sharipova, Olga D.Fominykh, Marina Yu. Balakina, Computational and Theoretical Chemistry, 2022, 1207, 113535

"A New Luminescent Ordered Liquid Crystalline Molecules with a 3-Cyano-2-pyridone Core Unit"

Deepak Devadiga, Ahipa TN, Bhat S. Vanishree and Sandeep Kumar , Soft Matter, 2022, 18(43),

"Control of the horizontal dipole ratio and emission color of deep blue tetradentate Pt(II) complexes using aliphatic spacer groups"

Jin-Suk Huh, Da Yeon Lee, Kwang Hun Park, Soon-Ki Kwon, Yun-Hi Kim, Jang-Joo Kim, Chemical Engineering Journal, 2022, 450(1), 137836

"Realization of Flexible Ultraviolet Organic Light-Emitting Diodes: Key Design Issues"

Donggyun Lee, Jaehyeok Park, Woochan Lee, Hyung Suk Kim, Prof. Seunghyup Yoo, Advanced Photonics Research, 2021, 2(9),

"Mechanistic Study of Metal–Ligand Cooperativity in Mn(II)-Catalyzed Hydroborations: Hemilabile SNS Ligand Enables Metal Hydride-Free Reaction Pathway"

Matthew R. Elsby, Mina Son, Changjin Oh, Jessica Martin, Mu-Hyun Baik, and R. Tom Baker, ACS Catalysis, 2021, 11(15), 9043-9051

"Achieving Narrow FWHM and High EQE Over 38% in Blue OLEDs Using Rigid Heteroatom-Based Deep Blue TADF Sensitized Host"

Ramanaskanda Braveenth, Hyuna Lee, Jae Doh Park, Ki Joon Yang, Soon Jae Hwang, Kenkera Rayappa Naveen, Raju Lampande, Jang Hyuk Kwon, Advanced Functional Materials, 2021, 31(47),

· "Accelerated design and optimization of novel OLED materials via active learning"

Hadi Abroshan, Anand Chandrasekaran, Paul Winget, Yuling An, Shaun Kwak, Christopher Brown, Mathew D. Halls, Proc. SPIE, 2021, ,

"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),

"Template-free reaction networks enable predictive and automated analysis of complex electrochemical reaction cascades"

Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Shyam Dwaraknath, Kristin A. Persson, and Samuel M. Blau, ChemRxiv, 2021, Preprint,

"Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries"

Xuan Zhou, Abhishek Khetan and Süleyman Er, Batteries, 2021, 7(4), 71

"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, ,

· "Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory"

Yixiang Cao, Mathew D. Halls, and Richard A. Friesner, The Journal of Chemical Physics, 2021, 155,

· "Pseudospectral Implementations of Long-Range Corrected (PS-LRC) Density Functional Theory"

Yixiang Cao, Mathew D. Halls, Tati Reddy Vadicherla, Richard A. Friesner, Journal of Computational Chemistry, 2021, 42(29), 2089-2102

"Modular Synthesis of Fully Degradable Imine-Based Semiconducting p-Type and n-Type Polymers"

Helen Tran, Shayla Nikzad, Jerika A. Chiong, Nathaniel J. Schuster, Amnahir E. Peña-Alcántara, Vivian R. Feig, Yu-Qing Zheng, and Zhenan Bao, Chemistry of Materials, 2021, 33(18), 7465–7474

"Operational lifetime improvement of solution-processed OLEDs: Effect of exciton formation region and degradation analysis by impedance spectroscopy"

Thi Na Le, Eun Young Park, Vasudevan Thangaraji, Min Chul Suh, Organic Electronics, 2021, 99, 106346

"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

"Control of the horizontal dipole ratio and emission color of deep blue tetradentate Pt(II) complexes using aliphatic spacer groups"

Jin-Suk Huh, Da Yeon Lee, Kwang Hun Park, Soon-Ki Kwon, Yun-Hi Kim, Jang-Joo Kim, Chemical Engineering Journal, 2021, 450,

"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

"Efficiency enhancement in orange red thermally activated delayed fluorescence OLEDs by using a rigid di-indolocarbazole donor moiety"

Jee Hyun Maeng, Ramanaskanda Braveenth, Young Hun Jung, Soon Jae Hwang, Hyuna Lee, Hye Li Min, Jun Yun Kim, Chang Wook Han, Jang Hyuk Kwon, Dyes and Pigments, 2021, 194,

"Systematic Designs of Dicationic Heteroarylpyridiniums as Negolytes for Nonaqueous Redox Flow Batteries"

Seongmo Ahn, Jin Hyeok Jang, Jungtaek Kang, Moony Na, Jia Seo, Vikram Singh, Jung Min Joo, and Hye Ryung Byon, ACS Energy Letters, 2021, 6(9), 3390–3397

"Highly Efficient Solution-Processed Organic Light-Emitting Diodes Containing a New Cross-linkable Hole Transport Material Blended with Commercial Hole Transport Materials"

Hyein Ha, Young Jae Shim, Da Hwan Lee, Eun Young Park, In-Ho Lee, Seok-Keun Yoon, and Min Chul Suh, ACS Applied Materials & Interfaces, 2021, 13(18), 21954–21963

"An indenocarbazole-based host material for solution processable green phosphorescent organic light emitting diodes"

Eun Young Park, Da Hwan Lee, Thi Na Le,Chol-Min Shin, Jihoon Lee and Min Chul Suh, RSC Advances, 2021, 11, 29115

"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

"Enhancement of Reverse Intersystem Crossing in Charge-Transfer Molecule through Internal Heavy Atom Effect"

Hyung Suk Kim, Ja Yeon Lee, Seongjun Shin, Wonkyo Jeong, Sang Hoon Lee, Seonghyeon Kim, Jihoon Lee, Min Chul Suh, Seunghyup Yoo, Advanced Functional Materials, 2021, 31(50),

"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

"Cibalackrot Dendrimers for Hyperfluorescent Organic Light-Emitting Diodes"

Nicholle R. Wallwork, Masashi Mamada, Angus B. Keto, Sarah K. M. McGregor, Atul Shukla, Chihaya Adachi, Elizabeth H. Krenske, Ebinazar B. Namdas, Shih-Chun Lo, Macro Molecular, 2021, 43(16),

· "De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen"

Gabriel Marques, Karl Leswing, Tim Robertson, David Giesen, Mathew D. Halls, Alexander Goldberg, Kyle Marshall, Joshua Staker, Tsuguo Morisato, Hiroyuki Maeshima, Hideyuki Arai, Masaru Sasago, Eiji Fujii, and Nobuyuki N. Matsuzawa, The Journal of Physical Chemistry A, 2021, 125(33), 7331-7343

"The effect of the electron-donor ability on the OLED efficiency of twisted donor-acceptor type emitters"

DongwookYang, Jae-MinKim, Jin-SukHuh, Jang-JooKim, Jong-In Hong, Organic Electronics, 2021, 95,

"Dihedral Angle Distribution of Thermally Activated Delayed Fluorescence Molecules in Solids Induces Dual Phosphorescence from Charge-Transfer and Local Triplet States"

Seung-Je Woo, Yun-Hi Kim, and Jang-Joo Kim, Chemistry of Materials, 2021, 33(14), 5618–5630

"TD-DFT method of analysis of fluorescent detection of bisulphite ion in an aqueous solution by a pyrene-based chemodosimeter"

R. Shanmugapriya, P. Saravana Kumar, C. Nandhini, K.N. Vennila, Mehboobali Pannipara, Abdullah G.Al-Sehemi, Kuppanagounder P. Elango, Journal of Molecular Liquids, 2021, 349,

"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

"Rational understanding of substituent effects on multi carbazole thermally activated delayed fluorescence emitters"

Jingwan Kim, Chul Woong Joo, Seung-Je Woo, Jiyong Park, Jonghee Lee and Yun-Hi Kim , Journal of Materials Chemistry C, 2021, 10(18), 7304-7310

"Understanding the Effects of Interfacial Lithium Ion Concentration on Lithium Metal Anode"

Jimin Park, Son Ha, Jae Young Jung, Jae-Hwan Hyun, Seung-Ho Yu, Hyung-Kyu Lim, Nam Dong Kim, and Young Soo Yun, Advanced Science, 2021, 9(6),

"Acceptor–Donor–Acceptor-Type Orange–Red Thermally Activated Delayed Fluorescence Materials Realizing External Quantum Efficiency Over 30% with Low Efficiency Roll-Off"

Durai Karthik, Young Hun Jung, Hyuna Lee, Soonjae Hwang, Bo-Min Seo, Jun-Yun Kim, Chang Wook Han, Jang Hyuk Kwon, Advanced Materials, 2021, 33(18),

"Photophysical Properties of Cyclometalated Platinum(II) Diphosphine Compounds in the Solid State and in PMMA Films"

Belle Coffey, Lily Clough, Daphne D. Bartkus, Ian C. McClellan, Matthew W. Greenberg, Christopher N. LaFratta, Joseph M. Tanski, and Craig M. Anderson, ACS Omega, 2021, 6(42), 28316–28325

"Rotational Isomerism of an Amide Substituted Squaraine Dye: A Combined Spectroscopic and Computational Study"

Andreas T. Rösch, Serge H. M. Söntjens, Jorn Robben, Anja R. A. Palmans, and Tobias Schnitzer, The Journal of Organic Chemistry, 2021, 86(18), 13100–13103

"Optical Configuration Effect on the Structure and Reactivity of Diastereomers Revealed by Spin Effects and Molecular Dynamics Calculations"

Aleksandra A Ageeva, Alexander B Doktorov, Olga Yu Selyutina, Ilya M Magin, Margarita G Ilyina, Sophia S Borisevich, Ruslan Yu Rubtsov, Sergey L Khursan, Alexander A Stepanov, Sergey F Vasilevsky, Nikolay E Polyakov, Tatyana V Leshina, Int J Mol Sci, 2021, 23(1), 38

"Decarbonylative Fluoroalkylation at Palladium(II): From Fundamental Organometallic Studies to Catalysis"

Naish Lalloo, Christian A. Malapit, S. Maryamdokht Taimoory, Conor E. Brigham, and Melanie S. Sanford, Journal of the American Chemical Society, 2021, 143(44), 18617–18625

"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

"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

· "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

"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

"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

"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

"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

· "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

· "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

"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

"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,

"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

"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

"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

"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

"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

"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

"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

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

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

"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

"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

"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

"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

· "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

"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

"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

"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

"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

· "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

· "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

"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

"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

· "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

· "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

"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

· "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

"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

"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

"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

"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

"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

"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

"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

"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

"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

· "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

"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

"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

"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

· "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

"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

"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

· "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

"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

· "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

· "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

"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

· "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

"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

"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

"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

· "Fluorine Coatings for Nanoimprint Lithography Masks"

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

"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

· "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

"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

· "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

· "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

· "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

· "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

"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
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