Science

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=NWChem Related Publications=


We highlight NWChem publications from all our users. NWChem related publications are publications detected via a Web-based search that either acknowledge or use NWChem.


'''2016'''


<ul><li>Abburu S, V Venkatraman, and BK Alsberg. 2016. "TD-DFT Based Fine-Tuning of Molecular Excitation Energies Using Evolutionary Algorithms." <em>RSC Advances</em> 6:3661-3670.</li>
<li>Adrjan B, W Makulski, K Jackowski, TB Demissie, K Ruud, A Antušek, and M Jaszuński. 2016. "NMR Absolute Shielding Scale and Nuclear Magnetic Dipole Moment of <sup>207</sup>Pb." <em>Physical Chemistry Chemical Physics</em> 18:16483-16490.</li>
<li>Al-Balushi RA, A Haque, M Jayapal, MK Al-Suti, J Husband, MS Khan, OF Koentjoro, KC Molloy, JM Skelton, and PR Raithby. 2016. "Experimental and Theoretical Investigation for the Level of Conjugation in Carbazole-Based Precursors and Their Mono-, Di-, and Polynuclear Pt(II) Complexes." <em>Inorganic Chemistry</em> 55:6465-6480.</li>
<li>Aprà E and K Kowalski. 2016. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture." <em>Journal of Chemical Theory and Computation</em> 12:1129-1138.</li>
<li>Aslan M, JBA Davis, and RL Johnston. 2016. "Global Optimization of Small Bimetallic Pd-Co Binary Nanoalloy Clusters: A Genetic Algorithm Approach at the DFT Level." <em>Physical Chemistry Chemical Physics</em> 18:6676-6682.</li>
<li>Ayed T, J Pilmé, D Tézé, F Bassal, J Barbet, M Chérel, J Champion, R Maurice, G Montavon, and N Galland. 2016. "<sup>211</sup>At-Labeled Agents for Alpha-Immunotherapy: On the <em>in vivo</em> Stability of Astatine-Agent Bonds." <em>European Journal of Medicinal Chemistry</em> 116:156-164.</li>
<li>Brémond É, M Savarese, NQ Su, ÁJ Pérez-Jiménez, X Xu, JC Sancho-García, and C Adamo. 2016. "Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules." <em>Journal of Chemical Theory and Computation</em> 12:459-465.</li>
<li>Brown DML, H Cho, and WA de Jong. 2016. "Bridging Experiment and Theory: A Template for Unifying NMR Data and Electronic Structure Calculations." <em>Journal of Cheminformatics</em> Article no. 8.</li>
<li>Brückner C and B Engels. 2016. "A Theoretical Description of Charge Reorganization Energies in Molecular Organic P-Type Semiconductors." <em>Journal of Computational Chemistry</em> 37:1335-1344.</li>
<li>Brůhová Michalčíková R, K Dryahina, and P Španěl. 2016. "SIFT-MS Quantification of Several Breath Biomarkers of Inflammatory Bowel Disease, IBD: A Detailed Study of the Ion Chemistry." <em>International Journal of Mass Spectrometry</em> 396:35-41.</li>
<li>Boschen JS, J Lee, TL Windus, JW Evans, and D-J Liu. 2016. "Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters." <em>The Journal of Physical Chemistry C</em> 120:10268-10274.</li>
<li>Brabec J, C Yang, E Epifanovsky, AI Krylov, and E Ng. 2016. "Reduced-Cost Sparsity-Exploiting Algorithm for Solving Coupled-Cluster Equations." <em>Journal of Computational Chemistry</em> 37:1059-1067.</li>
<li>Bristow JK, KL Svane, D Tiana, JM Skelton, JD Gale, and A Walsh. 2016. "Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66." <em>The Journal of Physical Chemistry C</em> 120:9276-9281.</li>
<li>Campo JMd. 2016. "B88 Exchange Functional Recovering the Local Spin Density Linear Response." <em>Theoretical Chemistry Accounts</em> 135: Article no. 179.</li>
<li>Carmona-Espíndola J, JL Gázquez, A Vela, and SB Trickey. 2016. "Global Hybrid Exchange Energy Functional with Correct Asymptotic Behavior of the Corresponding Potential." <em>Theoretical Chemistry Accounts</em> 135:Article no. 120.</li>
<li>Carrillo J-MY, Z Seibers, R Kumar, MA Matheson, JF Ankner, M Goswami, K Bhaskaran-Nair, WA Shelton, BG Sumpter, and SM Kilbey, II. 2016. "Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions." <em>ACS Nano</em> 10:7008-7022.</li>
<li>Chen W, G-H Chen, D Wu, and Q Wang. 2016. "BNg<sub>3</sub>F<sub>3</sub>: The First Three Noble Gas Atoms Inserted into Mono-Centric Neutral Compounds - a Theoretical Study." <em>Physical Chemistry Chemical Physics</em> 18:17534-17545.</li>
<li>Collins RN, KM Rosso, AL Rose, CJ Glover, and T David Waite. 2016. "An <em>in situ</em> XAS Study of Ferric Iron Hydrolysis and Precipitation in the Presence of Perchlorate, Nitrate, Chloride and Sulfate." <em>Geochimica et Cosmochimica Acta</em> 177:150-169.</li>
<li>Chow E, X Liu, S Misra, M Dukhan, M Smelyanskiy, JR Hammond, Y Du, X-K Liao, and P Dubey. 2016. "Scaling up Hartree-Fock Calculations on Tianhe-2." <em>International Journal of High Performance Computing Applications</em> 30:85-102.</li>
<li>Chwee TS, GS Lim, ZC Wong, MB Sullivan, and WY Fan. 2016. "Rapid Intersystem Crossings in <em>Anti</em> Bimanes." <em>Physical Chemistry Chemical Physics</em> 18:7404-7413.</li>
<li>Cochrane B and FY Naumkin. 2016. "Reshaping and Linking of Molecules in Ion-Pair Traps." <em>Chemical Physics Letters</em> 643:137-141.</li>
<li>Dau PD, D Rios, Y Gong, MC Michelini, J Marçalo, DK Shuh, M Mogannam, MJ Van Stipdonk, TA Corcovilos, JK Martens, G Berden, J Oomens, B Redlich, and JK Gibson. 2016. "Synthesis and Hydrolysis of Uranyl, Neptunyl, and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide–Carbon Bonds." <em>Organometallics</em> 35:1228-1240.</li>
<li>Douhaya YV, VV Barkaline, and A Tsakalof. 2016. "Computer-Simulation-Based Selection of Optimal Monomer for Imprinting of Tri-O-Acetyl Adenosine in a Polymer Matrix: Calculations for Benzene Solution." <em>Journal of Molecular Modeling</em> 22:Article no. 154.</li>
<li>Duanmu K, O Roberto-Neto, FBC Machado, JA Hansen, J Shen, P Piecuch, and DG Truhlar. 2016. "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg<em><sub>n</sub></em><sup>0, ± 1</sup>, <em>n</em> = 1–7." <em>The Journal of Physical Chemistry C</em> 120:13275-13286.</li>
<li>Duignan TJ and J Autschbach. 2016. "Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes." <em>Journal of Chemical Theory and Computation</em> 12:3109-3121.</li>
<li>Deb N, B Li, M Skoda, S Rogers, Y Sun, X Gong, A Karim, BG Sumpter, and DG Bucknall. 2016. "Harnessing Structure–Property Relationships for Poly(alkyl thiophene)–Fullerene Derivative Thin Films to Optimize Performance in Photovoltaic Devices." <em>Advanced Functional Materials</em> 26:1908-1920.</li>
<li>Ermanis K, KEB Parkes, T Agback, and JM Goodman. 2016. "Expanding DP4: Application to Drug Compounds and Automation." <em>Organic &amp; Biomolecular Chemistry</em> 14:3943-3949.</li>
<li>Evtimova J, E Drioli, and G De Luca. 2016. "A Density Functional Theory Study of Hydrogen Occupation in VNiTi Alloys Used for Dense Metal Membranes." <em>Journal of Alloys and Compounds</em> 665:225-230.</li>
<li>Fang W, J Chen, M Rossi, Y Feng, X-Z Li, and A Michaelides. 2016. "Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs." <em>The Journal of Physical Chemistry Letters</em> 7:2125-2131.</li>
<li>Fang Z, P Zetterholm, and DA Dixon. 2016. "1,2-Ethanediol and 1,3-Propanediol Conversions over (MO<sub>3</sub>)<sub>3</sub> (M = Mo, W) Nanoclusters: A Computational Study." <em>The Journal of Physical Chemistry A</em> 120:1897-1907.</li>
<li>Fayon P and A Trewin. 2016. "Formation Mechanism of Ultra Porous Framework Materials." <em>Physical Chemistry Chemical Physics</em> 18:16840-16847.</li>
<li>Fischer SA, TW Ueltschi, PZ El-Khoury, AL Mifflin, WP Hess, H-F Wang, CJ Cramer, and N Govind. 2016. "Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study." <em>The Journal of Physical Chemistry B</em> 120:1429-1436.</li>
<li>Fischer SA, CJ Cramer, and N Govind. 2016. "Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine." <em>The Journal of Physical Chemistry Letters</em> 7:1387-1391.</li>
<li>Fornari RP, J Aragó, and A Troisi. 2016. "Exciton Dynamics in Phthalocyanine Molecular Crystals." <em>The Journal of Physical Chemistry C</em> 120:7987-7996.</li>
<li>Fosso-Tande J, T-S Nguyen, G Gidofalvi, and AE DePrince, III. 2016. "Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods." <em>Journal of Chemical Theory and Computation</em> 12:2260-2271.</li>
<li>Fox SJ, MHUT Fazil, C Dhand, M Venkatesh, ETL Goh, S Harini, C Eugene, RR Lim, S Ramakrishna, SS Chaurasia, RW Beuerman, CS Verma, NK Verma, XJ Loh, and R Lakshminarayanan. 2016. "Insight into Membrane Selectivity of Linear and Branched Polyethylenimines and Their Potential as Biocides for Advanced Wound Dressings." <em>Acta Biomaterialia</em> 37:155-164.</li>
<li>Fujii M, W Shin, T Yasuda, and K Yamashita. 2016. "Photon-Absorbing Charge-Bridging States in Organic Bulk Heterojunctions Consisting of Diketopyrrolopyrrole Derivatives and PCBM." <em>Physical Chemistry Chemical Physics</em> 18:9514-9523.</li>
<li>Gaines E, K Maisuria, and D Di Tommaso. 2016. "The Role of Solvent in the Self-Assembly of <em>m</em>-Aminobenzoic Acid: A Density Functional Theory and Molecular Dynamics Study." <em>CrystEngComm</em> 18:2937-2948.</li>
<li>Gálvez O, M Teresa Baeza-Romero, M Sanz, and LF Pacios. 2016. "A Theoretical Study on the Reaction of Ozone with Aqueous Iodide." <em>Physical Chemistry Chemical Physics</em> 18:7651-7660.</li>
<li>Gao M, AJ Misquitta, LHN Rimmer, and MT Dove. 2016. "Molecular Dynamics Simulation Study of Various Zeolitic Imidazolate Framework Structures." <em>Dalton Transactions</em> 45:4289-4302.</li>
<li>Ghambarian M, Z Azizi, and M Ghashghaee. 2016. "Diversity of Monomeric Dioxo Chromium Species in Cr/Silicalite-2 Catalysts: A Hybrid Density Functional Study." <em>Computational Materials Science</em> 118:147-154.</li>
<li>Ghuman KK, LB Hoch, P Szymanski, JYY Loh, NP Kherani, MA El-Sayed, GA Ozin, and CV Singh. 2016. "Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO<sub>2</sub> Reduction." <em>Journal of the American Chemical Society</em> 138:1206-1214.</li>
<li>Göttle AJ, F Alary, M Boggio-Pasqua, IM Dixon, J-L Heully, A Bahreman, SHC Askes, and S Bonnet. 2016. "Pivotal Role of a Pentacoordinate <sup>3</sup>MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study." <em>Inorganic Chemistry</em> 55:4448-4456.</li>
<li>Götz DA, A Shayeghi, RL Johnston, P Schwerdtfeger, and R Schäfer. 2016. "Structural Evolution and Metallicity of Lead Clusters." <em>Nanoscale</em> 8:11153-11160.</li>
<li>Grimmel S, G Schoendorff, and AK Wilson. 2016. "Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules." <em>Journal of Chemical Theory and Computation</em> 12:1259-1266.</li>
<li>Gunaratne KDD, V Prabhakaran, A Andersen, GE Johnson, and J Laskin. 2016. "Charge Retention of Soft-Landed Phosphotungstate Keggin Anions on Self-Assembled Monolayers." <em>Physical Chemistry Chemical Physics</em> 18:9021-9028.</li>
<li>Gupta T and G Rajaraman. 2016. "Modelling Spin Hamiltonian Parameters of Molecular Nanomagnets." <em>Chemical Communications</em> 52:8972-9008.</li>
<li>Haghdani S, P-O Åstrand, and H Koch. 2016. "Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence." <em>Journal of Chemical Theory and Computation</em> 12:535-548.</li>
<li>Hermann G, V Pohl, JC Tremblay, B Paulus, H-C Hege, and A Schild. 2016. "ORBKIT: A Modular Python Toolbox for Cross-Platform Postprocessing of Quantum Chemical Wavefunction Data." <em>Journal of Computational Chemistry</em> 37:1511-1520.</li>
<li>Hey JC, LC Smeeton, MT Oakley, and RL Johnston. 2016. "Isomers and Energy Landscapes of Perchlorate–Water Clusters and a Comparison to Pure Water and Sulfate–Water Clusters." <em>The Journal of Physical Chemistry A</em> 120:4008-4015.</li>
<li>Hosseini Lavasani SM, H Nejat Pishkenari, and A Meghdari. 2016. "Mechanism of 1,12-Dicarba-closo-dodecaborane Mobility on Gold Substrate as a Nanocar Wheel." <em>The Journal of Physical Chemistry C</em> 120:14048-14058.</li>
<li>Hou G-L, M Valiev, and X-B Wang. 2016. "Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications." <em>The Journal of Physical Chemistry A</em> 120:2342-2349.</li>
<li>Hu H-S, Y-F Zhao, JR Hammond, EJ Bylaska, E Aprà, HJJ van Dam, J Li, N Govind, and K Kowalski. 2016. "Theoretical Studies of the Global Minima and Polarizabilities of Small Lithium Clusters." <em>Chemical Physics Letters</em> 644:235-242.</li>
<li>Huang W and J-L Liao. 2016. "Catalytic Mechanism of the Maltose Transporter Hydrolyzing ATP." <em>Biochemistry</em> 55:224-231.</li>
<li>Jacobs MJ, G Schneider, and KG Blank. 2016. "Mechanical Reversibility of Strain-Promoted Azide–Alkyne Cycloaddition Reactions." <em>Angewandte Chemie International Edition</em> 55:2899-2902.</li>
<li>Janocha S, Y Carius, M Hutter, CRD Lancaster, and R Bernhardt. 2016. "Crystal Structure of CYP106A2 in Substrate-Free and Substrate-Bound Form." <em>ChemBioChem</em> 17:852-860.</li>
<li>Jia C, A Migliore, N Xin, S Huang, J Wang, Q Yang, S Wang, H Chen, D Wang, B Feng, Z Liu, G Zhang, D-H Qu, H Tian, MA Ratner, HQ Xu, A Nitzan, and X Guo. 2016. "Covalently Bonded Single-Molecule Junctions with Stable and Reversible Photoswitched Conductivity." <em>Science</em> 352:1443-1445.</li>
<li>Jindal N, V Lotrich, E Deumens, and BA Sanders. 2016. "Exploiting GPUs with the Super Instruction Architecture." <em>International Journal of Parallel Programming</em> 44:309-324.</li>
<li>Karadakov PB. 2016. "Do Large Polycyclic Aromatic Hydrocarbons and Graphene Bend? How Popular Theoretical Methods Complicate Finding the Answer to This Question." <em>Chemical Physics Letters</em> 646:190-196.</li>
<li>Kayanuma M, M Shoji, M Yohda, M Odaka, and Y Shigeta. 2016. "Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study." <em>The Journal of Physical Chemistry B</em> 120:3259-3266.Kaydashev V, P Ferrari, C Heard, E Janssens, RL Johnston, and P Lievens. 2016. "Optical Absorption of Small Palladium-Doped Gold Clusters." <em>Particle &amp; Particle Systems Characterization</em> 33:364-372.</li>
<li>Kelley MP, P Yang, SB Clark, and AE Clark. 2016. "Structural and Thermodynamic Properties of the Cm<sup>III</sup> Ion Solvated by Water and Methanol." <em>Inorganic Chemistry</em> 55:4992-4999.Khetrapal NS, T Jian, R Pal, GV Lopez, S Pande, L-S Wang, and XC Zeng. 2016. "Probing the Structures of Gold-Aluminum Alloy Clusters Au<em><sub>x</sub></em>Al<em><sub>y</sub></em><sup>-</sup>: A Joint Experimental and Theoretical Study." <em>Nanoscale</em> 8:9805-9814.</li>
<li>Khrenova MG, ED Kots, AM Kulakova, and IV Polyakov. 2016. "Modeling GTP Hydrolysis in RasGAP Protein Complex." <em>Moscow University Chemistry Bulletin</em> 71:21-24.</li>
<li>Khrenova MG, ED Kots, and AV Nemukhin. 2016. "Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3–RP2." <em>The Journal of Physical Chemistry B</em> 120:3873-3879.</li>
<li>Khetrapal NS, T Jian, R Pal, GV Lopez, S Pande, L-S Wang, and XC Zeng. 2016. "Probing the Structures of Gold-Aluminum Alloy Clusters Au<em><sub>x</sub></em>Al<em><sub>y</sub></em><sup>-</sup>: A Joint Experimental and Theoretical Study." <em>Nanoscale</em> 8:9805-9814.</li>
<li>Kladnik G, M Puppin, M Coreno, M de Simone, L Floreano, A Verdini, A Morgante, D Cvetko, and A Cossaro. 2016. "Ultrafast Charge Transfer Pathways through a Prototype Amino-Carboxylic Molecular Junction." <em>Nano Letters</em> 16:1955-1959.</li>
<li>Kobayashi T, FA Perras, TW Goh, TL Metz, W Huang, and M Pruski. 2016. "DNP-Enhanced Ultrawideline Solid-State NMR Spectroscopy: Studies of Platinum in Metal–Organic Frameworks." <em>The Journal of Physical Chemistry Letters</em> 7:2322-2327.</li>
<li>Köç M, Y Zorlu, U İşci, S Berber, V Ahsen, and F Dumoulin. 2016. "A Library of Dimeric and Trimeric Phthalonitriles Linked by a Single Aromatic Ring: Comparative Structural and DFT Investigations." <em>CrystEngComm</em> 18:1416-1426.</li>
<li>Koda S, M Fujii, S Hatamiya, and K Yamashita. 2016. "Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM." <em>Theoretical Chemistry Accounts</em> 135:Article no. 115.Kots ED, MG Khrenova, SV Lushchekina, SD Varfolomeev, BL Grigorenko, and AV Nemukhin. 2016. "Modeling the Complete Catalytic Cycle of Aspartoacylase." <em>The Journal of Physical Chemistry B</em> 120:4221-4231.</li>
<li>Kots ED, MG Khrenova, SV Lushchekina, SD Varfolomeev, BL Grigorenko, and AV Nemukhin. 2016. "Modeling the Complete Catalytic Cycle of Aspartoacylase." <em>The Journal of Physical Chemistry B</em> 120:4221-4231.</li>
<li>Kozlov MI, VV Poddubnyy, IO Glebov, AS Belov, and DV Khokhlov. 2016. "<em>Ab initio</em> Calculation of Excitonic Hamiltonian of Light-Harvesting Complex LH1 of <em>Thermochromatium tepidum</em>." <em>Chemical Physics Letters</em> 645:48-52.</li>
<li>Kratz EG, RE Duke, and GA Cisneros. 2016. "Long-Range Electrostatic Corrections in Multipolar/Polarizable QM/MM Simulations." <em>Theoretical Chemistry Accounts</em> 135:Article no. 166.</li>
<li>Kratz EG, AR Walker, L Lagardère, F Lipparini, J-P Piquemal, and GA Cisneros. 2016. "LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields." <em>Journal of Computational Chemistry</em> 37:1019-1029.</li>
<li>Kuisma MJ, AM Lundin, K Moth-Poulsen, P Hyldgaard, and P Erhart. 2016. "Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage." <em>The Journal of Physical Chemistry C</em> 120:3635-3645.</li>
<li>Kuisma M, A Lundin, K Moth-Poulsen, P Hyldgaard, and P Erhart. 2016. "Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations." <em>ChemSusChem</em> 9:1786-1794.</li>
<li>Kumar RP, L Roopa, U Nongthomba, MM Sudheer Mohammed, and N Kulkarni. 2016. "Docking, Molecular Dynamics and QM/MM Studies to Delineate the Mode of Binding of CucurbitacinE to F-actin." <em>Journal of Molecular Graphics and Modelling</em> 63:29-37.</li>
<li>Li J, G D’Avino, I Duchemin, D Beljonne, and X Blase. 2016. "Combining the Many-Body <em>GW</em> Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids." <em>The Journal of Physical Chemistry Letters</em> 7:2814-2820.</li>
<li>Lian S, DJ Weinberg, RD Harris, MS Kodaimati, and EA Weiss. 2016. "Subpicosecond Photoinduced Hole Transfer from a CdS Quantum Dot to a Molecular Acceptor Bound Through an Exciton-Delocalizing Ligand." <em>ACS Nano</em> 10:6372-6382.</li>
<li>Liang R, JMJ Swanson, Y Peng, M Wikström, and GA Voth. 2016. "Multiscale Simulations Reveal Key Features of the Proton-Pumping Mechanism in Cytochrome <em>c</em> Oxidase." <em>Proceedings of the National Academy of Sciences</em> 113:7420-7425.</li>
<li>Liu X, J Zhang, L Yang, and R Sun. 2016. "Theoretical Studies on F<sup>–</sup> + NH<sub>2</sub>Cl Reaction: Nucleophilic Substitution at Neutral Nitrogen." <em>The Journal of Physical Chemistry A</em> 120:3740-3746.Li X, X Xu, X You, and DG Truhlar. 2016. "Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate." <em>The Journal of Physical Chemistry A</em> 120:4025-4036.</li>
<li>Lüthi HP, S Heinen, G Schneider, A Glöss, MP Brändle, RA King, E Pyzer-Knapp, FH Alharbi, and S Kais. 2016. "The Quantum Chemical Search for Novel Materials and the Issue of Data Processing: The InfoMol Project." <em>Journal of Computational Science</em> 15:65-73.</li>
<li>Lv J, J Zhang, and D Wang. 2016. "A Multi-Level Quantum Mechanics and Molecular Mechanics Study of S<sub>N</sub>2 Reaction at Nitrogen: NH<sub>2</sub>Cl + OH<sup>-</sup> in Aqueous Solution." <em>Physical Chemistry Chemical Physics</em> 18:6146-6152.</li>
<li>Makhyoun MA, RA Palmer, AA Soayed, HM Refaat, and DE Basher. 2016. "Synthesis, Crystal Structure and Comparative DFT Studies of a 1D Ni(II) Polymeric Complex of 2-Hydroxypyridine-N-oxide." <em>Journal of Chemical Crystallography</em> 46:269-279.</li>
<li>Manaa MR, LE Fried, and I-FW Kuo. 2016. "Determination of Enthalpies of Formation of Energetic Molecules with Composite Quantum Chemical Methods." <em>Chemical Physics Letters</em> 648:31-35.</li>
<li>Mancuso R, DS Raut, N Marino, G De Luca, C Giordano, S Catalano, I Barone, S Andò, and B Gabriele. 2016. "A Palladium-Catalyzed Carbonylation Approach to Eight-Membered Lactam Derivatives with Antitumor Activity." <em>Chemistry – A European Journal</em> 22:3053-3064.</li>
<li>Mendoza-Huizar LH, G Salgado-Morán, R Ramirez-Tagle, and D Glossman-Mitnik. 2016. "A Theoretical Quantum Study of the Intramolecular Interactions and Chemical Reactivity of Polymorphs A and B of Famotidine in the Gas, DMSO, and Aqueous Phases." <em>Computational and Theoretical Chemistry</em> 1075:54-62.</li>
<li>Moon J, TK Kim, and J Kim. 2016. "Ground and Low-Lying Excited States of PtCN and PdCN: Theoretical Investigation Including Spin-Orbit Coupling." <em>Theoretical Chemistry Accounts</em> 135:Article no. 127.</li>
<li>Moore JE and L Jensen. 2016. "Orbital Renormalization Effects on the Coupling between Molecular Excitations and Plasmons." <em>The Journal of Physical Chemistry C</em> 120:5659-5666.</li>
<li>Mosquera MA, CH Borca, MA Ratner, and GC Schatz. 2016. "Connection between Hybrid Functionals and Importance of the Local Density Approximation." <em>The Journal of Physical Chemistry A</em> 120:1605-1612.</li>
<li>Nemukhin AV, AM Kulakova, SV Lushchekina, AY Ermilov, and SD Varfolomeev. 2016. "Modeling Chemical Transformations at the Active Sites of Cholinesterases by Quantum-Based Simulations." <em>Moscow University Chemistry Bulletin</em> 70:274-277.</li>
<li>Nechay MR, NM Gallup, A Morgenstern, QA Smith, ME Eberhart, and AN Alexandrova. 2016. "Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis." <em>The Journal of Physical Chemistry B</em> 120:5884-5895.</li>
<li>Ng CH, CA Ohlin, S Qiu, C Sun, and B Winther-Jensen. 2016. "Mechanistic Studies of the Photo-Electrochemical Hydrogen Evolution Reaction on Poly(2,2′-bithiophene)." <em>Catalysis Science &amp; Technology</em> 6:3253-3262.</li>
<li>Pacheco-Kato JC, JM del Campo, JL Gázquez, SB Trickey, and A Vela. 2016. "A PW91-Like Exchange with a Simple Analytical Form." <em>Chemical Physics Letters</em> 651:268-273.</li>
<li>Pérez-Soto R, SA Vázquez, and E Martínez-Núñez. 2016. "Photodissociation of Acryloyl Chloride at 193 nm: Interpretation of the Product Energy Distributions, and New Elimination Pathways." <em>Physical Chemistry Chemical Physics</em> 18:5019-5026.</li>
<li>Perlikowska R, J Piekielna, L Gentilucci, R De Marco, MC Cerlesi, G Calo, R Artali, C Tömböly, A Kluczyk, and A Janecka. 2016. "Synthesis of Mixed MOR/KOR Efficacy Cyclic Opioid Peptide Analogs with Antinociceptive Activity after Systemic Administration." <em>European Journal of Medicinal Chemistry</em> 109:276-286.</li>
<li>Petitjean L, R Gagne, ES Beach, D Xiao, and PT Anastas. 2016. "Highly Selective Hydrogenation and Hydrogenolysis Using a Copper-Doped Porous Metal Oxide Catalyst." <em>Green Chemistry</em> 18:150-156.</li>
<li>Pichugina DA, YG Polynskaya, and NE Kuz'menko. 2016. "Spin and Structural Features of Oxygen Dissociation on Tetrahedral Ag<sub>20</sub> and Ag<sub>19</sub>>Au Clusters." <em>Physical Chemistry Chemical Physics</em> 18:18033-18044.</li>
<li>Piekielna J, R De Marco, L Gentilucci, MC Cerlesi, G Calo, C Tömböly, R Artali, and A Janecka. 2016. "Redoubling the Ring Size of an Endomorphin-2 Analog Transforms a Centrally Acting Mu-Opioid Receptor Agonist into a Pure Peripheral Analgesic." <em>Peptide Science</em> 106:309-317.</li>
<li>Pliss EM, ME Soloviev, IV Tikhonov, DV Loshadkin, and AL Buchachenko. 2016. "Quantum-Chemical Analysis of the Disproportionation of Nitroxyl and Peroxyl Radicals in Oxidizing Organic Compounds." <em>Russian Journal of Physical Chemistry B</em> 10:417-420.</li>
<li>Pruski M, AD Sadow, II Slowing, CL Marshall, P Stair, J Rodriguez, A Harris, GA Somorjai, J Biener, C Matranga, C Wang, JA Schaidle, GT Beckham, DA Ruddy, T Deutsch, SM Alia, C Narula, S Overbury, T Toops, RM Bullock, CHF Peden, Y Wang, MD Allendorf, J Nørskov, and T Bligaard. 2016. "Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories." <em>ACS Catalysis</em> 6:3227-3235.</li>
<li>Ramharack P and MES Soliman. 2016. "Zika Virus Drug Targets: A Missing Link in Drug Design and Discovery - a Route Map to Fill the Gap." <em>RSC Advances</em> 6:68719-68731.</li>
<li>Rakhuba MV and IV Oseledets. 2016. "Grid-Based Electronic Structure Calculations: The Tensor Decomposition Approach." <em>Journal of Computational Physics</em> 312:19-30.</li>
<li>Rashev S and DC Moule. 2016. "Theoretical Study on the Vibrational Structure of S<sub>0</sub> Thiophosgene from the Origin to Dissociation." <em>Vibrational Spectroscopy</em> 84:118-126.</li>
<li>Rippy KC, EV Bukovsky, TT Clikeman, Y-S Chen, G-L Hou, X-B Wang, AA Popov, OV Boltalina, and SH Strauss. 2016. "Copper Causes Regiospecific Formation of C<sub>4</sub>F<sub>8</sub>-Containing Six-Membered Rings and Their Defluorination/Aromatization to C<sub>4</sub>F<sub>4</sub>-Containing Rings in Triphenylene/1,4-C<sub>4</sub>F<sub>8</sub>I<sub>2</sub> Reactions." <em>Chemistry – A European Journal</em> 22:874-877.</li>
<li>Ross DAW, PA Scattergood, A Babaei, A Pertegás, HJ Bolink, and PIP Elliott. 2016. "Luminescent Osmium(II) Bi-1,2,3-Triazol-4-yl Complexes: Photophysical Characterisation and Application in Light-Emitting Electrochemical Cells." <em>Dalton Transactions</em> 45:7748-7757.</li>
<li>Salter-Blanc AJ, EJ Bylaska, MA Lyon, SC Ness, and PG Tratnyek. 2016. "Structure–Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide." <em>Environmental Science &amp; Technology</em> 50:5094-5102.</li>
<li>Sancho-García JC, M Moral, and AJ Pérez-Jiménez. 2016. "Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules." <em>The Journal of Physical Chemistry C</em> 120:9104-9111.</li>
<li><span style="font-size:12px"><span style="font-family:arial,sans-serif">Savoy ES and FA Escobedo. 2016. "Molecular Simulation of the Effects of Humidity and of Interfacial Si- and B-Hydroxyls on the Adhesion Energy between Glass Plates." <em>Journal of Colloid and Interface Science</em> 465:233-241.</span></span></li>
<li>Scalambra F, M Serrano-Ruiz, S Nahim-Granados, and A Romerosa. 2016. "Ruthenium Complexes Containing 2,2′-Bipyridine and 1,3,5-Triaza-7-phosphaadamantane." <em>European Journal of Inorganic Chemistry</em> 2016:1528-1540.</li>
<li>Schrauben JN, A Akdag, J Wen, Z Havlas, JL Ryerson, MB Smith, J Michl, and JC Johnson. 2016. "Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran." <em>The Journal of Physical Chemistry A</em> 120:3473-3483.</li>
<li>Shoji M, H Isobe, J-R Shen, and K Yamaguchi. 2016. "Geometric and Electronic Structures of the Synthetic Mn<strong><sub>4</sub></strong>CaO<strong><sub>4</sub></strong> Model Compound Mimicking the Photosynthetic Oxygen-Evolving Complex." <em>Physical Chemistry Chemical Physics</em> 18:11330-11340.Sergentu D-C, G David, G Montavon, R Maurice, and N Galland. 2016. "Scrutinizing “Invisible” Astatine: A Challenge for Modern Density Functionals." <em>Journal of Computational Chemistry</em> 37:1345-1354.</li>
<li>Sergentu D-C, D Teze, A Sabatié-Gogova, C Alliot, N Guo, F Bassal, I Da Silva, D Deniaud, R Maurice, J Champion, N Galland, and G Montavon. 2016. "Advances on the Determination of the Astatine Pourbaix Diagram: Predomination of AtO(OH)<strong><sub>2</sub><sup>−</sup></strong> over At<strong><sup>−</sup></strong> in Basic Conditions." <em>Chemistry – A European Journal</em> 22:2964-2971.</li>
<li>Simm GN and M Reiher. 2016. "Systematic Error Estimation for Chemical Reaction Energies." <em>Journal of Chemical Theory and Computation</em> 12:2762-2773.</li>
<li>Singh G, AC Chamberlin, HR Zhekova, SY Noskov, and DP Tieleman. 2016. "Two-Dimensional Potentials of Mean Force of Nile Red in Intact and Damaged Model Bilayers. Application to Calculations of Fluorescence Spectra." <em>Journal of Chemical Theory and Computation</em> 12:364-371.</li>
<li>Soniat M, G Pool, L Franklin, and SW Rick. 2016. "Ion Association in Aqueous Solution." <em>Fluid Phase Equilibria</em> 407:31-38.</li>
<li>South C, G Schoendorff, and AK Wilson. 2016. "Dissociation Energy and Electronic Structure of the Low Valent Lanthanide Compound NdF<strong><sup>+</sup></strong>." <em>International Journal of Quantum Chemistry</em> 116:791-794.</li>
<li>Soriano-Agueda LA, C Ortega-Moo, J Garza, JA Guevara-García, and R Vargas. 2016. "Formation of Reactive Oxygen Species by Vanadium Complexes." <em>Computational and Theoretical Chemistry</em> 1077:99-105.</li>
<li>Su NQ and X Xu. 2016. "Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations." <em>Journal of Chemical Theory and Computation</em> 12:2285-2297.</li>
<li>Sun H, S Zhang, C Zhong, and Z Sun. 2016. "Theoretical Study of Excited States of DNA Base Dimers and Tetramers Using Optimally Tuned Range-Separated Density Functional Theory." <em>Journal of Computational Chemistry</em> 37:684-693.</li>
<li>Swenson NK, MA Ratner, and EA Weiss. 2016. "Computational Study of the Influence of the Binding Geometries of Organic Ligands on the Photoluminescence Quantum Yield of CdSe Clusters." <em>The Journal of Physical Chemistry C</em> 120:6859-6868.</li>
<li>Tainter CJ and GC Schatz. 2016. "Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation." <em>The Journal of Physical Chemistry C</em> 120:2950-2961.</li>
<li>TalwelkarShimpi M, S Öberg, L Giri, and VR Pedireddi. 2016. "Experimental and Theoretical Studies of Molecular Complexes of Theophylline with Some Phenylboronic Acids." <em>RSC Advances</em> 6:43060-43068.</li>
<li>Tan M-L, BS Perrin, S Niu, Q Huang, and T Ichiye. 2016. "Protein Dynamics and the All-Ferrous [Fe<strong><sub>4</sub></strong>S<strong><sub>4</sub></strong>] Cluster in the Nitrogenase Iron Protein." <em>Protein Science</em> 25:12-18.</li>
<li>Tran VT and QT Tran. 2016. "Quantum Chemical Study of the Low-Lying Electronic States of VSi<strong><sub>3</sub><sup>–/0</sup></strong> Clusters and Interpretation of the Anion Photoelectron Spectrum." <em>The Journal of Physical Chemistry A</em> 120:5950-5957.</li>
<li>Thorley KJ and C Risko. 2016. "Mapping the Configuration Dependence of Electronic Coupling in Organic Semiconductors." <em>Journal of Materials Chemistry C</em> 4:3825-3832.</li>
<li>Umadevi P and L Senthilkumar. 2016. "Metal-Interacted Histidine Dimer: An ETS-NOCV and XANES Study." <em>RSC Advances</em> 6:38919-38930.</li>
<li>Ueltschi TW, SA Fischer, E Aprà, AN Tarnovsky, N Govind, PZ El-Khoury, and WP Hess. 2016. "Time-Domain Simulations of Transient Species in Experimentally Relevant Environments." <em>The Journal of Physical Chemistry A</em> 120:556-561.</li>
<li>Valiev M, SHM Deng, and X-B Wang. 2016. "How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN<strong><sup>–  </sup></strong>Water Clusters." <em>The Journal of Physical Chemistry B</em> 120:1518-1525.</li>
<li>Verma P, WD Derricotte, and FA Evangelista. 2016. "Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory." <em>Journal of Chemical Theory and Computation</em> 12:144-156.</li>
<li>Wagner J, P Deglmann, S Fuchs, M Ciesielski, CA Fleckenstein, and M Döring. 2016. "A Flame Retardant Synergism of Organic Disulfides and Phosphorous Compounds." <em>Polymer Degradation and Stability</em> 129:63-76.</li>
<li>Wang J, L Liu, and AK Wilson. 2016. "Oxidative Cleavage of the <em>β</em>-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals." <em>The Journal of Physical Chemistry A</em> 120:737-746.</li>
<li>Webre WA, JP Hill, Y Matsushita, PA Karr, K Ariga, and F D'Souza. 2016. "Anion Binding, Electrochemistry and Solvatochromism of β-Brominated Oxoporphyrinogens." <em>Dalton Transactions</em> 45:4006-4016.</li>
<li>Woolfson RJ, GA Timco, A Chiesa, IJ Vitorica-Yrezabal, F Tuna, T Guidi, E Pavarini, P Santini, S Carretta, and REP Winpenny. 2016. "[CrF(O<strong><sub>2</sub></strong>C<strong><em><sup>t</sup></em></strong>Bu)<strong><sub>2</sub></strong>]<strong><sub>9</sub></strong>: Synthesis and Characterization of a Regular Homometallic Ring with an Odd Number of Metal Centers and Electrons." <em>Angewandte Chemie International Edition</em> 55:8856-8859.</li>
<li>Yang Y, Q Wang, W Qiu, H Guo, and F Gao. 2016. "Covalent Immobilization of Cu<strong><sub>3</sub></strong>(btc)<strong><sub>2</sub></strong> at Chitosan–Electroreduced Graphene Oxide Hybrid Film and Its Application for Simultaneous Detection of Dihydroxybenzene Isomers." <em>The Journal of Physical Chemistry C</em> 120:9794-9803.</li>
<li>Yao H, Q Dai, and Z You. 2016. "Molecular Dynamics Simulation of Physicochemical Properties of the Asphalt Model." <em>Fuel</em> 164:83-93.</li>
<li>Yan W, A Ramanathan, PD Patel, SK Maiti, BB Laird, WH Thompson, and B Subramaniam. 2016. "Mechanistic Insights for Enhancing Activity and Stability of Nb-Incorporated Silicates for Selective Ethylene Epoxidation." <em>Journal of Catalysis</em> 336:75-84.</li>
<li>Yoo K, AM Dive, S Kazemiabnavi, S Banerjee, and P Dutta. 2016. "Effects of Operating Temperature on the Electrical Performance of a Li-air Battery Operated with Ionic Liquid Electrolyte." <em>Electrochimica Acta</em> 194:317-329.</li>
<li>Zhang J, AL Weisman, P Saitta, and RA Friesner. 2016. "Efficient Simulation of Large Materials Clusters Using the Jaguar Quantum Chemistry Program: Parallelization and Wavefunction Initialization." <em>International Journal of Quantum Chemistry</em> 116:357-368.</li>
<li>Zhang J, L Yang, J Xie, and WL Hase. 2016. "Microsolvated F<strong><sup>–</sup></strong>(H<strong><sub>2</sub></strong>O) + CH<strong><sub>3</sub></strong>I S<strong><sub>N</sub></strong>2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products." <em>The Journal of Physical Chemistry Letters</em> 7:660-665.</li>
<li>Zhang R, Q He, Y Huang, and X Wang. 2016. "Spectroscopic and QM/MM Investigations of Chloroperoxidase Catalyzed Degradation of Orange G." <em>Archives of Biochemistry and Biophysics</em> 596:1-9.</li>
<li>Zhang Y, DA Williams, SA Zaidi, Y Yuan, A Braithwaite, EJ Bilsky, WL Dewey, HI Akbarali, JM Streicher, and DE Selley. 2016. "17-Cyclopropylmethyl-3,14<em>β</em>-dihydroxy-4,5<em>α</em>-epoxy-6<em>β</em>-(4′-pyridylcarboxamido)morphinan (NAP) Modulating the Mu Opioid Receptor in a Biased Fashion." <em>ACS Chemical Neuroscience</em> 7:297-304.</li>
<li>Zhang J, L Yang, and L Sheng. 2016. "Electronic Structure Theory Study of the Microsolvated F<strong><sup>–</sup></strong>(H<strong><sub>2</sub></strong>O) + CH<strong><sub>3</sub></strong>I S<strong><sub>N</sub></strong>2 Reaction." <em>The Journal of Physical Chemistry A</em> 120:3613-3622.</li>
<li>Zheng L, NF Polizzi, AR Dave, A Migliore, and DN Beratan. 2016. "Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra." <em>The Journal of Physical Chemistry A</em> 120:1933-1943.</li>
<li>Zuehlsdorff TJ, PD Haynes, F Hanke, MC Payne, and NDM Hine. 2016. "Solvent Effects on Electronic Excitations of an Organic Chromophore." <em>Journal of Chemical Theory and</em> <em>Computation</em> 12:1853-1861.</li>
<li>Zwijnenburg MA, E Berardo, WJ Peveler, and KE Jelfs. 2016. "Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors: A Computational Perspective." <em>The Journal of Physical Chemistry B</em> 120:5063-5072.</li>
</ul>



'''A  full list of research publications that utilized NWChem can be found [http://www.emsl.pnnl.gov/emslweb/nwchem-related-publications here]'''.