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NWChem Related Publications

NWChem-related publications are publications detected via a Web-based search that either acknowledge or use NWChem.


2016 publications


  • Abburu S, V Venkatraman, and BK Alsberg. 2016. "TD-DFT Based Fine-Tuning of Molecular Excitation Energies Using Evolutionary Algorithms." RSC Advances 6:3661-3670.
  • Aprà E and K Kowalski. 2016. "Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture." Journal of Chemical Theory and Computation 12:1129-1138.
  • 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." Physical Chemistry Chemical Physics 18:6676-6682.
  • 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." Journal of Chemical Theory and Computation 12:459-465.
  • Brown DML, H Cho, and WA de Jong. 2016. "Bridging Experiment and Theory: A Template for Unifying NMR Data and Electronic Structure Calculations." Journal of Cheminformatics Article no. 8.
  • Bruhova Michalcikova R, K Dryahina, and P Spanel. 2016. "SIFT-MS Quantification of Several Breath Biomarkers of Inflammatory Bowel Disease, IBD: A Detailed Study of the Ion Chemistry." International Journal of Mass Spectrometry 396:35-41.
  • Collins RN, KM Rosso, AL Rose, CJ Glover, and T David Waite. 2016. "An in situ XAS Study of Ferric Iron Hydrolysis and Precipitation in the Presence of Perchlorate, Nitrate, Chloride and Sulfate." Geochimica et Cosmochimica Acta 177:150-169.
  • 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." International Journal of High Performance Computing Applications 30:85-102.
  • Chwee TS, GS Lim, ZC Wong, MB Sullivan, and WY Fan. 2016. "Rapid Intersystem Crossings in Anti Bimanes." Physical Chemistry Chemical Physics 18:7404-7413.
  • Cochrane B and FY Naumkin. 2016. "Reshaping and Linking of Molecules in Ion-Pair Traps." Chemical Physics Letters 643:137-141.
  • 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." Advanced Functional Materials 26:1908-1920.
  • Fang Z, P Zetterholm, and DA Dixon. 2016. "1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M = Mo, W) Nanoclusters: A Computational Study." The Journal of Physical Chemistry A 120:1897-1907.
  • 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." The Journal of Physical Chemistry B 120:1429-1436.
  • Gálvez O, M Teresa Baeza-Romero, M Sanz, and LF Pacios. 2016. "A Theoretical Study on the Reaction of Ozone with Aqueous Iodide." Physical Chemistry Chemical Physics 18:7651-7660.
  • Gao M, AJ Misquitta, LHN Rimmer, and MT Dove. 2016. "Molecular Dynamics Simulation Study of Various Zeolitic Imidazolate Framework Structures." Dalton Transactions 45:4289-4302.
  • 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 CO2 Reduction." Journal of the American Chemical Society 138:1206-1214.
  • Grimmel S, G Schoendorff, and AK Wilson. 2016. "Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules." Journal of Chemical Theory and Computation 12:1259-1266.
  • Haghdani S, P-O Åstrand, and H Koch. 2016. "Optical Rotation from Coupled Cluster and Density Functional Theory: The Role of Basis Set Convergence." Journal of Chemical Theory and Computation 12:535-548.
  • 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." Chemical Physics Letters 644:235-242.
  • Huang W and J-L Liao. 2016. "Catalytic Mechanism of the Maltose Transporter Hydrolyzing ATP." Biochemistry 55:224-231.
  • Jacobs MJ, G Schneider, and KG Blank. 2016. "Mechanical Reversibility of Strain-Promoted Azide–Alkyne Cycloaddition Reactions." Angewandte Chemie International Edition 55:2899-2902.
  • Karadakov PB. 2016. "Do Large Polycyclic Aromatic Hydrocarbons and Graphene Bend? How Popular Theoretical Methods Complicate Finding the Answer to This Question." Chemical Physics Letters 646:190-196.
  • Khrenova MG, ED Kots, AM Kulakova, and IV Polyakov. 2016. "Modeling GTP Hydrolysis in RasGAP Protein Complex." Moscow University Chemistry Bulletin 71:21-24.
  • 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." Nano Letters 16:1955-1959.
  • 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." CrystEngComm 18:1416-1426.
  • Kozlov MI, VV Poddubnyy, IO Glebov, AS Belov, and DV Khokhlov. 2016. "Ab initio Calculation of Excitonic Hamiltonian of Light-Harvesting Complex LH1 of Thermochromatium tepidum." Chemical Physics Letters 645:48-52.
  • 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." The Journal of Physical Chemistry C 120:3635-3645.
  • 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." Journal of Molecular Graphics and Modelling 63:29-37.
  • Lv J, J Zhang, and D Wang. 2016. "A Multi-Level Quantum Mechanics and Molecular Mechanics Study of SN2 Reaction at Nitrogen: NH2Cl + OH- in Aqueous Solution." Physical Chemistry Chemical Physics 18:6146-6152.
  • Manaa MR, LE Fried, and I-FW Kuo. 2016. "Determination of Enthalpies of Formation of Energetic Molecules with Composite Quantum Chemical Methods." Chemical Physics Letters 648:31-35.
  • 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." Chemistry – A European Journal 22:3053-3064.
  • 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." Computational and Theoretical Chemistry 1075:54-62.
  • Moore JE and L Jensen. 2016. "Orbital Renormalization Effects on the Coupling between Molecular Excitations and Plasmons." The Journal of Physical Chemistry C 120:5659-5666.
  • Mosquera MA, CH Borca, MA Ratner, and GC Schatz. 2016. "Connection between Hybrid Functionals and Importance of the Local Density Approximation." The Journal of Physical Chemistry A 120:1605-1612.
  • 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." Moscow University Chemistry Bulletin 70:274-277.
  • 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." Physical Chemistry Chemical Physics 18:5019-5026.
  • 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." European Journal of Medicinal Chemistry 109:276-286.
  • 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." Green Chemistry 18:150-156.
  • 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 C4F8-Containing Six-Membered Rings and Their Defluorination/Aromatization to C4F4-Containing Rings in Triphenylene/1,4-C4F8I2 Reactions." Chemistry – A European Journal 22:874-877.
  • 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." Journal of Colloid and Interface Science 465:233-241.
  • 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)2− over At− in Basic Conditions." Chemistry – A European Journal 22:2964-2971.
  • 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." Journal of Chemical Theory and Computation 12:364-371.
  • Soniat M, G Pool, L Franklin, and SW Rick. 2016. "Ion Association in Aqueous Solution." Fluid Phase Equilibria 407:31-38.
  • Soriano-Agueda LA, C Ortega-Moo, J Garza, JA Guevara-García, and R Vargas. 2016. "Formation of Reactive Oxygen Species by Vanadium Complexes." Computational and Theoretical Chemistry 1077:99-105.
  • 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." Journal of Computational Chemistry 37:684-693.
  • 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." The Journal of Physical Chemistry C 120:6859-6868.
  • Tainter CJ and GC Schatz. 2016. "Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation." The Journal of Physical Chemistry C 120:2950-2961.
  • Tan M-L, BS Perrin, S Niu, Q Huang, and T Ichiye. 2016. "Protein Dynamics and the All-Ferrous [Fe4S4] Cluster in the Nitrogenase Iron Protein." Protein Science 25:12-18.
  • 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." The Journal of Physical Chemistry A 120:556-561.
  • 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– Water Clusters." The Journal of Physical Chemistry B 120:1518-1525.
  • 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." Journal of Chemical Theory and Computation 12:144-156.
  • Wang J, L Liu, and AK Wilson. 2016. "Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals." The Journal of Physical Chemistry A 120:737-746.
  • Webre WA, JP Hill, Y Matsushita, PA Karr, K Ariga, and F D'Souza. 2016. "Anion Binding, Electrochemistry and Solvatochromism of β-Brominated Oxoporphyrinogens." Dalton Transactions 45:4006-4016.
  • Yao H, Q Dai, and Z You. 2016. "Molecular Dynamics Simulation of Physicochemical Properties of the Asphalt Model." Fuel 164:83-93.
  • 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." Electrochimica Acta 194:317-329.
  • 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." International Journal of Quantum Chemistry 116:357-368.
  • Zhang J, L Yang, J Xie, and WL Hase. 2016. "Microsolvated F–(H2O) + CH3I SN2 Reaction Dynamics. Insight into the Suppressed Formation of Solvated Products." The Journal of Physical Chemistry Letters 7:660-665.
  • Zhang Y, DA Williams, SA Zaidi, Y Yuan, A Braithwaite, EJ Bilsky, WL Dewey, HI Akbarali, JM Streicher, and DE Selley. 2016. "17-Cyclopropylmethyl-3,14β-dihydroxy-4,5α-epoxy-6β-(4′-pyridylcarboxamido)morphinan (NAP) Modulating the Mu Opioid Receptor in a Biased Fashion." ACS Chemical Neuroscience 7:297-304.
  • 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." The Journal of Physical Chemistry A 120:1933-1943.


A full list of research publications that utilized NWChem can be found here.