Walter David Knight - Related publications

Physics University of California, Berkeley, Berkeley, CA 
physics of metals
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Romero M, Mombrú D, Pignanelli F, Faccio R, Mombrú ÁW. From chain- to graphene-like hydroxyl-terminated (ZnO)n clusters with n ≤ 6 obtained via zinc dimethoxide hydrolysis and condensation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33646619 DOI: 10.1002/cphc.202100054   
2021 Das AK, Maity S, Sengupta T, Bista D, Reber AC, Patra A, Khanna SN, Mandal S. One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic Interactions on Excited-State Dynamics. The Journal of Physical Chemistry Letters. 2154-2159. PMID 33626284 DOI: 10.1021/acs.jpclett.0c03728   
2021 da Silva FF, Cunha T, Rebelo A, Gil A, Calhorda MJ, García G, Ingólfsson O, Limão-Vieira P. Electron-Transfer-Induced Side-Chain Cleavage in Tryptophan Facilitated through Potassium-Induced Transition-State Stabilization in the Gas Phase. The Journal of Physical Chemistry. A. PMID 33710888 DOI: 10.1021/acs.jpca.1c00690   
2021 Ligare MR, Morrison KA, Hewitt MA, Reveles JU, Govind N, Hernandez H, Baker ES, Clowers BH, Laskin J, Johnson GE. Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au(PPh)H. The Journal of Physical Chemistry Letters. 2502-2508. PMID 33667097 DOI: 10.1021/acs.jpclett.0c03664   
2021 Chahal A, Abbas H. Reactivity between medium-sized silicon cluster and NO: first principles study. Journal of Molecular Modeling. 27: 88. PMID 33604729 DOI: 10.1007/s00894-021-04667-7   
2021 Geng L, Cui C, Jia Y, Yin B, Zhang H, Sun ZD, Luo Z. Reactivity of Cobalt Clusters Co with Dinitrogen: Superatom Co and Superatomic Complex CoN. The Journal of Physical Chemistry. A. PMID 33689326 DOI: 10.1021/acs.jpca.1c00483   
2021 Zandkarimi B, Poths P, Alexandrova AN. When Fluxionality Beats Size Selection:  Acceleration of Ostwald Ripening of Sub-Nano Clusters. Angewandte Chemie (International Ed. in English). PMID 33651898 DOI: 10.1002/anie.202100107   
2021 Das P, Chattaraj PK. Comparison Between Electride Characteristics of Li@B and Li@C. Frontiers in Chemistry. 9: 638581. PMID 33791279 DOI: 10.3389/fchem.2021.638581   
2021 Mihm TN, Yang B, Shepherd JJ. Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit. Journal of Chemical Theory and Computation. PMID 33830754 DOI: 10.1021/acs.jctc.0c01171   
2021 Fetzer F, Schrenk C, Pollard N, Adeagbo A, Clayborne AZ, Schnepf A. A new reductant in gold cluster chemistry gives a superatomic gold gallium cluster. Chemical Communications (Cambridge, England). PMID 33704275 DOI: 10.1039/d0cc07006h   
2021 Mant B, Yurtsever E, González-Sánchez L, Wester R, Gianturco FA. Vibrational quenching of CN in collisions with He and Ar. The Journal of Chemical Physics. 154: 084305. PMID 33639742 DOI: 10.1063/5.0039854   
2021 Wang S, Han C, Ye L, Zhang G, Hu Y, Li W, Jiang Y. Electronic Properties of Triangle Molybdenum Disulfide (MoS) Clusters with Different Sizes and Edges. Molecules (Basel, Switzerland). 26. PMID 33671512 DOI: 10.3390/molecules26041157   
2021 Ruan S, Ren X, Gould T, Ruzsinszky A. Self-Interaction-Corrected Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 33689324 DOI: 10.1021/acs.jctc.0c01079   
2021 Ruan S, Ren X, Gould T, Ruzsinszky A. Self-Interaction-Corrected Random Phase Approximation. Journal of Chemical Theory and Computation. PMID 33689324 DOI: 10.1021/acs.jctc.0c01079   
2021 Allison HJ, Shprits YY, Zhelavskaya IS, Wang D, Smirnov AG. Gyroresonant wave-particle interactions with chorus waves during extreme depletions of plasma density in the Van Allen radiation belts. Science Advances. 7. PMID 33514538 DOI: 10.1126/sciadv.abc0380   
2021 Mendes PCD, Verga LG, Da Silva JLF. screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO. Physical Chemistry Chemical Physics : Pccp. PMID 33683269 DOI: 10.1039/d1cp00570g   
2021 Tripathy V, Saha A, Raghavachari K. Electrostatically embedded molecules-in-molecules approach and its application to molecular clusters. Journal of Computational Chemistry. PMID 33586802 DOI: 10.1002/jcc.26492   
2021 Hait D, Liang YH, Head-Gordon M. Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems. The Journal of Chemical Physics. 154: 074109. PMID 33607884 DOI: 10.1063/5.0038694   
2021 Zhao YT, Zhang YN, Cheng R, He B, Liu CL, Zhou XM, Lei Y, Wang YY, Ren JR, Wang X, Chen YH, Xiao GQ, Savin SM, Gavrilin R, Golubev AA, et al. Benchmark Experiment to Prove the Role of Projectile Excited States Upon the Ion Stopping in Plasmas. Physical Review Letters. 126: 115001. PMID 33798346 DOI: 10.1103/PhysRevLett.126.115001   
2021 Nowak A, Legeza Ö, Boguslawski K. Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions. The Journal of Chemical Physics. 154: 084111. PMID 33639735 DOI: 10.1063/5.0038205   
2021 Lomboy AJV, Topper RQ. Nonuniform Proton Transfer and Strong Hydrogen Bonding within Cation, Anion, and Neutral Clusters of Ammonia and Hydrogen Fluoride. The Journal of Physical Chemistry. A. PMID 33733769 DOI: 10.1021/acs.jpca.1c00732   
2021 Zhu S, Li X, Jiao X, Shao W, Li L, Zu X, Hu J, Zhu J, Yan W, Wang C, Sun Y, Xie Y. Selective CO Photoreduction into C Product Enabled by Charge-Polarized Metal Pair Sites. Nano Letters. PMID 33646780 DOI: 10.1021/acs.nanolett.1c00383   
2021 Cao W, Zhang Y, Wu L, Yang DS. Threshold Ionization Spectroscopy and Theoretical Calculations of LnO (Ln = La and Ce). The Journal of Physical Chemistry. A. PMID 33651628 DOI: 10.1021/acs.jpca.1c00533   
2021 Zhang W, Chai C, Fan Q, Sun M, Song Y, Yang Y, Schwingenschlögl U. Two-Dimensional Tetrahex-GeC: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility. Acs Applied Materials & Interfaces. PMID 33736432 DOI: 10.1021/acsami.0c23017   
2021 Marshall M, Zhu Z, Liu J, Cheng L, Bowen KH. Photoelectron Spectroscopic and Computational Studies of the Anion, HThO. The Journal of Physical Chemistry. A. PMID 33648339 DOI: 10.1021/acs.jpca.0c11539   
2021 Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules (Basel, Switzerland). 26. PMID 33810337 DOI: 10.3390/molecules26071875   
2021 Adhikari A, Brennecke C, Schlein B. Bose-Einstein Condensation Beyond the Gross-Pitaevskii Regime. Annales Henri Poincare. 22: 1163-1233. PMID 33786012 DOI: 10.1007/s00023-020-01004-1   
2021 Zhang Y, Chen X, Arramel, Augustine KB, Zhang P, Jiang J, Wu Q, Li N. Atomic-Scale Superlubricity in TiCO@MoS Layered Heterojunctions Interface: A First Principles Calculation Study. Acs Omega. 6: 9013-9019. PMID 33842771 DOI: 10.1021/acsomega.1c00036   
2021 Gerlach M, Fantuzzi F, Wohlfart L, Kopp K, Engels B, Bozek J, Nicolas C, Mayer D, Gühr M, Holzmeier F, Fischer I. Fragmentation of isocyanic acid, HNCO, following core excitation and ionization. The Journal of Chemical Physics. 154: 114302. PMID 33752348 DOI: 10.1063/5.0044506   
2021 Malerz S, Trinter F, Hergenhahn U, Ghrist A, Ali H, Nicolas C, Saak CM, Richter C, Hartweg S, Nahon L, Lee C, Goy C, Neumark DM, Meijer G, Wilkinson I, et al. Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions. Physical Chemistry Chemical Physics : Pccp. PMID 33710216 DOI: 10.1039/d1cp00430a   
2021 Kraft M, Flores JR, Klopper W, Kappes MM, Schooss D. Structures of Small Tantalum Cluster Anions: Experiment and Theory. The Journal of Physical Chemistry. A. PMID 33830770 DOI: 10.1021/acs.jpca.1c01250   
2021 Bhattarai P, Santra B, Wagle K, Yamamoto Y, Zope RR, Ruzsinszky A, Jackson KA, Perdew JP. Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 154: 094105. PMID 33685179 DOI: 10.1063/5.0041646   
2021 Graves V, Cooper B, Tennyson J. The efficient calculation of electron impact ionization cross sections with effective core potentials. The Journal of Chemical Physics. 154: 114104. PMID 33752340 DOI: 10.1063/5.0039465   
2021 Skomorowski W, Krylov AI. Feshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation. The Journal of Chemical Physics. 154: 084124. PMID 33639760 DOI: 10.1063/5.0036976   
2021 Diaz CM, Suryanarayana P, Xu Q, Baruah T, Pask JE, Zope RR. Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals. The Journal of Chemical Physics. 154: 084112. PMID 33639752 DOI: 10.1063/5.0031341   
2021 Liu Z, Lin L, Jia Q, Cheng Z, Jiang Y, Guo Y, Ma J. Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning. Journal of Chemical Information and Modeling. PMID 33629839 DOI: 10.1021/acs.jcim.0c01224   
2021 Rezaei M, Öğüt S. Photoelectron spectra of early 3d-transition metal dioxide molecular anions from GW calculations. The Journal of Chemical Physics. 154: 094307. PMID 33685151 DOI: 10.1063/5.0042106   
2021 Brand M, Ahmadzadeh K, Li X, Rinkevicius Z, Saidi WA, Norman P. Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations. The Journal of Chemical Physics. 154: 074304. PMID 33607910 DOI: 10.1063/5.0040009   
2021 Chandra S, Suryaprasad B, Ramanathan N, Sundararajan K. Nitrogen as a pnicogen?: evidence for π-hole driven novel pnicogen bonding interactions in nitromethane-ammonia aggregates using matrix isolation infrared spectroscopy and computations. Physical Chemistry Chemical Physics : Pccp. PMID 33688865 DOI: 10.1039/d0cp06273a   
2021 Zhang H, Zhang S, Kang D, Dai J, Bonitz M. Finite-temperature density-functional-theory investigation on the nonequilibrium transient warm-dense-matter state created by laser excitation. Physical Review. E. 103: 013210. PMID 33601505 DOI: 10.1103/PhysRevE.103.013210   
2021 Fink K, Höfener S. Combining wavefunction frozen-density embedding with one-dimensional periodicity. The Journal of Chemical Physics. 154: 104114. PMID 33722017 DOI: 10.1063/5.0041501   
2021 Scott TR, Oakley MS, Hermes MR, Sand AM, Lindh R, Truhlar DG, Gagliardi L. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. The Journal of Chemical Physics. 154: 074108. PMID 33607874 DOI: 10.1063/5.0039258   
2021 Francisco HI, Carmona-Espíndola J, Gázquez JL. Analysis of the kinetic energy functional in the generalized gradient approximation. The Journal of Chemical Physics. 154: 084107. PMID 33639771 DOI: 10.1063/5.0040973   
2021 Ren M, Zhang L, Zhu Y, Shi J, Zhao X, Ren X, Li S. Highly efficient catalytic properties of Sc and Fe single atoms stabilized on a honeycomb borophene/Al(111) heterostructure via a dual charge transfer effect. Nanoscale. 13: 5875-5882. PMID 33724280 DOI: 10.1039/d0nr08065a   
2021 Akter S, Yamamoto Y, Zope RR, Baruah T. Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. The Journal of Chemical Physics. 154: 114305. PMID 33752350 DOI: 10.1063/5.0041265   
2021 Kumar V, Santosh R, Sinha A, Kumar J. The structural, electronic, and optical properties of hydrofluorinated germanene (GeHF): a first-principles study. Journal of Molecular Modeling. 27: 123. PMID 33825096 DOI: 10.1007/s00894-021-04741-0   
2021 Bouwman J, Hrodmarsson HR, Ellison GB, Bodi A, Hemberger P. Five Birds with One Stone: Photoelectron Photoion Coincidence Unveils Rich Phthalide Pyrolysis Chemistry. The Journal of Physical Chemistry. A. PMID 33616395 DOI: 10.1021/acs.jpca.1c00149   
2021 Deustua JE, Shen J, Piecuch P. High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons. The Journal of Chemical Physics. 154: 124103. PMID 33810702 DOI: 10.1063/5.0045468   
2021 Donoso R, Cárdenas C, Fuentealba P. Coulomb Explosion of Multi-charged Atomic Alkaline Metal Clusters. The Journal of Physical Chemistry. A. PMID 33730505 DOI: 10.1021/acs.jpca.1c00481   
2021 Santos AMS, Moreira E, Meiyazhagan A, Azevedo DL. Bond order effects on the optoelectronic properties of oxygen/sulfur functionalized adamantanes. Journal of Molecular Graphics & Modelling. 105: 107869. PMID 33667864 DOI: 10.1016/j.jmgm.2021.107869