Ronald E Cohen - Related publications

Carnegie Institution for Science, USA 
geophysics, materials science, physics, high pressure, electronic structure, condensed matter physics
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2021 Kang CJ, Kotliar G. Optical Properties of the Infinite-Layer La_{1-x}Sr_{x}NiO_{2} and Hidden Hund's Physics. Physical Review Letters. 126: 127401. PMID 33834805 DOI: 10.1103/PhysRevLett.126.127401   
2021 Zhang T, Bao W, Chen C, Li D, Lu Z, Hu Y, Yang W, Zhao D, Yan Y, Dong X, Wang QH, Zhang T, Feng D. Observation of Distinct Spatial Distributions of the Zero and Nonzero Energy Vortex Modes in (Li_{0.84}Fe_{0.16})OHFeSe. Physical Review Letters. 126: 127001. PMID 33834795 DOI: 10.1103/PhysRevLett.126.127001   
2021 Gallego-Parra S, Vilaplana R, Gomis O, Lora da Silva E, Otero-de-la-Roza A, Rodríguez-Hernández P, Muñoz A, González J, Sans JA, Cuenca-Gotor VP, Ibáñez J, Popescu C, Manjón FJ. Structural, vibrational and electronic properties of α'-GaS under compression. Physical Chemistry Chemical Physics : Pccp. PMID 33725033 DOI: 10.1039/d0cp06417c   
2021 Sklyadneva IY, Heid R, M Echenique P, Chulkov EV. Electron-phonon interaction in In-induced structures on Si(111) from first-principles. Physical Chemistry Chemical Physics : Pccp. 23: 7955-7960. PMID 33443526 DOI: 10.1039/d0cp05234e   
2021 Park J, Saidi WA, Wuenschell JK, Howard BH, Chorpening B, Duan Y. Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO: First-Principles and Experimental Corroboration. Acs Applied Materials & Interfaces. PMID 33831299 DOI: 10.1021/acsami.1c03503   
2021 da Silva EL, Gerami AM, Lekshmi PN, Marcondes ML, Assali LVC, Petrilli HM, Correia JG, Lopes AML, Araújo JP. Group Theory Analysis to Study Phase Transitions of Quasi-2D SrHfO. Nanomaterials (Basel, Switzerland). 11. PMID 33807471 DOI: 10.3390/nano11040897   
2021 Ivanov AV, Ghosh TK, Jónsson EÖ, Jónsson H. Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied. The Journal of Physical Chemistry Letters. 4240-4246. PMID 33900768 DOI: 10.1021/acs.jpclett.1c00364   
2021 Baddipalli HR, Ali A, Singh RS. Electronic structure of ternary palladates and effect of hole doping: A valence band photoemission spectroscopic study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33752182 DOI: 10.1088/1361-648X/abf0c7   
2021 Madsen J, Pennycook TJ, Susi T. ab initio description of bonding for transmission electron microscopy. Ultramicroscopy. 113253. PMID 33773844 DOI: 10.1016/j.ultramic.2021.113253   
2021 Hao X, Liu J, Ali I, Luo H, Han Y, Hu W, Liu J, He X, Li J. Ab initio determination of crystal stability of di-p-tolyl disulfide. Scientific Reports. 11: 7076. PMID 33782489 DOI: 10.1038/s41598-021-86519-1   
2021 Yang J, Sato H, Orio H, Liu X, Fahlman M, Ueno N, Yoshida H, Yamada T, Kera S. Accessing the Conduction Band Dispersion in CHNHPbI Single Crystals. The Journal of Physical Chemistry Letters. 3773-3778. PMID 33844910 DOI: 10.1021/acs.jpclett.1c00530   
2021 Pawłowski F, Ortiz JV. Ionization Energies and Dyson Orbitals of the Iso-electronic SO, O, and S Molecules from Electron Propagator Calculations. The Journal of Physical Chemistry. A. PMID 33886321 DOI: 10.1021/acs.jpca.1c01759   
2021 Kundu S, Bhattacharjee S, Lee SC, Jain M. Population analysis with Wannier orbitals. The Journal of Chemical Physics. 154: 104111. PMID 33722030 DOI: 10.1063/5.0032605   
2021 Klein BP, Ruppenthal L, Hall SJ, Sattler LE, Weber SM, Herritsch J, Jaegermann A, Maurer RJ, Hilt G, Gottfried M. Topology Effects in Molecular Organic Electronic Materials: Pyrene and Azupyrene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33768634 DOI: 10.1002/cphc.202100222   
2021 Kroes GJ. Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. Physical Chemistry Chemical Physics : Pccp. 23: 8962-9048. PMID 33885053 DOI: 10.1039/d1cp00044f   
2021 Ponzi A, Bernes E, Toffoli D, Fronzoni G, Callegari C, Ciavardini A, Di Fraia M, Richter R, Prince KC, Sa'adeh H, Devetta M, Faccialà D, Vozzi C, Avaldi L, Bolognesi P, et al. Carbon and Nitrogen K-Edge NEXAFS Spectra of Indole, 2,3-Dihydro-7-azaindole, and 3-Formylindole. The Journal of Physical Chemistry. A. PMID 33961434 DOI: 10.1021/acs.jpca.1c02570   
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 Li Z, Wu M, Chan YH, Louie SG. Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors. Physical Review Letters. 126: 146401. PMID 33891457 DOI: 10.1103/PhysRevLett.126.146401   
2021 Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067   
2021 Ozório MS, Srikanth M, Besse R, Da Silva JLF. The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI perovskites. Physical Chemistry Chemical Physics : Pccp. 23: 2286-2297. PMID 33443529 DOI: 10.1039/d0cp06090a   
2021 Ramalakshmi R, Stella Mary S, Shahil Kirupavathy S, Muthu S, Thomas R. Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals. Heliyon. 7: e06527. PMID 33817381 DOI: 10.1016/j.heliyon.2021.e06527   
2021 Seymen A, Münch A, Orr SA, Herbst-Irmer R, Mulvey RE, Strohmann C, Stalke D. When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum. Inorganic Chemistry. 60: 2872-2877. PMID 33641334 DOI: 10.1021/acs.inorgchem.0c03471   
2021 Ngoc Nam H, Yamada R, Okumura H, Nguyen TQ, Suzuki K, Shinya H, Masago A, Fukushima T, Sato K. Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-AgS: a first-principles study. Physical Chemistry Chemical Physics : Pccp. PMID 33725034 DOI: 10.1039/d0cp06624a   
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 Hartley P, Egdell RG, Zhang KHL, Hohmann MV, Piper LFJ, Morgan DJ, Scanlon DO, Williamson BAD, Regoutz A. Experimental and Theoretical Study of the Electronic Structures of Lanthanide Indium Perovskites LnInO. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 125: 6387-6400. PMID 33868543 DOI: 10.1021/acs.jpcc.0c11592   
2021 Rong X, Chen X, Chen W, Xu Y, Huang P, Zhang X. Electrical Switch of Poisson's Ratio in IV-VI Monolayers via Pseudophase Transitions. The Journal of Physical Chemistry Letters. 3217-3223. PMID 33761265 DOI: 10.1021/acs.jpclett.1c00427   
2021 Kashikar R, Gupta M, Nanda BRK. A generic Slater-Koster description of the electronic structure of centrosymmetric halide perovskites. The Journal of Chemical Physics. 154: 104706. PMID 33722012 DOI: 10.1063/5.0044338   
2021 Wu Y, Jiang Z, Tan H, Li Y, Duan W. Accuracy trade-off between one-electron and excitonic spectra of cuprous halides in first-principles calculations. The Journal of Chemical Physics. 154: 134704. PMID 33832243 DOI: 10.1063/5.0043999   
2021 Shelton JL, Knowles KE. Thermally Activated Optical Absorption into Polaronic States in Hematite. The Journal of Physical Chemistry Letters. 3343-3351. PMID 33779162 DOI: 10.1021/acs.jpclett.0c03751   
2021 Chang TC, Lu YT, Lee CH, Gupta JK, Hardwick LJ, Hu CC, Chen HT. The Effect of Degrees of Inversion on the Electronic Structure of Spinel NiCoO: A Density Functional Theory Study. Acs Omega. 6: 9692-9699. PMID 33869949 DOI: 10.1021/acsomega.1c00295   
2021 Wright AD, Buizza LRV, Savill KJ, Longo G, Snaith HJ, Johnston MB, Herz LM. Ultrafast Excited-State Localization in CsAgBiBr Double Perovskite. The Journal of Physical Chemistry Letters. 3352-3360. PMID 33783218 DOI: 10.1021/acs.jpclett.1c00653   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Sikandar R, Farhat A, Khera RA, Jabeen S, Ayub AR, Langer P, Iqbal J. Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties. Journal of Molecular Graphics & Modelling. 106: 107918. PMID 33887524 DOI: 10.1016/j.jmgm.2021.107918   
2021 Faizan M, Bhamu KC, Murtaza G, He X, Kulhari N, Al-Anazy MM, Khan SH. Electronic and optical properties of vacancy ordered double perovskites ABX (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study. Scientific Reports. 11: 6965. PMID 33772036 DOI: 10.1038/s41598-021-86145-x   
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 Kuusik I, Kook M, Pärna R, Kisand V. Ionic Liquid Vapors in Vacuum: Possibility to Derive Anodic Stabilities from DFT and UPS. Acs Omega. 6: 5255-5265. PMID 33681566 DOI: 10.1021/acsomega.0c05369   
2021 Jakobsen P, Jensen F. Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets. Journal of Chemical Theory and Computation. 17: 269-276. PMID 33287541 DOI: 10.1021/acs.jctc.0c01029   
2021 Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019   
2021 Wu Q, Jiang J, Luo Y, Zhang S, Chen Y. Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures. Journal of Molecular Modeling. 27: 159. PMID 33963931 DOI: 10.1007/s00894-021-04757-6   
2021 Wang G, Lu Z, Li Y, Li L, Ji H, Feteira A, Zhou D, Wang D, Zhang S, Reaney IM. Electroceramics for High-Energy Density Capacitors: Current Status and Future Perspectives. Chemical Reviews. PMID 33909415 DOI: 10.1021/acs.chemrev.0c01264   
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 Wibowo M, Irons TJP, Teale AM. Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods. Journal of Chemical Theory and Computation. PMID 33724806 DOI: 10.1021/acs.jctc.0c01269   
2021 Cao H, Guo H, Shao YC, Liu Q, Feng X, Lu Q, Wang Z, Zhao A, Fujimori A, Chuang YD, Zhou H, Zhai X. Realization of Electron Antidoping by Modulating the Breathing Distortion in BaBiO. Nano Letters. PMID 33886344 DOI: 10.1021/acs.nanolett.1c00750   
2021 Cao H, Guo H, Shao YC, Liu Q, Feng X, Lu Q, Wang Z, Zhao A, Fujimori A, Chuang YD, Zhou H, Zhai X. Realization of Electron Antidoping by Modulating the Breathing Distortion in BaBiO. Nano Letters. PMID 33886344 DOI: 10.1021/acs.nanolett.1c00750   
2021 Li A, Liu Q, Chu W, Liang W, Prezhdo OV. Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers' Lifetime: Ab Initio Quantum Dynamics. Acs Applied Materials & Interfaces. PMID 33793206 DOI: 10.1021/acsami.1c03145   
2021 Muscarella LA, Hutter EM, Frost JM, Grimaldi GG, Versluis J, Bakker HJ, Ehrler B. Accelerated Hot-Carrier Cooling in MAPbI Perovskite by Pressure-Induced Lattice Compression. The Journal of Physical Chemistry Letters. 4118-4124. PMID 33891428 DOI: 10.1021/acs.jpclett.1c00676   
2021 Mališ M, Luber S. ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems. Journal of Chemical Theory and Computation. 17: 1653-1661. PMID 33630605 DOI: 10.1021/acs.jctc.0c01200   
2021 Leroux C, Guillaume C, Labbé C, Portier X, Pelloquin D. Identification of (Tb,Eu)(SiO)O Oxy-Apatite Structures as Nanometric Inclusions in Annealed (Eu,Tb)-Doped ZnO/Si Junctions: Combined Electron Diffraction and Chemical Contrast Imaging Studies. Inorganic Chemistry. PMID 33705658 DOI: 10.1021/acs.inorgchem.0c03361   
2021 Katiyar A, Thompson WH. Temperature Dependence of Peptide Conformational Equilibria from Simulations at a Single Temperature. The Journal of Physical Chemistry. A. PMID 33720712 DOI: 10.1021/acs.jpca.1c00150   
2021 Zhang C, Sibert EL, Gruebele M. A phase diagram for energy flow-limited reactivity. The Journal of Chemical Physics. 154: 104301. PMID 33722023 DOI: 10.1063/5.0043665