Aurora E. Clark, Ph.D. - Related publications

Chemistry Washington State University, Pullman, WA, United States 
 2003 Indiana University, Bloomington, Bloomington, IN, United States 
Quantum Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Heller J, Pascher TF, Muß D, van der Linde C, Beyer MK, Ončák M. Photochemistry and UV/vis spectroscopy of hydrated vanadium cations, V(HO), = 1-41, a model system for photochemical hydrogen evolution. Physical Chemistry Chemical Physics : Pccp. PMID 34396372 DOI: 10.1039/d1cp02382a   
2021 Khan IM, Islam M, Shakya S, Alam N, Imtiaz S, Islam MR. Synthesis, spectroscopic characterization, antimicrobial activity, molecular docking and DFT studies of proton transfer (H-bonded) complex of 8-aminoquinoline (donor) with chloranilic acid (acceptor). Journal of Biomolecular Structure & Dynamics. 1-15. PMID 34473009 DOI: 10.1080/07391102.2021.1969280   
2021 Pooventhiran T, Marondedze EF, Govender PP, Bhattacharyya U, Rao DJ, Aazam ES, Kuthanapillil JM, E TJ, Thomas R. Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics. Journal of Molecular Modeling. 27: 276. PMID 34480634 DOI: 10.1007/s00894-021-04885-z   
2021 Weng G, Vlček V. Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory. The Journal of Chemical Physics. 155: 054104. PMID 34364336 DOI: 10.1063/5.0058410   
2021 Tsigoias S, Papanikolaou M, Kabanos T, Kalampounias AG. Structure and dynamics of aqueous Norspermidine solutions: An in-situ ultrasonic relaxation spectroscopic study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34544061 DOI: 10.1088/1361-648X/ac2863   
2021 Barragán A, Robles R, Lorente N, Vitali L. Power discontinuity and shift of the energy onset of a molecular de-bromination reaction induced by hot-electron tunneling. Nanoscale. PMID 34494638 DOI: 10.1039/d1nr04229g   
2021 Reinholdt P, Vidal ML, Kongsted J, Iannuzzi M, Coriani S, Odelius M. Nitrogen -Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods. The Journal of Physical Chemistry Letters. 8865-8871. PMID 34498464 DOI: 10.1021/acs.jpclett.1c02031   
2021 Adam S, Wiebeler C, Schapiro I. Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2. Journal of Chemical Theory and Computation. PMID 34255519 DOI: 10.1021/acs.jctc.1c00160   
2021 König G, Ries B, Hünenberger PH, Riniker S. Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of Chemical Theory and Computation. PMID 34476947 DOI: 10.1021/acs.jctc.1c00418   
2021 Zhang WJ, Demireva M, Kim J, de Jong WA, Armentrout PB. Reactions of U with H, D, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory. The Journal of Physical Chemistry. A. PMID 34473518 DOI: 10.1021/acs.jpca.1c05409   
2021 Sarala S, Geetha SK, Muthu S, Irfan A. Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives. Journal of Molecular Modeling. 27: 266. PMID 34453612 DOI: 10.1007/s00894-021-04877-z   
2021 Dong X, Ding C, Zhang Q, Chen M, Zhao L, Zhou M, Frenking G. Covalent Bonding Between Be and CO in BeOCO with a Surprisingly High Antisymmetric OCO Stretching Vibration. Journal of the American Chemical Society. PMID 34449204 DOI: 10.1021/jacs.1c06407   
2021 Hess P. Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table. Nanoscale Horizons. PMID 34494064 DOI: 10.1039/d1nh00113b   
2021 Garcia-Ratés M, Becker U, Neese F. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of Computational Chemistry. PMID 34347890 DOI: 10.1002/jcc.26726   
2021 Fatima S, Varras PC, Atia-Tul-Wahab, Choudhary MI, Siskos MG, Gerothanassis IP. On the molecular basis of HO/DMSO eutectic mixtures by using phenol compounds as molecular sensors: a combined NMR and DFT study. Physical Chemistry Chemical Physics : Pccp. 23: 15645-15658. PMID 34268541 DOI: 10.1039/d0cp05861k   
2021 Enudi OC, Louis H, Edim MM, Agwupuye JA, Ekpen FO, Bisong EA, Utsu PM. Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study. Heliyon. 7: e07531. PMID 34296019 DOI: 10.1016/j.heliyon.2021.e07531   
2021 Merinov BV, Morozov SI. Proton transport mechanism and pathways in the superprotonic phase of MH(AO) solid acids from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 34342312 DOI: 10.1039/d1cp00757b   
2021 Zhanserkeev AA, Talbot JJ, Steele RP. Adiabatic Molecular Orbital Tracking in Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 4675-4685. PMID 34323487 DOI: 10.1021/acs.jctc.1c00553   
2021 Christopher IL, Michalchuk AAL, Pulham CR, Morrison CA. Towards Computational Screening for New Energetic Molecules: Calculation of Heat of Formation and Determination of Bond Strengths by Local Mode Analysis. Frontiers in Chemistry. 9: 726357. PMID 34354982 DOI: 10.3389/fchem.2021.726357   
2021 Mezzina Freitas LP, Feliciano GT. Atomic and Electronic Structure of Pilus from through QM/MM Calculations: Evidence for Hole Transfer in Aromatic Residues. The Journal of Physical Chemistry. B. PMID 34292748 DOI: 10.1021/acs.jpcb.1c01185   
2021 Katsyuba SA, Spicher S, Gerasimova TP, Grimme S. Revisiting conformations of methyl lactate in water and methanol. The Journal of Chemical Physics. 155: 024507. PMID 34266277 DOI: 10.1063/5.0057024   
2021 Sharma B, Tran VA, Pongratz T, Galazzo L, Zhurko I, Bordignon E, Kast SM, Neese F, Marx D. A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of Chemical Theory and Computation. PMID 34516119 DOI: 10.1021/acs.jctc.1c00582   
2021 Kennedy IR, Hodzic M. Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties. Entropy (Basel, Switzerland). 23. PMID 34441196 DOI: 10.3390/e23081056   
2021 Sorour MI, Kistler KA, Marcus AH, Matsika S. Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3. The Journal of Physical Chemistry. A. PMID 34494437 DOI: 10.1021/acs.jpca.1c05556   
2021 Rohman MA, Phanrang PT, Chamlagai D, Mitra S. Deciphering Spectroscopic and Structural Insights into the Photophysical Behavior of 2,2'-Dipyridylamine: An Efficient Environment Sensitive Fluorescence Probe. The Journal of Physical Chemistry. A. 125: 6964-6975. PMID 34372657 DOI: 10.1021/acs.jpca.1c04772   
2021 Gomha SM, Ahmed HA, Shaban M, Abolibda TZ, Alharbi KA, Alalawy HH. New nematogenic conical-shaped supramolecular H-bonded complexes for solar energy investigations. Scientific Reports. 11: 17622. PMID 34475511 DOI: 10.1038/s41598-021-97126-5   
2021 DiRisio RJ, Finney JM, Dzugan LC, Madison LR, McCoy AB. Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of HO and HO. The Journal of Physical Chemistry. A. 125: 7185-7197. PMID 34433268 DOI: 10.1021/acs.jpca.1c05025   
2021 Atsango AO, Tuckerman ME, Markland TE. Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Molecular Dynamics. The Journal of Physical Chemistry Letters. 8749-8756. PMID 34478302 DOI: 10.1021/acs.jpclett.1c02266   
2021 Segalina A, Lebègue S, Rocca D, Piccinin S, Pastore M. Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations. Journal of Chemical Theory and Computation. 17: 5225-5238. PMID 34324810 DOI: 10.1021/acs.jctc.1c00354   
2021 Abyar F, Novak I. Electronic structure analysis of riboflavin: OVGF and EOM-CCSD study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 264: 120268. PMID 34450573 DOI: 10.1016/j.saa.2021.120268   
2021 Gunturu KC, Schulzke C. A computational probe granting insight into intra and inter-stacking interactions in squaraine dye derivatives. Physical Chemistry Chemical Physics : Pccp. PMID 34278409 DOI: 10.1039/d1cp01387d   
2021 Narvaez WA, Schwartz BJ. Simulations of Poorly and Well Equilibrated (CHCN) Cluster Anions: Assigning Experimental Photoelectron Peaks to Surface-Bound Electrons and Solvated Monomer and Dimer Anions. The Journal of Physical Chemistry. A. PMID 34432443 DOI: 10.1021/acs.jpca.1c05855   
2021 Sharma MP, Jaffe RL, Panesi M. Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures. The Journal of Physical Chemistry. A. PMID 34369159 DOI: 10.1021/acs.jpca.1c04619   
2021 Sun WJ, Ji HQ, Li LX, Zhang HY, Wang ZK, He JH, Lu JM. Built-in Electric Field Triggered Interfacial Accumulation Effect for Efficient Nitrate Removal at Ultra-Low Concentration and Electroreduction to Ammonia. Angewandte Chemie (International Ed. in English). PMID 34431192 DOI: 10.1002/anie.202109785   
2021 Pan J, Fang Q, Xia Q, Hu A, Sun F, Zhang W, Yu Y, Zhuang G, Jiang J, Wang J. Dual effect of the coordination field and sulphuric acid on the properties of a single-atom catalyst in the electrosynthesis of HO. Physical Chemistry Chemical Physics : Pccp. PMID 34545864 DOI: 10.1039/d1cp03189a   
2021 Li J, Tian X, Xia C, Duan Y, Sun YN, Liu B, Wu L, Ru C, Zhang ST, Zhao C. Construction of Proton Transport Highways Induced by Polarity-Driving in Proton Exchange Membranes to Enhance the Performance of Fuel Cells. Acs Applied Materials & Interfaces. PMID 34410701 DOI: 10.1021/acsami.1c11715   
2021 Smith BA, Vogiatzis KD. σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements. The Journal of Physical Chemistry. A. PMID 34477393 DOI: 10.1021/acs.jpca.1c05956   
2021 Nikolaev DM, Manathunga M, Orozco-Gonzalez Y, Shtyrov AA, Guerrero Martínez YO, Gozem S, Ryazantsev MN, Coutinho K, Canuto S, Olivucci M. Free Energy Computation for an Isomerizing Chromophore in a Molecular Cavity via the Average Solvent Electrostatic Configuration Model: Applications in Rhodopsin and Rhodopsin-Mimicking Systems. Journal of Chemical Theory and Computation. PMID 34379429 DOI: 10.1021/acs.jctc.1c00221   
2021 Wang F, Sun X, Zan J, Li M, Liu Y, Chen J. Terahertz spectra and weak intermolecular interactions of nucleosides or nucleoside drugs. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 265: 120344. PMID 34481145 DOI: 10.1016/j.saa.2021.120344   
2021 Box CL, Zhang Y, Yin R, Jiang B, Maurer RJ. Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces. Jacs Au. 1: 164-173. PMID 34467282 DOI: 10.1021/jacsau.0c00066   
2021 Young TA, Johnston-Wood T, Deringer VL, Duarte F. A transferable active-learning strategy for reactive molecular force fields. Chemical Science. 12: 10944-10955. PMID 34476072 DOI: 10.1039/d1sc01825f   
2021 Liu S, Liu R, Li H, Yao Z, Shi X, Wang P, Liu B. Cobalt-Nitrogen Compounds at High Pressure. Inorganic Chemistry. PMID 34459583 DOI: 10.1021/acs.inorgchem.1c01304   
2021 Li S, Xiao J. Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives. Molecules (Basel, Switzerland). 26. PMID 34443464 DOI: 10.3390/molecules26164876   
2021 Acharya S, Mondal S, Mukherjee S, Bagchi B. Rate of Insulin Dimer Dissociation: Interplay between Memory Effects and Higher Dimensionality. The Journal of Physical Chemistry. B. PMID 34406771 DOI: 10.1021/acs.jpcb.1c03779   
2021 Oliveira VP, Marcial BL, Machado FBC, Kraka E. Relating Bond Strength and Nature to the Thermodynamic Stability of Hypervalent Togni-Type Iodine Compounds. Chempluschem. 86: 1199-1210. PMID 34437775 DOI: 10.1002/cplu.202100285   
2021 Abyaz B, Mahdavifar Z, Schreckenbach G, Gao Y. Prediction of beryllium clusters (Be; = 3-25) from first principles. Physical Chemistry Chemical Physics : Pccp. 23: 19716-19728. PMID 34524334 DOI: 10.1039/d1cp02513a   
2021 Łukasik N, Hemine K, Anusiewicz I, Skurski P, Paluszkiewicz E. Photoresponsive Amide-Based Derivatives of Azobenzene-4,4'-Dicarboxylic Acid-Experimental and Theoretical Studies. Materials (Basel, Switzerland). 14. PMID 34300906 DOI: 10.3390/ma14143995   
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Bickelhaupt FM, P Freitas M, Fonseca Guerra C. Dipolar repulsion in α-halocarbonyl compounds revisited. Physical Chemistry Chemical Physics : Pccp. PMID 34528039 DOI: 10.1039/d1cp02502c   
2021 Zhang D, Cao Y, Zhang P, Liang J, Xue K, Xia Y, Qi Z. Investigation of the thermal decomposition mechanism of glycerol: the combination of a theoretical study based on the Minnesota functional and experimental support. Physical Chemistry Chemical Physics : Pccp. PMID 34498629 DOI: 10.1039/d1cp01526e   
2021 Zou Y, Houk KN. Mechanisms and Dynamics of Synthetic and Biosynthetic Formation of Delitschiapyrones: Solvent Control of Ambimodal Periselectivity. Journal of the American Chemical Society. PMID 34297552 DOI: 10.1021/jacs.1c05293