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 Rajamalli P, Rizzi F, Li W, Jinks M, Kumar Gupta A, Laidlaw B, Samuel I, Penfold T, Goldup S, Zysman-Colman E. Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter. Angewandte Chemie (International Ed. in English). PMID 33666324 DOI: 10.1002/anie.202101870   
2021 Zhang X, Vázquez SA, Harvey JN. Vibrational Energy Relaxation of Deuterium Fluoride in -Dichloromethane: Insights from Different Potentials. Journal of Chemical Theory and Computation. PMID 33550803 DOI: 10.1021/acs.jctc.0c01059   
2021 Mao Y, Loipersberger M, Horn PR, Das A, Demerdash O, Levine DS, Veccham SP, Head-Gordon T, Head-Gordon M. From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. Annual Review of Physical Chemistry. PMID 33636998 DOI: 10.1146/annurev-physchem-090419-115149   
2021 Wang RP, Yang B, Fu Q, Zhang Y, Zhu R, Dong XR, Zhang Y, Wang B, Yang JL, Luo Y, Dong ZC, Hou JG. Raman Detection of Bond Breaking and Making of a Chemisorbed Up-Standing Single Molecule at Single-Bond Level. The Journal of Physical Chemistry Letters. 1961-1968. PMID 33591760 DOI: 10.1021/acs.jpclett.1c00074   
2021 Kim JG, Choi EH, Lee Y, Ihee H. Femtosecond X-ray Liquidography Visualizes Wavepacket Trajectories in Multidimensional Nuclear Coordinates for a Bimolecular Reaction. Accounts of Chemical Research. PMID 33733724 DOI: 10.1021/acs.accounts.0c00812   
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 Milovanović B, Novak J, Etinski M, Domcke W, Došlić N. Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil-water clusters. Physical Chemistry Chemical Physics : Pccp. 23: 2594-2604. PMID 33475644 DOI: 10.1039/d0cp05618a   
2021 Zheng D, Yuan Y, Wang F. Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching. The Journal of Chemical Physics. 154: 104113. PMID 33722038 DOI: 10.1063/5.0044712   
2021 Munárriz J, Gallegos M, Contreras-García J, Martín Pendás Á. Energetics of Electron Pairs in Electrophilic Aromatic Substitutions. Molecules (Basel, Switzerland). 26. PMID 33478091 DOI: 10.3390/molecules26020513   
2021 Leng C, You S, Si Y, Qin HM, Liu J, Huang WQ, Li K. Unraveling the Mechanism of Near-Infrared Thermally Activated Delayed Fluorescence of TPA-Based Molecules: Effect of Hydrogen Bond Steric Hindrance. The Journal of Physical Chemistry. A. PMID 33822612 DOI: 10.1021/acs.jpca.1c00739   
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   
2021 Lo R, Manna D, Hobza P. Cyclo[]carbons Form Strong N → C Dative/Covalent Bonds with Piperidine. The Journal of Physical Chemistry. A. PMID 33823590 DOI: 10.1021/acs.jpca.1c01161   
2021 Moritsugu K, Yamamoto N, Yonezawa Y, Tate SI, Fujisaki H. Path Ensembles for Pin1-Catalyzed Cis-Trans Isomerization of a Substrate Calculated by Weighted Ensemble Simulations. Journal of Chemical Theory and Computation. PMID 33769826 DOI: 10.1021/acs.jctc.0c01280   
2021 Cui Y, Li F, Zhang X. Controlling fluorescence resonance energy transfer of donor-acceptor dyes by Diels-Alder dynamic covalent bonds. Chemical Communications (Cambridge, England). PMID 33651060 DOI: 10.1039/d1cc00165e   
2021 Piskulich ZA, Laage D, Thompson WH. On the role of hydrogen-bond exchanges in the spectral diffusion of water. The Journal of Chemical Physics. 154: 064501. PMID 33588543 DOI: 10.1063/5.0041270   
2021 Li Z, Wang Y, Baryshnikov G, Shen S, Zhang M, Zou Q, Ågren H, Zhu L. Lighting up solid states using a rubber. Nature Communications. 12: 908. PMID 33568677 DOI: 10.1038/s41467-021-21253-w   
2021 Goletto L, Giovannini T, Folkestad SD, Koch H. Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions. Physical Chemistry Chemical Physics : Pccp. 23: 4413-4425. PMID 33594397 DOI: 10.1039/d0cp06359b   
2021 Jiang S, Su M, Yang S, Wang C, Huang QR, Li G, Xie H, Yang J, Wu G, Zhang W, Zhang Z, Kuo JL, Liu ZF, Zhang DH, Yang X, et al. Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond. The Journal of Physical Chemistry Letters. 2259-2265. PMID 33636082 DOI: 10.1021/acs.jpclett.1c00168   
2021 Hunnisett LM, Kelly PF, Bleay S, Plasser F, King R, McMurchie B, Goddard P. Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents. The Journal of Chemical Physics. 154: 124313. PMID 33810701 DOI: 10.1063/5.0040555   
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 Arrué L, Pino-Rios R. Boron-noble gas covalent bonds in borenium and boronium compounds. Physical Chemistry Chemical Physics : Pccp. 23: 6896-6902. PMID 33729248 DOI: 10.1039/d0cp05177b   
2021 Zhao G, Shi W, Yang Y, Ding Y, Li Y. Substituent Effects on Excited-State Intramolecular Proton Transfer Reaction of 2-Aryloxazoline Derivatives. The Journal of Physical Chemistry. A. PMID 33780249 DOI: 10.1021/acs.jpca.0c10799   
2021 Duan YC, Pan QQ, Zhao ZW, Gao Y, Wu Y, Zhao L, Geng Y, Zhang M, Su ZM. Theoretical Simulations of Thermochromic and Aggregation-induced Emission Behaviors of a Series of Red-light Anthracene-o-carborane Derivatives. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33786898 DOI: 10.1002/chem.202100235   
2021 Haakansson CT, Corkish TR, Watson PD, Robinson HT, Tsui T, McKinley AJ, Wild DA. Spectroscopic Investigation of Chalcogen Bonding: Halide - Carbon Disulfide Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33704887 DOI: 10.1002/cphc.202100148   
2021 Nhon L, Wilkins R, Reynolds JR, Tomlinson A. Guiding synthetic targets of anodically coloring electrochromes through density functional theory. The Journal of Chemical Physics. 154: 054110. PMID 33557540 DOI: 10.1063/5.0039511   
2021 Wang X, Yan J, Zhang H, Xu Z, Zhang JZH. An electrostatic energy-based charge model for molecular dynamics simulation. The Journal of Chemical Physics. 154: 134107. PMID 33832260 DOI: 10.1063/5.0043707   
2021 Vos E, Corral I, Montero-Campillo MM, Mó O, Elguero J, Alkorta I, Yáñez M. Spontaneous bond dissociation cascades induced by Be clusters ( = 2,4). Physical Chemistry Chemical Physics : Pccp. PMID 33720220 DOI: 10.1039/d0cp06009g   
2021 Lin J, Peng D, Wang Q, Li J, Zhu H, Wang X. Stable nitrogen-rich scandium nitrides and their bonding features under ambient conditions. Physical Chemistry Chemical Physics : Pccp. PMID 33725057 DOI: 10.1039/d0cp05402j   
2021 Nguyen KT, Hiep Vuong V, Nguyen TN, Nguyen TT, Yamamoto T, Hoang NN. Unusual hydrogen implanted gold with lattice contraction at increased hydrogen content. Nature Communications. 12: 1560. PMID 33692353 DOI: 10.1038/s41467-021-21842-9   
2021 Xu J, Fan S, Xu L, Maruyama A, Fujitsuka M, Kawai K. Control of Triplet Blinking Using Cyclooctatetraene to Access the Dynamics of Biomolecules at the Single-Molecule Level. Angewandte Chemie (International Ed. in English). PMID 33783937 DOI: 10.1002/anie.202101606   
2021 Kloditz R, Radoske T, Schmidt M, Heine T, Stumpf T, Patzschke M. Comprehensive Bonding Analysis of Tetravalent f-Element Complexes of the Type [M(salen)]. Inorganic Chemistry. PMID 33534575 DOI: 10.1021/acs.inorgchem.0c03424   
2021 Lively K, Albareda G, Sato SA, Kelly A, Rubio A. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces. The Journal of Physical Chemistry Letters. 3074-3081. PMID 33750137 DOI: 10.1021/acs.jpclett.1c00073   
2021 Inscoe B, Rathnayake H, Mo Y. Role of Charge Transfer in Halogen Bonding. The Journal of Physical Chemistry. A. PMID 33797922 DOI: 10.1021/acs.jpca.1c01412   
2021 Fujii K, Nakano H, Sato H, Kimura Y. Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products. Physical Chemistry Chemical Physics : Pccp. PMID 33616585 DOI: 10.1039/d0cp06588a   
2021 Taumoefolau GH, Best RB. Estimating transition path times and shapes from single-molecule photon trajectories: A simulation analysis. The Journal of Chemical Physics. 154: 115101. PMID 33752373 DOI: 10.1063/5.0040949   
2021 Otte F, Kleinheider J, Hiller W, Wang R, Englert U, Strohmann C. Weak yet Decisive: Molecular Halogen Bond and Competing Weak Interactions of Iodobenzene and Quinuclidine. Journal of the American Chemical Society. PMID 33687197 DOI: 10.1021/jacs.1c00239   
2021 Lo R, Lamanec M, Wang W, Manna D, Bakandritsos A, Dračínský M, Zbořil R, Nachtigallová D, Hobza P. Structure-directed formation of the dative/covalent bonds in complexes with Cpiperidine. Physical Chemistry Chemical Physics : Pccp. PMID 33589890 DOI: 10.1039/d0cp06280d   
2021 de Azevedo Santos L, van der Lubbe SCC, Hamlin TA, Ramalho TC, Matthias Bickelhaupt F. A Quantitative Molecular Orbital Perspective of the Chalcogen Bond. Chemistryopen. PMID 33594829 DOI: 10.1002/open.202000323   
2021 Molina-Viedma Á, López-Alba E, Felipe-Sesé L, Díaz F. Full-Field Operational Modal Analysis of an Aircraft Composite Panel from the Dynamic Response in Multi-Impact Test. Sensors (Basel, Switzerland). 21. PMID 33668832 DOI: 10.3390/s21051602   
2021 Gorka M, Gruszecki E, Charles P, Kalendra V, Lakshmi KV, Golbeck JH. Two-dimensional HYSCORE spectroscopy reveals a histidine imidazole as the axial ligand to Chl in the M688H genetic variant of photosystem I. Biochimica Et Biophysica Acta. Bioenergetics. 148424. PMID 33785317 DOI: 10.1016/j.bbabio.2021.148424   
2021 Clark JA, Santiso EE. SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. The Journal of Physical Chemistry. B. PMID 33826844 DOI: 10.1021/acs.jpcb.1c00851   
2021 Cheng R, Lu WC, Ho KM, Wang CZ. Localized electronic and vibrational states in amorphous diamond. Physical Chemistry Chemical Physics : Pccp. PMID 33605963 DOI: 10.1039/d0cp06393b   
2021 Herbert JM, Carter-Fenk K. Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond. The Journal of Physical Chemistry. A. 125: 1243-1256. PMID 33502859 DOI: 10.1021/acs.jpca.0c11356   
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 Das R, Pandey DK, Nimma V, P M, Bhardwaj P, Chandravanshi P, Shameem K M M, Singh DK, Kushawaha RK. Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CHOH. Faraday Discussions. PMID 33576353 DOI: 10.1039/d0fd00129e   
2021 Kumar A, Kumar P. Formation of unexpected S-S covalent bonds in HS dimers under confinement. Physical Chemistry Chemical Physics : Pccp. PMID 33666599 DOI: 10.1039/d0cp05807f   
2021 Sarkar U, Chattaraj PK. Reactivity Dynamics. The Journal of Physical Chemistry. A. PMID 33566617 DOI: 10.1021/acs.jpca.0c10788   
2021 Sarkar U, Chattaraj PK. Reactivity Dynamics. The Journal of Physical Chemistry. A. PMID 33566617 DOI: 10.1021/acs.jpca.0c10788   
2021 Mawa I, Panda AN. Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels. The Journal of Physical Chemistry. A. PMID 33818112 DOI: 10.1021/acs.jpca.1c02349   
2021 Bialas D, Kirchner E, Röhr MIS, Würthner F. Perspectives in Dye Chemistry: A Rational Approach toward Functional Materials by Understanding the Aggregate State. Journal of the American Chemical Society. PMID 33719435 DOI: 10.1021/jacs.0c13245