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Roy McWeeny - Related publications

University of Pisa, Pisa, Toscana, Italy 
Theoretical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Khan SN, Miliordos E. Electronic Structure of RhO, Its Ammoniated Complexes (NH)RhO, and Mechanistic Exploration of CH Activation by Them. Inorganic Chemistry. PMID 34637614 DOI: 10.1021/acs.inorgchem.1c01447   
2021 Ratcliff LE, Genovese L, Park H, Littlewood PB, Lopez-Bezanilla A. Exploring Metastable States in UOusing Hybrid Functionals and Dynamical Mean Field Theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34818628 DOI: 10.1088/1361-648X/ac3cf1   
2021 Menéndez Crespo D, Wagner FR, Francisco E, Martín Pendás Á, Grin Y, Kohout M. Interacting Quantum Atoms Method for Crystalline Solids. The Journal of Physical Chemistry. A. 125: 9011-9025. PMID 34596415 DOI: 10.1021/acs.jpca.1c06574   
2021 Kumar A, DeGregorio N, Iyengar SS. Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions. Journal of Chemical Theory and Computation. PMID 34623129 DOI: 10.1021/acs.jctc.1c00065   
2021 Lu J, Lu QH, Li XJ. Quantum chemistry calculations of the growth patterns, simulated photoelectron spectra, and electronic properties of LaASi (A = Sc, Y, La; ≤ 10) compounds and their anions. Physical Chemistry Chemical Physics : Pccp. PMID 34755155 DOI: 10.1039/d1cp03767f   
2021 Toda MJ, Lodowski P, Mamun AA, Kozlowski PM. Electronic and photolytic properties of hydridocobalamin. Journal of Photochemistry and Photobiology. B, Biology. 224: 112295. PMID 34548209 DOI: 10.1016/j.jphotobiol.2021.112295   
2021 Lewis AM, Grisafi A, Ceriotti M, Rossi M. Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation. 17: 7203-7214. PMID 34669406 DOI: 10.1021/acs.jctc.1c00576   
2021 Pomogaev V, Lee S, Shaik S, Filatov M, Choi CH. Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology. The Journal of Physical Chemistry Letters. 9963-9972. PMID 34617764 DOI: 10.1021/acs.jpclett.1c02494   
2021 Altun A, Ghosh S, Riplinger C, Neese F, Bistoni G. Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The Journal of Physical Chemistry. A. PMID 34730360 DOI: 10.1021/acs.jpca.1c09106   
2021 Piotrowski MJ, Orenha RP, Parreira RLT, Guedes-Sobrinho D. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters. Journal of Computational Chemistry. PMID 34751955 DOI: 10.1002/jcc.26784   
2021 Thor W, Zhang Y, Wong KL, Tanner PA. Orbital transitions: insight into energy transfer through an antenna for an organo-lanthanide complex. Chemical Communications (Cambridge, England). PMID 34585177 DOI: 10.1039/d1cc05246b   
2021 Fan QC, Jian J, Fan ZX, Fu J, Li HD, Ma J, Xie F. A method for predicting the molar heat capacities of HBr and HCl gases based on the full set of molecular rovibrational energies. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 267: 120564. PMID 34749112 DOI: 10.1016/j.saa.2021.120564   
2021 Chen Z, Song J, Chen X, Zhou C, Wu W. -Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Accounts of Chemical Research. PMID 34615356 DOI: 10.1021/acs.accounts.1c00421   
2021 Liang Z, Yan L, Si J, Gong P, Li X, Liu D, Li J, Hou X. Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage. Materials (Basel, Switzerland). 14. PMID 34772245 DOI: 10.3390/ma14216723   
2021 Ceselin G, Barone V, Tasinato N. Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry. Journal of Chemical Theory and Computation. 17: 7290-7311. PMID 34666488 DOI: 10.1021/acs.jctc.1c00788   
2021 Tao Z, Yu Q, Roy S, Hammes-Schiffer S. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Accounts of Chemical Research. PMID 34726895 DOI: 10.1021/acs.accounts.1c00516   
2021 Qiu Y, White SR. Hybrid gausslet/Gaussian basis sets. The Journal of Chemical Physics. 155: 184107. PMID 34773955 DOI: 10.1063/5.0068887   
2021 Shvydky A, Maximov AV, Karasiev VV, Haberberger D, Hu SX, Goncharov VN. Ionization state and dielectric constant in cold rarefied hydrocarbon plasmas of inertial confinement fusion. Physical Review. E. 104: 045207. PMID 34781542 DOI: 10.1103/PhysRevE.104.045207   
2021 Molteni E, Mattioli G, Alippi P, Avaldi L, Bolognesi P, Carlini L, Vismarra F, Wu Y, Varillas RB, Nisoli M, Singh M, Valadan M, Altucci C, Richter R, Sangalli D. A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in the gas phase. Physical Chemistry Chemical Physics : Pccp. PMID 34816853 DOI: 10.1039/d1cp04050b   
2021 Huang X, Domcke W. Ab Initio Nonadiabatic Surface-Hopping Trajectory Simulations of Photocatalytic Water Oxidation and Hydrogen Evolution with the Heptazine Chromophore. The Journal of Physical Chemistry. A. PMID 34748705 DOI: 10.1021/acs.jpca.1c08291   
2021 Genç F, Kandemirli SG, Kandemirli F. Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopamidol. Acta Chimica Slovenica. 68: 320-331. PMID 34738120   
2021 Alkorta I, Elguero J, Del Bene JE. Perturbing the O-HO Hydrogen Bond in 1-oxo-3-hydroxy-2-propene. Molecules (Basel, Switzerland). 26. PMID 34064185 DOI: 10.3390/molecules26113086   
2021 Schnabel J, Cheng L, Köhn A. Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb. The Journal of Chemical Physics. 155: 124101. PMID 34598557 DOI: 10.1063/5.0062098   
2021 Laamiri K, Garcia GA, Nahon L, Ben Houria A, Feifel R, Hochlaf M. Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment. Physical Chemistry Chemical Physics : Pccp. PMID 34676858 DOI: 10.1039/d1cp03729c   
2021 Jeong W, Gaggioli CA, Gagliardi L. Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. PMID 34787422 DOI: 10.1021/acs.jctc.1c00769   
2021 Kumar P, Escudero D. Computational Protocol to Calculate the Phosphorescence Energy of Pt(II) Complexes: Is the Lowest Triplet Excited State Always Involved in Emission? A Comprehensive Benchmark Study. Inorganic Chemistry. PMID 34702026 DOI: 10.1021/acs.inorgchem.1c02562   
2021 Motta LC, Autschbach J. Theoretical Prediction and Interpretation of Np Mössbauer Isomer Shifts. Journal of Chemical Theory and Computation. 17: 6166-6179. PMID 34550695 DOI: 10.1021/acs.jctc.1c00687   
2021 Varga Z, Truhlar DG. Potential energy surface for high-energy N + N collisions. Physical Chemistry Chemical Physics : Pccp. PMID 34787127 DOI: 10.1039/d1cp04373k   
2021 Pei G, Shu CC, Li M, Sun ZM, Yang T. Electronic structures and properties of dianionic pentacarbonyls [TM(CO)] (TM = Cr, Mo, W). Physical Chemistry Chemical Physics : Pccp. 23: 18640-18646. PMID 34612401 DOI: 10.1039/d1cp01592c   
2021 Warburton RE, Mayer JM, Hammes-Schiffer S. Proton-Coupled Defects Impact O-H Bond Dissociation Free Energies on Metal Oxide Surfaces. The Journal of Physical Chemistry Letters. 12: 9761-9767. PMID 34595925 DOI: 10.1021/acs.jpclett.1c02837   
2021 Pirlot P, Kalugina YN, Ramachandran R, Raffy G, Dagdigian PJ, Lique F. Collisional excitation of NH by H: Potential energy surface and scattering calculations. The Journal of Chemical Physics. 155: 134303. PMID 34624970 DOI: 10.1063/5.0066161   
2021 Jiang T, Ren J, Shuai Z. Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems. The Journal of Physical Chemistry Letters. 12: 9344-9352. PMID 34549961 DOI: 10.1021/acs.jpclett.1c02688   
2021 Brager DM, Nicholas AD, Schofield MH, Cahill CL. Pb-Oxo Interactions in Uranyl Hybrid Materials: A Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties. Inorganic Chemistry. PMID 34727497 DOI: 10.1021/acs.inorgchem.1c02518   
2021 Duong LV, Si NT, Hung NP, Nguyen MT. The binary boron lithium clusters BLi with = 1-14: in search for hydrogen storage materials. Physical Chemistry Chemical Physics : Pccp. PMID 34723314 DOI: 10.1039/d1cp03682c   
2021 Liang X, Fang H. Fine-tuning directionality of ESIPT behavior of the asymmetric two proton acceptor system via atomic electronegativity. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 266: 120406. PMID 34600322 DOI: 10.1016/j.saa.2021.120406   
2021 Liu X, Li Y, Yang Q, Cai H, Wang L, Zhao X. Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group. Journal of Molecular Modeling. 27: 350. PMID 34757484 DOI: 10.1007/s00894-021-04977-w   
2021 Seeger ZL, Izgorodina EI. A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids. Journal of Computational Chemistry. PMID 34687062 DOI: 10.1002/jcc.26776   
2021 Hisama K, Orimoto Y, Pomogaeva A, Nakatani K, Aoki Y. Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules. The Journal of Chemical Physics. 155: 044110. PMID 34340364 DOI: 10.1063/5.0050096   
2021 Orenha RP, Peixoto LB, Caramori GF, Piotrowski MJ, de Araújo Batista KE, Contreras-Garcia J, Cardenas C, Morgon NH, Mendizabal F, Parreira RLT. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics : Pccp. 23: 22768-22778. PMID 34608898 DOI: 10.1039/d1cp02514g   
2021 Ciborowski SM, Mitra A, Harris RM, Liu G, Sharma P, Khetrapal N, Blankenhorn M, Gagliardi L, Bowen KH. Metal-Metal Bonding in Actinide Dimers: U and U. Journal of the American Chemical Society. PMID 34609860 DOI: 10.1021/jacs.1c06417   
2021 Barone V, Li X, Spada L, Alessandrini S, Zheng Y, Lengsfeld KG, Grabow JU, Feng G, Puzzarini C. Stacked but not Stuck: Unveiling the Role of π → π* Interactions with the Help of the Benzofuran-Formaldehyde Complex. Angewandte Chemie (International Ed. in English). PMID 34697878 DOI: 10.1002/anie.202113737   
2021 Petelski AN, Pamies SC, Sosa GL. How procyanidin C1 sticks to collagen: The role of proline rings. Biophysical Chemistry. 276: 106627. PMID 34089979 DOI: 10.1016/j.bpc.2021.106627   
2021 Wang J, Fang WH, Qu LB, Shen L, Maseras F, Chen X. An Expanded SET Model Associated with the Functional Hindrance Dominates the Amide-Directed Distal sp C-H Functionalization. Journal of the American Chemical Society. PMID 34761900 DOI: 10.1021/jacs.1c07983   
2021 Yan J, Wilson RW, Buck JT, Grills DC, Reinheimer EW, Mani T. IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions. Chemical Science. 12: 12107-12117. PMID 34667576 DOI: 10.1039/d1sc03455c   
2021 Chattaraj S, Bhattacharyya A, Sadhu B. Role of O Substitution in Expanded Porphyrins on Uranyl Complexation: Orbital- and Density-Based Analyses. Inorganic Chemistry. PMID 34586785 DOI: 10.1021/acs.inorgchem.1c01981   
2021 Jouybari MY, Green JA, Improta R, Santoro F. The Ultrafast Quantum Dynamics of Photoexcited Adenine-Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model. The Journal of Physical Chemistry. A. PMID 34609880 DOI: 10.1021/acs.jpca.1c08132   
2021 Ren M, Zhang L, Jiao Y, Chen Z, Wu W. Extended Mulliken-Hush Method with Applications to the Theoretical Study of Electron Transfer. Journal of Chemical Theory and Computation. PMID 34605634 DOI: 10.1021/acs.jctc.1c00603   
2021 Saunders LK, Pallipurath AR, Gutmann MJ, Nowell H, Zhang N, Allan DR. A quantum crystallographic approach to short hydrogen bonds. Crystengcomm. 23: 6180-6190. PMID 34588923 DOI: 10.1039/d1ce00355k   
2021 Lozano AI, Costa F, Ren X, Dorn A, Álvarez L, Blanco F, Limão-Vieira P, García G. Double and Triple Differential Cross Sections for Single Ionization of Benzene by Electron Impact. International Journal of Molecular Sciences. 22. PMID 33925653 DOI: 10.3390/ijms22094601   
2021 Varaksina EA, Kiskin MA, Lyssenko KA, Puntus LN, Korshunov VM, Silva GS, Freire RO, Taydakov IV. Tuning the luminescence efficiency by perfluorination of side chains in Eu complexes with β-diketones of the thiophene series. Physical Chemistry Chemical Physics : Pccp. PMID 34755733 DOI: 10.1039/d1cp02951g