Filippo Lipparini, Ph.D. - Related publications

2017- Theoretical Chemistry Università di Pisa 
Theoretical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Carrillo-Bohórquez O, Valdés Á, Prosmiti R. Encapsulation of a Water Molecule inside C Fullerene: The Impact of Confinement on Quantum Features. Journal of Chemical Theory and Computation. PMID 34420292 DOI: 10.1021/acs.jctc.1c00662   
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 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 Barros EP, Ries B, Böselt L, Champion C, Riniker S. Recent developments in multiscale free energy simulations. Current Opinion in Structural Biology. 72: 55-62. PMID 34534706 DOI: 10.1016/   
2021 David G, Irons TJP, Fouda AEA, Furness JW, Teale AM. Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: a Comparison between Energy- and Variance-Based Approaches. Journal of Chemical Theory and Computation. 17: 5492-5508. PMID 34517708 DOI: 10.1021/acs.jctc.1c00236   
2021 Rizzi A, Carloni P, Parrinello M. Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials. The Journal of Physical Chemistry Letters. 9449-9454. PMID 34555284 DOI: 10.1021/acs.jpclett.1c02135   
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 Dunnett AJ, Gowland D, Isborn CM, Chin AW, Zuehlsdorff TJ. Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue. The Journal of Chemical Physics. 155: 144112. PMID 34654312 DOI: 10.1063/5.0062950   
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 Chen Z, Yang J. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization. The Journal of Chemical Physics. 155: 104111. PMID 34525813 DOI: 10.1063/5.0056773   
2021 Chakravarty C, Aksu H, Maiti B, Dunietz BD. Electronic Spectra of C Films Using Screened Range Separated Hybrid Functionals. The Journal of Physical Chemistry. A. PMID 34448570 DOI: 10.1021/acs.jpca.1c04908   
2021 Maity S, Sarngadharan P, Daskalakis V, Kleinekathöfer U. Time-dependent atomistic simulations of the CP29 light-harvesting complex. The Journal of Chemical Physics. 155: 055103. PMID 34364345 DOI: 10.1063/5.0053259   
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 Inakollu VSS, Yu H. Comparative studies of IR spectra of deprotonated serine with classical and thermostated ring polymer molecular dynamics simulations. Structural Dynamics (Melville, N.Y.). 8: 054101. PMID 34549074 DOI: 10.1063/4.0000124   
2021 Simons J. Analysis of Stabilization and Extrapolation Methods for Determining Energies and Lifetimes of Metastable Electronic States. The Journal of Physical Chemistry. A. PMID 34428376 DOI: 10.1021/acs.jpca.1c03920   
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 Kunze L, Hansen A, Grimme S, Mewes JM. PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet-Triplet Gaps with Chemical Accuracy from Open-Shell Kohn-Sham Reaction-Field Calculations. The Journal of Physical Chemistry Letters. 12: 8470-8480. PMID 34449230 DOI: 10.1021/acs.jpclett.1c02299   
2021 Zhang D, Truhlar DG. Decomposition of the Electronic Energy in Terms of Density, Density Coherence, and the Connected Part of the Two-Body Reduced Density Matrix. Journal of Chemical Theory and Computation. PMID 34464113 DOI: 10.1021/acs.jctc.1c00679   
2021 Patanen M, Abid AR, Pratt ST, Kivimäki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP. Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. The Journal of Chemical Physics. 155: 054304. PMID 34364329 DOI: 10.1063/5.0058983   
2021 Sršeň Š, Slavíček P. Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy. Journal of Chemical Theory and Computation. PMID 34542278 DOI: 10.1021/acs.jctc.1c00749   
2021 Westermayr J, Maurer RJ. Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical Science. 12: 10755-10764. PMID 34447563 DOI: 10.1039/d1sc01542g   
2021 Carter-Fenk K, Lao KU, Herbert JM. Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory. Accounts of Chemical Research. PMID 34550669 DOI: 10.1021/acs.accounts.1c00387   
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 Lacombe L, Maitra NT. Minimizing the Time-Dependent Density Functional Error in Ehrenfest Dynamics. The Journal of Physical Chemistry Letters. 8554-8559. PMID 34464148 DOI: 10.1021/acs.jpclett.1c02020   
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 Hasyim MR, Mandadapu KK. A theory of localized excitations in supercooled liquids. The Journal of Chemical Physics. 155: 044504. PMID 34340382 DOI: 10.1063/5.0056303   
2021 González D, Macaya L, Vöhringer-Martinez E. Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. Journal of Chemical Information and Modeling. PMID 34464129 DOI: 10.1021/acs.jcim.1c00655   
2021 Cui X, Yan Y, Wei J. Role of Pigment-Protein Coupling in the Energy Transport Dynamics in the Fenna-Matthews-Olson Complex. The Journal of Physical Chemistry. B. PMID 34669415 DOI: 10.1021/acs.jpcb.1c06844   
2021 Matyushov DV. Ewald sum corrections in simulations of ion and dipole solvation and electron transfer. The Journal of Chemical Physics. 155: 114110. PMID 34551535 DOI: 10.1063/5.0061644   
2021 Li H, Wang X, Yuan K, Lv L, Li Z. Insights from QM/MM-ONIOM calculations: the TADF phenomenon of phenanthro[9,10-]imidazole-anthraquinone in the solid state. Physical Chemistry Chemical Physics : Pccp. PMID 34474457 DOI: 10.1039/d1cp00578b   
2021 Freixas VM, Wilhelm P, Nelson T, Hinderer F, Höger S, Tretiak S, Lupton JM, Fernandez-Alberti S. Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw. The Journal of Physical Chemistry. A. PMID 34542292 DOI: 10.1021/acs.jpca.1c06332   
2021 Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291   
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 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 Williams AE, Hammer NI, Tschumper GS. Relative energetics of CHCHO, CHCHOH, and CHCHOH radical products from ethanol dehydrogenation. The Journal of Chemical Physics. 155: 114306. PMID 34551536 DOI: 10.1063/5.0062809   
2021 Wang H, Guan Q, Wang X. Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer. Journal of Molecular Modeling. 27: 289. PMID 34536143 DOI: 10.1007/s00894-021-04900-3   
2021 Li C, Voth GA. Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface. Journal of Chemical Theory and Computation. PMID 34468142 DOI: 10.1021/acs.jctc.1c00609   
2021 Bhattacharya D, Shamasundar KR, Emmanouilidou A. Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes. The Journal of Physical Chemistry. A. PMID 34477371 DOI: 10.1021/acs.jpca.1c04613   
2021 Pham NNT, Han SH, Park JS, Lee SG. Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: -BSE Approaches. Nanomaterials (Basel, Switzerland). 11. PMID 34578610 DOI: 10.3390/nano11092293   
2021 Förster A, Visscher L. Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules. Frontiers in Chemistry. 9: 736591. PMID 34540804 DOI: 10.3389/fchem.2021.736591   
2021 Helmich-Paris B, de Souza B, Neese F, Izsák R. An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics. 155: 104109. PMID 34525816 DOI: 10.1063/5.0058766   
2021 Dann R, Elbaz G, Berkheim J, Muhafra A, Nitecki O, Wilczynski D, Moiseyev N. Variational Solutions for Resonances by a Finite-Difference Grid Method. Molecules (Basel, Switzerland). 26. PMID 34500682 DOI: 10.3390/molecules26175248   
2021 Yousefi R, Lynch GC, Galbraith M, Pettitt BM. Contributions of higher-order proximal distribution functions to solvent structure around proteins. The Journal of Chemical Physics. 155: 104110. PMID 34525817 DOI: 10.1063/5.0062580   
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 Persinger TD, Han J, Heaven MC. Electronic Spectroscopy and Photoionization of LiBe. The Journal of Physical Chemistry. A. PMID 34520195 DOI: 10.1021/acs.jpca.1c07014   
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 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 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 Qin X, Vegge T, Hansen HA. CO activation at Au(110)-water interfaces: An ab initio molecular dynamics study. The Journal of Chemical Physics. 155: 134703. PMID 34624986 DOI: 10.1063/5.0066196   
2021 Sun G, Wang XH, Li J, Yang BT, Gao Y, Geng Y. Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization. Scientific Reports. 11: 17686. PMID 34480055 DOI: 10.1038/s41598-021-97229-z