Philippe Millié, Ph.D. - Related publications

CEA Saclay 
Theoretical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
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 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 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 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   
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 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 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 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 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 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 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 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 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 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 Hanson MD, Readnour JA, Hassanali AA, Corcelli SA. Coupled Local-Mode Approach for the Calculation of Vibrational Spectra: Application to Protonated Water Clusters. The Journal of Physical Chemistry Letters. 12: 9226-9232. PMID 34529914 DOI: 10.1021/acs.jpclett.1c02254   
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 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 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 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 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 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 Nhat PV, Si NT, Kiselev VG, Nguyen MT. Another look at energetically quasi-degenerate structures of the gold cluster Au with q = 1, 0, -1. Journal of Computational Chemistry. PMID 34435682 DOI: 10.1002/jcc.26744   
2021 Yang Z, Cao Z, Rehman AU, Yang J. Structural Evolution, Electronic Structures, and Vibrational Properties of Anionic LuGe ( = 5-17) Clusters: From Lu-Linked to Lu-Encapsulated Configurations. Inorganic Chemistry. PMID 34498842 DOI: 10.1021/acs.inorgchem.1c02247   
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 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 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 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 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 Li RR, Hoffmann MR. Theoretical Calculations of the 242 nm Absorption of Propargyl Radical. The Journal of Physical Chemistry. A. PMID 34570514 DOI: 10.1021/acs.jpca.1c05672   
2021 Garcia JM, Sayres SG. Increased Excited State Metallicity in Neutral CrO Clusters ( < 5) upon Sequential Oxidation. Journal of the American Chemical Society. PMID 34516101 DOI: 10.1021/jacs.1c07275   
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 Ahirwar MB, Patkar D, Yadav I, Deshmukh MM. Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach. Physical Chemistry Chemical Physics : Pccp. 23: 17224-17231. PMID 34369546 DOI: 10.1039/d1cp02839a   
2021 Lin K, TomHon P, Lehmkuhl S, Laasner R, Theis T, Blum V. Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34549869 DOI: 10.1002/cphc.202100204   
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 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 Ribeiro-Claro PJA, Vaz PD, Nolasco MM, Gil FPSC, de Carvalho LAEB, Marques MPM, Amado AM. New Insights on the Vibrational Dynamics of 2-Methoxy-, 4-Methoxy- and 4-Ethoxy-Benzaldehyde from INS Spectra and Periodic DFT Calculations. Materials (Basel, Switzerland). 14. PMID 34443083 DOI: 10.3390/ma14164561   
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 Fredon A, Groenenboom GC, Cuppen HM. Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition. Acs Earth & Space Chemistry. 5: 2032-2041. PMID 34476319 DOI: 10.1021/acsearthspacechem.1c00116   
2021 Bhattacharyya D, Zhang Y, Elles CG, Bradforth SE. Electronic Structure of Liquid Alkanes: A Representative Case of Liquid Hexanes and Cyclohexane Studied Using Polarization-Dependent Two-Photon Absorption Spectroscopy. The Journal of Physical Chemistry. A. PMID 34478284 DOI: 10.1021/acs.jpca.1c06230   
2021 David J, Gomez S, Guerra D, Guerra D, Restrepo A. A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34554628 DOI: 10.1002/cphc.202100585   
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 Akhtar P, Caspy I, Nowakowski PJ, Malavath T, Nelson N, Tan HS, Lambrev PH. Two-Dimensional Electronic Spectroscopy of a Minimal Photosystem I Complex Reveals the Rate of Primary Charge Separation. Journal of the American Chemical Society. PMID 34472838 DOI: 10.1021/jacs.1c05010   
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 Freitag L, Lindenbauer L, Oppel M, González L. A density matrix renormalization group study of the low-lying excited states of a molybdenum carbonyl-nitrosyl complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34495578 DOI: 10.1002/cphc.202100549   
2021 Bary G, Ghani L, Jamil MI, Arslan M, Ahmed W, Ahmad A, Sajid M, Ahmad R, Huang D. Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory. Scientific Reports. 11: 19683. PMID 34608168 DOI: 10.1038/s41598-021-97662-0   
2021 Papp D, Li J, Guo H, Czakó G. Vibrational mode-specificity in the dynamics of the Cl + CH → HCl + CH reaction. The Journal of Chemical Physics. 155: 114303. PMID 34551541 DOI: 10.1063/5.0062677   
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 Galimberti DR, Sauer J. Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites. Journal of Chemical Theory and Computation. PMID 34459582 DOI: 10.1021/acs.jctc.1c00519   
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 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