Thomas D. Kühne - Related publications

University of Paderborn 
Theoretical Chemistry, Computational Physics, Quantum Chemistry, Condensed Matter Theory, Electronic Structure Theory
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50 most relevant papers in past 60 days:
Year Citation  Score
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 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 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 Yagi K, Sugita Y. Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin. Journal of Chemical Theory and Computation. PMID 34296615 DOI: 10.1021/acs.jctc.1c00060   
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 Partovi-Azar P, Sebastiani D. Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation. Micromachines. 12. PMID 34200610 DOI: 10.3390/mi12060679   
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 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 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 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 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 Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ. Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field. Journal of Chemical Theory and Computation. PMID 34264669 DOI: 10.1021/acs.jctc.1c00135   
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 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 Lim H, Jung Y. MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning. Journal of Cheminformatics. 13: 56. PMID 34332634 DOI: 10.1186/s13321-021-00533-z   
2021 Hammes-Schiffer S. Nuclear-electronic orbital methods: Foundations and prospects. The Journal of Chemical Physics. 155: 030901. PMID 34293877 DOI: 10.1063/5.0053576   
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 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 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 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 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 Martinez P, Blanchet V, Descamps D, Dory JB, Fourment C, Papagiannouli I, Petit S, Raty JY, Noé P, Gaudin J. Sub-Picosecond Non-Equilibrium States in the Amorphous Phase of GeTe Phase-Change Material Thin Films. Advanced Materials (Deerfield Beach, Fla.). e2102721. PMID 34427368 DOI: 10.1002/adma.202102721   
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 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 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 Hossain MD, Borman T, Oses C, Esters M, Toher C, Feng L, Kumar A, Fahrenholtz WG, Curtarolo S, Brenner D, LeBeau JM, Maria JP. Entropy Landscaping of High-Entropy Carbides. Advanced Materials (Deerfield Beach, Fla.). e2102904. PMID 34476849 DOI: 10.1002/adma.202102904   
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 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 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 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 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 Sibert EL, Blodgett KN, Zwier TS. Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface. The Journal of Physical Chemistry. A. PMID 34382795 DOI: 10.1021/acs.jpca.1c04264   
2021 Parson WW. Reorganization Energies, Entropies, and Free Energy Surfaces for Electron Transfer. The Journal of Physical Chemistry. B. PMID 34275278 DOI: 10.1021/acs.jpcb.1c01932   
2021 Sami S, Menger MFSJ, Faraji S, Broer R, Havenith RWA. Q-Force: Quantum Mechanically Augmented Molecular Force Fields. Journal of Chemical Theory and Computation. PMID 34251194 DOI: 10.1021/acs.jctc.1c00195   
2021 Baggioli M, Zaccone A. Explaining the specific heat of liquids based on instantaneous normal modes. Physical Review. E. 104: 014103. PMID 34412350 DOI: 10.1103/PhysRevE.104.014103   
2021 Breuil G, Mangaud E, Lasorne B, Atabek O, Desouter-Lecomte M. Funneling dynamics in a phenylacetylene trimer: Coherent excitation of donor excitonic states and their superposition. The Journal of Chemical Physics. 155: 034303. PMID 34293889 DOI: 10.1063/5.0056351   
2021 Song R, Hou C, Yang C, Yang X, Guo Q, Shan X. Modeling, Validation, and Performance of Two Tandem Cylinder Piezoelectric Energy Harvesters in Water Flow. Micromachines. 12. PMID 34442494 DOI: 10.3390/mi12080872   
2021 Yang D, Xie D, Guo H. A Time-Independent Quantum Approach to Ro-vibrationally Inelastic Scattering between Atoms and Triatomic Molecules. The Journal of Physical Chemistry. A. PMID 34342998 DOI: 10.1021/acs.jpca.1c05237   
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 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 Dönges SA, Cline RP, Zeltmann SE, Nishida J, Metzger B, Minor AM, Eaves JD, Raschke MB. Multidimensional Nano-Imaging of Structure, Coupling, and Disorder in Molecular Materials. Nano Letters. PMID 34310158 DOI: 10.1021/acs.nanolett.1c01369   
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 Peters LDM, Culpitt T, Monzel L, Tellgren EI, Helgaker T. Ab Initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields. The Journal of Chemical Physics. 155: 024105. PMID 34266256 DOI: 10.1063/5.0056235   
2021 Cutini M, Ugliengo P. Infrared harmonic features of collagen models at B3LYP-D3: From amide bands to the THz region. The Journal of Chemical Physics. 155: 075102. PMID 34418922 DOI: 10.1063/5.0056422   
2021 García-Gutiérrez P, Zubillaga RA, Ibarra IA, Martínez A, Vargas R, Garza J. Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2. Computational and Structural Biotechnology Journal. PMID 34401047 DOI: 10.1016/j.csbj.2021.08.015   
2021 Huang Y, Zhan LW, Zhang Q, Hou J, Li BD. Theoretical research on cage-like furazan-based energetic compounds and its derivatives. Journal of Molecular Modeling. 27: 243. PMID 34373949 DOI: 10.1007/s00894-021-04849-3   
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 Inui M, Kajihara Y, Hosokawa S, Chiba A, Nakajima Y, Matsuda K, Stellhorn JR, Hagiya T, Ishikawa D, Uchiyama H, Tsutsui S, Baron AQR. Low energy excitation in liquid Sb and liquid Bi observed in inelastic x-ray scattering spectra. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 34438373 DOI: 10.1088/1361-648X/ac216c   
2021 Arshad MF, Wu LN, El Kasmi A, Qin W, Tian ZY. Ab Initio Calculation of Surface Thermochemistry for Popular Solid Transition Metal-Based Species. Acs Omega. 6: 22525-22536. PMID 34514225 DOI: 10.1021/acsomega.1c02178   
2021 Park JS, Jung J, Lee S. Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites. The Journal of Physical Chemistry Letters. 7885-7891. PMID 34382798 DOI: 10.1021/acs.jpclett.1c02244