Ryan M. Richard, Ph.D. - Related publications

2013 Chemistry Ohio State University, Columbus, Columbus, OH 
Electronic structure theory and molecular quantum mechanics
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Kurfman LA, Odbadrakh TT, Shields GC. Calculating Reliable Gibbs Free Energies for Formation of Gas-Phase Clusters that Are Critical for Atmospheric Chemistry: (HSO). The Journal of Physical Chemistry. A. 125: 3169-3176. PMID 33825467 DOI: 10.1021/acs.jpca.1c00872   
2021 Mihm TN, Yang B, Shepherd JJ. Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit. Journal of Chemical Theory and Computation. PMID 33830754 DOI: 10.1021/acs.jctc.0c01171   
2021 Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067   
2021 Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759   
2021 Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019   
2021 Bruneval F, Rodriguez-Mayorga M, Rinke P, Dvorak M. Improved One-Shot Total Energies from the Linearized GW Density Matrix. Journal of Chemical Theory and Computation. PMID 33705127 DOI: 10.1021/acs.jctc.0c01264   
2021 Lee J, Malone FD, Morales MA, Reichman DR. Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach. Journal of Chemical Theory and Computation. PMID 33983735 DOI: 10.1021/acs.jctc.1c00100   
2021 Ivanov AV, Ghosh TK, Jónsson EÖ, Jónsson H. Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied. The Journal of Physical Chemistry Letters. 4240-4246. PMID 33900768 DOI: 10.1021/acs.jpclett.1c00364   
2021 Hsu TY, Jeanmairet G. Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions. The Journal of Chemical Physics. 154: 131102. PMID 33832266 DOI: 10.1063/5.0048343   
2021 Liu B, Yang J. Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe with = 1-13 and λ = -1, 0, and +1. Acs Omega. 6: 9813-9827. PMID 33869961 DOI: 10.1021/acsomega.1c00501   
2021 Xie L, Zhai N, Liu Y, Wen Z, Sun X. Hybrid Triboelectric Nanogenerators: From Energy Complementation to Integration. Research (Washington, D.C.). 2021: 9143762. PMID 33728411 DOI: 10.34133/2021/9143762   
2021 Pawłowski F, Ortiz JV. Ionization Energies and Dyson Orbitals of the Iso-electronic SO, O, and S Molecules from Electron Propagator Calculations. The Journal of Physical Chemistry. A. PMID 33886321 DOI: 10.1021/acs.jpca.1c01759   
2021 Hirao K, Bae HS, Song JW, Chan B. Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. The Journal of Physical Chemistry. A. PMID 33874719 DOI: 10.1021/acs.jpca.1c01593   
2021 Fink K, Höfener S. Combining wavefunction frozen-density embedding with one-dimensional periodicity. The Journal of Chemical Physics. 154: 104114. PMID 33722017 DOI: 10.1063/5.0041501   
2021 Joshi RP, McNaughton A, Thomas DG, Henry CS, Canon SR, McCue LA, Kumar N. Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions. Acs Omega. 6: 9948-9959. PMID 33869975 DOI: 10.1021/acsomega.1c00997   
2021 Wang XG, Carrington T. Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH-HO. The Journal of Chemical Physics. 154: 124112. PMID 33810654 DOI: 10.1063/5.0044010   
2021 Mandal S, Thakkur V, Nair NN. Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution. Journal of Chemical Theory and Computation. PMID 33740375 DOI: 10.1021/acs.jctc.1c00009   
2021 Djidi NEH, Gautier M, Courtay A, Berder O, Magno M. How Can Wake-up Radio Reduce LoRa Downlink Latency for Energy Harvesting Sensor Nodes? Sensors (Basel, Switzerland). 21. PMID 33499066 DOI: 10.3390/s21030733   
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 Sutton GJ, Botha JA, Speakman JR, Arnould JPY. Validating accelerometry-derived proxies of energy expenditure using the doubly-labelled water method in the smallest penguin species. Biology Open. PMID 33722801 DOI: 10.1242/bio.055475   
2021 Jakobsen P, Jensen F. Representing Exact Electron Densities by a Single Slater Determinant in Finite Basis Sets. Journal of Chemical Theory and Computation. 17: 269-276. PMID 33287541 DOI: 10.1021/acs.jctc.0c01029   
2021 Zhao B, Manthe U. Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach. The Journal of Chemical Physics. 154: 104115. PMID 33722051 DOI: 10.1063/5.0045054   
2021 Tang S, Zhou Q, Lv X, Liang D, Jin R, Yang T. Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative. Journal of Molecular Modeling. 27: 167. PMID 33987741 DOI: 10.1007/s00894-021-04784-3   
2021 Zhang X, Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + HO ↔ HF + OH reaction and quantum dynamics study of the isotopic effect. Physical Chemistry Chemical Physics : Pccp. 23: 8809-8816. PMID 33876040 DOI: 10.1039/d1cp00641j   
2021 Speelman T, Cunha AV, Kathir RK, Havenith RWA. Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit. Journal of Computational Chemistry. 42: 326-333. PMID 33616968 DOI: 10.1002/jcc.26458   
2021 Silva WGDP, Daudet G, Perez S, Thorwirth S, van Wijngaarden J. Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study. The Journal of Chemical Physics. 154: 164303. PMID 33940826 DOI: 10.1063/5.0048699   
2021 Parsons BF, Jayson CJ, Szpunar DE, Cook MM. Photodissociation of the N-NO Complex between 225.8 and 224.0 nm. The Journal of Physical Chemistry. A. 125: 3406-3414. PMID 33852318 DOI: 10.1021/acs.jpca.1c01920   
2021 Sikandar R, Farhat A, Khera RA, Jabeen S, Ayub AR, Langer P, Iqbal J. Tuning the optoelectronic properties of oligothienyl silane derivatives and their photovoltaic properties. Journal of Molecular Graphics & Modelling. 106: 107918. PMID 33887524 DOI: 10.1016/j.jmgm.2021.107918   
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 Tan JA, Kuo JL. Fermi resonance switching in KrHRg and XeHRg (Rg = Ne, Ar, Kr, and Xe). The Journal of Chemical Physics. 154: 134302. PMID 33832263 DOI: 10.1063/5.0044703   
2021 Ambroise MA, Dreuw A, Jensen F. Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods. Journal of Chemical Theory and Computation. 17: 2832-2842. PMID 33900755 DOI: 10.1021/acs.jctc.1c00042   
2021 Chen L, Cruz A, Roe DR, Simmonett AC, Wickstrom L, Deng N, Kurtzman T. Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory. Journal of Chemical Theory and Computation. PMID 33830762 DOI: 10.1021/acs.jctc.0c01185   
2021 Cai W, Ren K, Zhao A, Wu X, He R, Li M, Shen W. The study of intramolecular decay and intermolecular energy transfer for phosphorescent organic light-emitting devices. Physical Chemistry Chemical Physics : Pccp. 23: 7495-7503. PMID 33876109 DOI: 10.1039/d1cp00109d   
2021 Ahsin A, Ayub K. Oxacarbon superalkali C3X3Y3 (X = O, S and Y = Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response. Journal of Molecular Graphics & Modelling. 106: 107922. PMID 33984815 DOI: 10.1016/j.jmgm.2021.107922   
2021 Zhang C, Sibert EL, Gruebele M. A phase diagram for energy flow-limited reactivity. The Journal of Chemical Physics. 154: 104301. PMID 33722023 DOI: 10.1063/5.0043665   
2021 Marin TW, Janik I, Bartels DM, Chipman DM. Failure of molecular dynamics to provide appropriate structures for quantum mechanical description of the aqueous chloride ion charge-transfer-to-solvent ultraviolet spectrum. Physical Chemistry Chemical Physics : Pccp. 23: 9109-9120. PMID 33885094 DOI: 10.1039/d1cp00930c   
2021 Teh S, Hsu PJ, Kuo JL. Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search. Physical Chemistry Chemical Physics : Pccp. 23: 9166-9175. PMID 33885093 DOI: 10.1039/d1cp00427a   
2021 Mirth J, Zhai Y, Bush J, Alvarado EG, Jordan H, Heim M, Krishnamoorthy B, Pflaum M, Clark A, Z Y, Adams H. Representations of energy landscapes by sublevelset persistent homology: An example with n-alkanes. The Journal of Chemical Physics. 154: 114114. PMID 33752361 DOI: 10.1063/5.0036747   
2021 Kumar V, Santosh R, Sinha A, Kumar J. The structural, electronic, and optical properties of hydrofluorinated germanene (GeHF): a first-principles study. Journal of Molecular Modeling. 27: 123. PMID 33825096 DOI: 10.1007/s00894-021-04741-0   
2021 Ishizaki A, Fleming GR. Insights into Photosynthetic Energy Transfer Gained from Free-Energy Structure: Coherent Transport, Incoherent Hopping, and Vibrational Assistance Revisited. The Journal of Physical Chemistry. B. PMID 33724833 DOI: 10.1021/acs.jpcb.0c09847   
2021 Schlachter A, Fleury A, Tanner K, Soldera A, Habermeyer B, Guilard R, Harvey PD. The TDDFT Excitation Energies of the BODIPYs; The DFT and TDDFT Challenge Continues. Molecules (Basel, Switzerland). 26. PMID 33810021 DOI: 10.3390/molecules26061780   
2021 Wu Y, Jiang Z, Tan H, Li Y, Duan W. Accuracy trade-off between one-electron and excitonic spectra of cuprous halides in first-principles calculations. The Journal of Chemical Physics. 154: 134704. PMID 33832243 DOI: 10.1063/5.0043999   
2021 Kroes GJ. Computational approaches to dissociative chemisorption on metals: towards chemical accuracy. Physical Chemistry Chemical Physics : Pccp. 23: 8962-9048. PMID 33885053 DOI: 10.1039/d1cp00044f   
2021 Tirri B, Mazzone G, Ottochian A, Gomar J, Raucci U, Adamo C, Ciofini I. A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case study. Journal of Computational Chemistry. 42: 1054-1063. PMID 33797766 DOI: 10.1002/jcc.26505   
2021 Zhang D, Hermes MR, Gagliardi L, Truhlar DG. Multiconfiguration Density-Coherence Functional Theory. Journal of Chemical Theory and Computation. PMID 33818081 DOI: 10.1021/acs.jctc.0c01346   
2021 Nascimento DR, Biasin E, Poulter BI, Khalil M, Sokaras D, Govind N. Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework. Journal of Chemical Theory and Computation. PMID 33909424 DOI: 10.1021/acs.jctc.1c00144   
2021 Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules (Basel, Switzerland). 26. PMID 33810337 DOI: 10.3390/molecules26071875   
2021 Mullie P, Maes P, van Veelen L, Van Tiggelen D, Clarys P. Energy Balance and Energy Availability During a Selection Course for Belgian Paratroopers. Military Medicine. PMID 33861342 DOI: 10.1093/milmed/usab140   
2021 Batista KEA, Soares MD, Quiles MG, Piotrowski MJ, Da Silva JLF. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. Journal of Chemical Information and Modeling. PMID 33939914 DOI: 10.1021/acs.jcim.1c00097   
2021 Mariano LA, Vlaisavljevich B, Poloni R. Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes the Hubbard -Corrected Density. Journal of Chemical Theory and Computation. PMID 33831303 DOI: 10.1021/acs.jctc.1c00034