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Darrin M. York, Ph.D. - Related publications

Affiliations: 
Rutgers University, New Brunswick, New Brunswick, NJ, United States 
Area:
Theoretical Chemistry
Website:
http://theory.rutgers.edu/~york/
NOTE: We are testing a new system for identifying relevant work based on semantic analysis that identifies similarities between recently published papers and the current author's publications. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches.
50 most relevant papers in past 60 days:
Year Citation  Score
2021 Granda Marulanda L, McCrum I, Koper M. A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33761487 DOI: 10.1088/1361-648X/abf19d   
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 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 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 Ding X, Zhang B. DeepBAR: A Fast and Exact Method for Binding Free Energy Computation. The Journal of Physical Chemistry Letters. 2509-2515. PMID 33719449 DOI: 10.1021/acs.jpclett.1c00189   
2021 Katiyar A, Thompson WH. Temperature Dependence of Peptide Conformational Equilibria from Simulations at a Single Temperature. The Journal of Physical Chemistry. A. PMID 33720712 DOI: 10.1021/acs.jpca.1c00150   
2021 Goletto L, Giovannini T, Folkestad SD, Koch H. Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions. Physical Chemistry Chemical Physics : Pccp. 23: 4413-4425. PMID 33594397 DOI: 10.1039/d0cp06359b   
2021 Ntombela T, Seupersad A, Maseko S, Ibeji CU, Tolufashe G, Maphumulo SI, Naicker T, Baijnath S, Maguire GEM, Govender T, Lamichhane G, Honarparvar B, Kruger HG. Mechanistic insight on the inhibition of D, D-carboxypeptidase from by -lactam antibiotics: an ONIOM acylation study. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 33719919 DOI: 10.1080/07391102.2021.1899052   
2021 Stuyver T, Shaik S. Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions. Journal of the American Chemical Society. PMID 33689334 DOI: 10.1021/jacs.1c00307   
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 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 Rozanska X, Wimmer E, de Meyer F. Quantitative Kinetic Model of CO Absorption in Aqueous Tertiary Amine Solvents. Journal of Chemical Information and Modeling. PMID 33709702 DOI: 10.1021/acs.jcim.0c01386   
2021 Sobańska AW, Robertson J, Brzezińska E. Application of RP-18 TLC Retention Data to the Prediction of the Transdermal Absorption of Drugs. Pharmaceuticals (Basel, Switzerland). 14. PMID 33673150 DOI: 10.3390/ph14020147   
2021 Ge Y, Hahn DF, Mobley DL. A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. Journal of Chemical Information and Modeling. PMID 33686853 DOI: 10.1021/acs.jcim.0c01424   
2021 Klein J, Fleurat-Lessard P, Pilmé J. New insights in chemical reactivity from quantum chemical topology. Journal of Computational Chemistry. PMID 33660292 DOI: 10.1002/jcc.26504   
2021 Wang X, Yan J, Zhang H, Xu Z, Zhang JZH. An electrostatic energy-based charge model for molecular dynamics simulation. The Journal of Chemical Physics. 154: 134107. PMID 33832260 DOI: 10.1063/5.0043707   
2021 Leach IF, Belpassi L, Belanzoni P, Havenith RWA, Klein JEMN. Efficient Computation of Geometries for Gold Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33729673 DOI: 10.1002/cphc.202001052   
2021 Sasitha T, John WJ. Design, docking, and DFT investigations of 2,6-bis(3,4-dihydroxyphenyl)-3-phenethylpiperidin-4-one. Heliyon. 7: e06127. PMID 33659730 DOI: 10.1016/j.heliyon.2021.e06127   
2021 Chan L, Morris GM, Hutchison GR. Understanding Conformational Entropy in Small Molecules. Journal of Chemical Theory and Computation. PMID 33759518 DOI: 10.1021/acs.jctc.0c01213   
2021 Cao J, Wu Y, Ma H, Shen Z, Bian W. Dynamics and kinetics of the Si(D) + H/D reactions on a new global potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 33684184 DOI: 10.1039/d0cp05540a   
2021 Mališ M, Luber S. ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems. Journal of Chemical Theory and Computation. 17: 1653-1661. PMID 33630605 DOI: 10.1021/acs.jctc.0c01200   
2021 Mawa I, Panda AN. Insights into the Excited-State Processes in 1-Hydroxy-2-acetonaphthone at ADC(2) and CASSCF Levels. The Journal of Physical Chemistry. A. PMID 33818112 DOI: 10.1021/acs.jpca.1c02349   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
2021 Green JA, Jouybari MY, Aranda D, Improta R, Santoro F. Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases. Molecules (Basel, Switzerland). 26. PMID 33804640 DOI: 10.3390/molecules26061743   
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 Nath S. Coupling mechanisms in ATP synthesis: Rejoinder to "Response to molecular-level understanding of biological energy coupling and transduction". Biophysical Chemistry. 272: 106579. PMID 33773332 DOI: 10.1016/j.bpc.2021.106579   
2021 Lively K, Albareda G, Sato SA, Kelly A, Rubio A. Simulating Vibronic Spectra without Born-Oppenheimer Surfaces. The Journal of Physical Chemistry Letters. 3074-3081. PMID 33750137 DOI: 10.1021/acs.jpclett.1c00073   
2021 Kancharlapalli S, Gopalan A, Haranczyk M, Snurr RQ. Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks. Journal of Chemical Theory and Computation. PMID 33739834 DOI: 10.1021/acs.jctc.0c01229   
2021 Li A, Liu Q, Chu W, Liang W, Prezhdo OV. Why Hybrid Tin-Based Perovskites Simultaneously Improve the Structural Stability and Charge Carriers' Lifetime: Ab Initio Quantum Dynamics. Acs Applied Materials & Interfaces. PMID 33793206 DOI: 10.1021/acsami.1c03145   
2021 Haakansson CT, Corkish TR, Watson PD, Robinson HT, Tsui T, McKinley AJ, Wild DA. Spectroscopic Investigation of Chalcogen Bonding: Halide - Carbon Disulfide Complexes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33704887 DOI: 10.1002/cphc.202100148   
2021 Moritsugu K, Yamamoto N, Yonezawa Y, Tate SI, Fujisaki H. Path Ensembles for Pin1-Catalyzed Cis-Trans Isomerization of a Substrate Calculated by Weighted Ensemble Simulations. Journal of Chemical Theory and Computation. PMID 33769826 DOI: 10.1021/acs.jctc.0c01280   
2021 Venugopal PP, Shilpa M, Chakraborty D. Theoretical Insights into Molecular Mechanism and Energy Criteria of PARP-2 Enzyme Inhibition by Benzimidazole Analogues. Proteins. PMID 33764593 DOI: 10.1002/prot.26077   
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 Nicholson DM, Gao CY, McDonnell MT, Sluss CC, Keffer DJ. Entropy Pair Functional Theory: Direct Entropy Evaluation Spanning Phase Transitions. Entropy (Basel, Switzerland). 23. PMID 33671461 DOI: 10.3390/e23020234   
2021 Reinot T, Khmelnitskiy A, Kell A, Jassas M, Jankowiak R. Exciton Lifetime Distributions and Population Dynamics in the FMO Protein Complex from . Acs Omega. 6: 5990-6008. PMID 33681637 DOI: 10.1021/acsomega.1c00286   
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 Zhi Y, Hu J, Xie JC, Tian SX. Ion-Molecule Charge Exchange Reactions between Ar and -/-Dichloroethylene. The Journal of Physical Chemistry. A. PMID 33755470 DOI: 10.1021/acs.jpca.1c00754   
2021 Zhao YT, Zhang YN, Cheng R, He B, Liu CL, Zhou XM, Lei Y, Wang YY, Ren JR, Wang X, Chen YH, Xiao GQ, Savin SM, Gavrilin R, Golubev AA, et al. Benchmark Experiment to Prove the Role of Projectile Excited States Upon the Ion Stopping in Plasmas. Physical Review Letters. 126: 115001. PMID 33798346 DOI: 10.1103/PhysRevLett.126.115001   
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 Walter CW, Spielman SE, Ponce R, Gibson ND, Yukich JN, Cheung C, Safronova MS. Observation of an Electric Quadrupole Transition in a Negative Ion: Experiment and Theory. Physical Review Letters. 126: 083001. PMID 33709752 DOI: 10.1103/PhysRevLett.126.083001   
2021 Lu J, Xia S, Lu J, Zhang Y. Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning. Journal of Chemical Information and Modeling. PMID 33683885 DOI: 10.1021/acs.jcim.1c00007   
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 Kim H, Yang C, Pak Y. Free-Energy Landscape of a pH-Modulated G·C Base Pair Transition from Watson-Crick to Hoogsteen State in Duplex DNA. Journal of Chemical Theory and Computation. PMID 33689343 DOI: 10.1021/acs.jctc.0c01330   
2021 Greenberg J, Schmid PC, Thorpe JH, Nguyen TL, Catani KJ, Krohn OA, Miller MI, Stanton JF, Lewandowski HJ. Using isotopologues to probe the potential energy surface of reactions of CH+CH. The Journal of Chemical Physics. 154: 124310. PMID 33810655 DOI: 10.1063/5.0046438   
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 Woźniak AP, Lesiuk M, Przybytek M, Efimov DK, Prauzner-Bechcicki JS, Mandrysz M, Ciappina M, Pisanty E, Zakrzewski J, Lewenstein M, Moszyński R. A systematic construction of Gaussian basis sets for the description of laser field ionization and high-harmonic generation. The Journal of Chemical Physics. 154: 094111. PMID 33685145 DOI: 10.1063/5.0040879   
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 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 Kuusik I, Kook M, Pärna R, Kisand V. Ionic Liquid Vapors in Vacuum: Possibility to Derive Anodic Stabilities from DFT and UPS. Acs Omega. 6: 5255-5265. PMID 33681566 DOI: 10.1021/acsomega.0c05369   
2021 Zheng XJ, Bacha RUS, Su DM, Pan QJ. Relativistic DFT Probe for Reaction Energies and Electronic/Bonding Properties of Polypyrrolic Hetero-Bimetallic Actinide Complexes: Effects of Uranyl -Oxo Functionalization. Inorganic Chemistry. PMID 33826313 DOI: 10.1021/acs.inorgchem.1c00008