110. Kim, I.; Jeong, D.; Weisburn, L.P.; Alexiu, A.; Van Voorhis, T.^*; Rhee, Y.M.^*; Son, W.-J.^*; Kim, H.-J.^*; Yim, J.; Kim, S.; Cho, Y.; Jang, I.; Lee, S.; Kim, D.S. "Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals," J. Chem. Theory Comput. , in press (2024).

109. Cho, K.H.; Jang, S.J.^*; Rhee, Y.M.^* "Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex," J. Chem. Phys. 160, 184104 (2024).

108. Kalathingal, M.; Rhee, Y.M.^* "Thermodynamic consequences of stapling side-chains on a peptide ligand using a lactam-bridge: A theoretical study on anti-angiogenic peptides targeting VEGF," Proteins: Struct., Funct., Bioinf. 92, 959 (2024).

107. Go, Y.J.; Kalathingal, M.^*; Rhee, Y.M.^* "An Ensemble Docking Approach for Analyzing and Designing Aptamer Heterodimers Targeting VEGF₁₆₅," Int. J. Mol. Sci. 25, 4066 (2024.04).

106. Kim, S.S.; Rhee, Y.M.^* "Potential energy interpolation with target-customized weighting coordinates: application to excited-state dynamics of photoactive yellow protein chromophore in water," Phys. Chem. Chem. Phys. 26, 9021-9036 (2024.03).

105. Kim, K.; Lim, S.; Shin, K.^*; Lee. G.; Jung, Y.; Kyoung, W.; Rhee, J.-K.K.^*; Rhee, Y.M.^* "Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections," Phys. Chem. Chem. Phys. 26, 8390-8396 (2024.03).

104. Kang, D.H.; Cho, K.H.; Kim, J.; Eun, H.J.; Rhee, Y.M.^*; Kim, S.K.^* "Electron-Binding Dynamics of the Dipole-Bound State: Correlation Effect on the Autodetachment Dynamics," J. Am. Chem. Soc. 145, 25824-25833 (2023.11).

103. Min, B.K.; Kim, D.; Kim, D.^*; Rhee, Y.M.^* "Effect of choosing coordinate systems on computationally predicting nonradiative transition rates of flexible thermally activated delayed fluorescence molecules," Bull. Kor. Chem. Soc. 44, 989-1003 (2023.10).

102. Park, S.W.; Kim, D.^*; Rhee, Y.M.^* "Overcoming the Limitation of Spin Statistics in Organic Light Emitting Diodes (OLEDs): Hot Exciton Mechanism and Its Characterization," Int. J. Mol. Sci. 24, 12362 (2023.08).

101. Jang, S.J.^*; Rhee, Y.M. "Modified Fermi's golden rule rate expressions," J. Chem. Phys. 159, 014101 (2023.07).

100. Zhao, L.N.^*; Goings, J.; Shin, K.^*; Kyoung, W.; Fuks, J.I.; Rhee, J.K.K.; Rhee, Y.M.; Wright, K.; Nguyen, J.; Kim, J.; Johri, S. "Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers," npj Quantum Inf. 9, 60 (2023).

99. Kim, I.; Jeong, D.; Son, W.J.^*; Kim, H.J.^*; Rhee, Y.M.^*; Jung, Y.; Choi, H.; Yim, J.; Jang, I.; Kim, D.S. "Kohn-Sham time-dependent density functional theory with Tamm-Dancoff approximation on massively parallel GPUs," npj Comput. Mat. 9, 81 (2023).

98. Fransson, T.; Delcey, M.G.; Brumboiu, I.E.; Hodecker, M.; Li, X.; Rinkevicius, Z.; Dreuw, A.; Rhee, Y.M.; Norman, P.^* "eChem: A notebook exploration of quantum chemistry," J. Chem. Edu. 100, 1664-1671 (2023).

97. Go, Y.J.; Kalathingal, M.; Rhee, Y.M.^* "Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations," PLOS One 18, e0281781 (2023).

96. Kalathingal, M.; Rhee, Y.M.^* "Molecular mechanism of binding between a therapeutic RNA aptamer and its protein target VEGF: A molecular dynamics study," J. Comput. Chem. 44, 1129-1137 (2023).

95. Park, J.W.; Cho, K.H.; Rhee, Y.M.^* "Mechanism of Ir(ppy)3 guest exciton formation with the exciplex-forming TCTA:TPBI cohost within a phosphorescent organic light-emitting diode environment," Int. J. Mol. Sci. 23, 5940 (2022).

94. Lee, J.; Patil, V.V.; Lim, J.; Min, B.K.; Rhee, Y.M.^*; Kim, Y.K.; Kim, T^*; Lee, J.Y.^* "Nearly 100% exciton utilization via hybrid inter- and intramolecular triplet exciton harvesting channels in blue fluorescent organic light-emitting diodes," Adv. Optical Mater. 10, 2200256 (2022).

93. Kim, H.W.^*; Rhee, Y.M.^* "Two-dimensional electronic spectrum simulation of simple photosynthetic complex models with semi-classical Poisson bracket mapping equation," Bull. Kor. Chem. Soc. 43, 355-363 (2022).

92. Cho, K.H.; Rhee, Y.M.^* "Computational elucidations on the role of vibrations in energy transfer processes of photosynthetic complexes," Phys. Chem. Chem. Phys. 23, 26623-26639 (2021).

91. Ki, H.; Jo, J.; Kim, Y.; Kim, T.W.; Kim, C.; Kim, Y.; Kim, C.W.; Muniyappan, S.; Lee, S.J.; Kim, Y.; Kim, H.M.; Yang, Y.; Rhee, Y.M.; Ihee, H.^* "Uncovering Conformational Distribution of a Small Protein with Nanoparticle-Aided Cryo-Electron Microscopy Sampling," J. Phys. Chem. Lett. 12, 6565-6573 (2021).

90. Brumboiu, I.^*; Rehn, D.; Dreuw, A.; Rhee, Y.M.^*; Norman, P. "Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework," J. Chem. Phys. 155, 044106 (2021).

89. Kim, I.; Cho, K.H.; Jeon, S.O.; Son, W.-J.^*; Kim, D.^*; Rhee, Y.M.^*; Jang, I.; Choi, H.; Kim, D.S. "Three states involving vibronic resonance is a key to enhancing reverse intersystem crossing dynamics of an organoboron-based ultrapure blue emitter," JACS Au 1, 987-997 (2021).

88. Cho, K.H.; Rhee, Y.M.^* "Cooperation between Excitation Energy Transfer and Antisynchronously Coupled Vibrations," J. Phys. Chem. B 125, 5601-5610 (2021).

87. Lee, W.^*; Park, J.W.; Go, Y.J.; Kim, W.J.; Rhee, Y.M.^* "Considering both small and large scale motions of vascular endothelial growth factor (VEGF) is crucial for reliably predicting its binding affinities to DNA aptamers," RSC Adv. 11, 9315-9326 (2021).

86. Park, J.^*; Cho, M.; Rhee, Y.M.; Jung, Y. "Theoretical Study on the Degree of CO₂ Activation in CO₂-Coordinated Ni(0) Complexes," ACS Omega 6, 7646-7654 (2021).

85. Mroginski, M.A.; Adam, S.; Amoyal, G.S.; Barnoy, A.; Bondar, A.N.; Borin, V.A.; Church, J.R.; Domratcheva, T.; Ensing, B.; Fanelli, F.; Ferre, N.; Filiba, O.; Pedraza-Gonzalez, L.; Gonzalez, R.; Gonzalez-Espinoza, C.E.; Kar, R.K.; Kemmler, L.; Kim, S.S.; Kongsted, J.; Krylov, A.I.; Lahav, Y.; Lazaratos, M.; NasserEddin, Q.; Navizet, I.; Nemukhin, A.; Olivucci, M.; Olsen, J.M.H.; Ortiz, A.P.D.; Pieri, E.; Rao, A.G.; Rhee, Y.M.; Ricardi, N.; Sen, S.; Solov'yov, I.A.; De Vico, L.; Wesolowski, T.A.; Wiebeler, C.; Yang, X.C.; Schapiro, I.^* "Frontiers in Multiscale Modeling of Photoreceptor Proteins," Photochem. Photobiol. 97, 243-269 (2021).

84. Lee, C.; Chung, S.; Song, H.; Rhee, Y.M.; Lee, E.; Joo, T.^* "Excited state Proton Transfer of Quinone Cyanine 9: Implications on the Origin of SuperPhotoacidity," ChemPhotoChem 5, 245-252 (2021).

83. Kim, H.W.; Rhee, Y.M.^* "Two-oscillator Mapping Modification of the Poisson Bracket Mapping Equation Formulation of the Quantum-classical Liouville Equation," J. Chem. Phys. 153, 214103 (2020).

82. Park, S.W.; Yang, J.H.; Choi, H.; Rhee, Y.M.^*; Kim, D.^* "The Effect of Perturbative Vibronic Correction for Weak Fluorescence in Thermally Activated Delayed Fluorescence Systems," J. Phys. Chem. A 124, 10384-10392 (2020).

81. Oh, I.; Lee, H.; Kim, T.W.; Kim, C.W.; Jun, S.; Kim, C.; Choi, E.H.; Rhee, Y.M.; Kim, J.^*; Jang, W.D.^*; Ihee, H.^* "Enhancement of Energy Transfer Efficiency with Structural Control of Multichromophore Light-Harvesting Assembly," Adv. Sci. 7, 2001623 (2020).

80. Kim, T.W.; Lee, S.J.; Jo, J. ; Kim, J.G.; Ki, H.; Kim, C.W.; Cho, K.H.; Choi, J.; Lee, J.H.; Wulff, M.; Rhee, Y.M.^*; Ihee, H.^* "Protein Folding from Heterogeneous Unfolded State Revealed by Time-resolved X-ray Solution Scattering," Proc. Natl. Acad. Sci. USA 117, 14996-15005 (2020).

79. Kim, C.W.; Rhee, Y.M.^* "Toward Monitoring the Dissipative Vibrational Energy Flows in Open Quantum Systems by Mixed Quantum-Classical Simulations," J. Chem. Phys. 152, 244109 (2020).

78. Chung, S.; Choi, S.M.; Lee, W.; Cho, K.H.; Rhee, Y.M.^* "Free Energy Level Correction by Monte Carlo Resampling with Weighted Histogram Analysis Method," Chin. J. Chem. Phys. 33, 183-195 (2020).

77. Kim, I.; Jeon, S.O.; Jeong, D.; Choi, H.; Son, W.-J.^*; Kim, D.^*; Rhee, Y.M.^*; Lee, H.S. "Spin–Vibronic Model for Quantitative Prediction of Reverse Intersystem Crossing Rate in Thermally Activated Delayed Fluorescence Systems," J. Chem. Theory Comput. 16, 621-632 (2020).

76. Cho, K.H.; Chung, S.; Rhee, Y.M.^* "Efficiently transplanting potential energy interpolation database between two systems: bacteriochlorophyll case with FMO and LH2 complexes," J. Chem. Info. Model. 59, 4228 (2019).

75. Jacquemin, D.^*; Blancafort, L.^*; Rhee, Y.M.^* "Computational Photochemistry," ChemPhotoChem 3, 664 (2019).

74. Kim, H.W.^*; Kim, K.; Park, S.W.; Rhee, Y.M.^* (2019), "Quantum Chemistry for Studying Electronic Spectroscopy and Dynamics of Complex Molecular Systems," in Ozaki, Y.; Wojcik, M.J.; Popp, J. (Ed.), Molecular Spectroscopy: A Quantum Chemistry Approach (Vol 1, Chap 3), New York: Wiley.

73. Kim, S.S.; Rhee, Y.M.^* "Modeling Charge Flux by Interpolating Atomic Partial Charges," J. Chem. Info. Model. 59, 2837 (2019).

72. Chung, S.; Choi, S.M.; Rhee, Y.M.^* "Exploring the possibility of excited state keto-enolate transformation of oxyluciferin - luciferase complex with QM/MM free energy simulations," ChemPhotoChem 3, 804 (2019).

71. Kim, C.W.; Lee, W.-G.; Kim, I.; Rhee, Y.M.^* "Effect of Underdamped Vibration on Excitation Energy Transfer: Direct Comparison between Two Different Partitioning Schemes," J. Phys. Chem. A 123, 1186 (2019).

70. Lee, W.; Kim, I.; Rhee, Y.M.^* "Proton transfer network that generates deprotonated tyrosine is a key to producing reactive oxygen species in phototoxic KillerRed protein," Phys. Chem. Chem. Phys. 20, 22342 (2018).

69. Kim, H.W.; Rhee, Y.M.; Shin, S.K.^* "Charge–Dipole Interactions in G-Quadruplex Thrombin-Binding Aptamer," Phys. Chem. Chem. Phys. 20, 21068 (2018).

68. Kim, C.W.; Choi, B.; Rhee, Y.M.^* "Excited State Energy Fluctuations in the Fenna-Matthews-Olson Complex from Molecular Dynamics Simulations with Interpolated Chromophore Potentials," Phys. Chem. Chem. Phys. 20, 3310 (2018).

67. Heo, W.; Uddin, N.; Park, J.W.; Rhee, Y.M.; Choi, C.H.^*; Joo, T.^* "Coherent Intermolecular Proton Transfer in the Acid - Base Reaction of Excited State Pyranine," Phys. Chem. Chem. Phys. 19, 18243 (2017).

66. Kim, C.W.; Rhee, Y.M.^* "Constructing an Interpolated Potential Energy Surface of a Large Molecule: A Case Study with Bacteriochlorophyll a Model in the Fenna-Matthews-Olson Complex," J. Chem. Theory Comput. 12, 5235 (2016).

65. Park, J.W.; Rhee, Y.M.^* "Electric Field Keeps Chromophore Planar and Produces High Yield Fluorescence in GFP," J. Am. Chem. Soc. 138, 13619 (2016).

64. Wang, J.; Jang, Y.; Khedkar, J.K.; Koo, J.Y.; Kim, Y.; Lee, C.J.; Rhee, Y.M.^*; Kim, K.^* "How Does Solvation Affect the Binding of Hydrophilic Amino Saccharides to Cucurbit[7]uril with Exceptional Anomeric Selectivity?" Chem. Eur. J. 22, 15791 (2016).

63. Park, J.W.; Rhee, Y.M.^* "Emission Shaping in Fluorescent Proteins: Role of Electrostatics and pi-Stacking," Phys. Chem. Chem. Phys. 18, 3944 (2016).

62. Rhee, Y.M.^*; Park, J.W. "Interpolation for Molecular Dynamics Simulations: From Ions in Gas Phase to Proteins in Solution," Int. J. Quantum Chem. 116, 573 (2016).

61. Jang, M.; Kim, H.; Lee, S.; Kim, H.W.; Khedkar, J.K.; Rhee, Y.M.; Hwang, I.^*; Kim, K.^*; Oh, J.H.^* "Highly Sensitive and Selective Biosensors Based on Organic Transistors Functionalized with Cucurbit[6]uril Derivatives," Adv. Funct. Mater. 25, 4882 (2015).

60. Kim, C.W.; Park, J.W.; Rhee, Y.M.^* "Effect of Chromophore Potential Model on the Description of Exciton-Phonon Interactions," J. Phys. Chem. Lett. 6, 2875 (2015).

59. Singha, S.; Kim, D.; Roy, B.; Sambasivan, S.; Moon, H.; Rao, A.S.; Kim, J.Y.; Joo, T.^*; Park, J.W.; Rhee, Y.M.^*; Wang, T.; Kim, K.H.^*; Shin, Y.H.; Jung, J.; Ahn, K.H.^* "A structural remedy toward bright dipolar fluorophores in aqueous media," Chem. Sci. 6, 4335 (2015).

58. Park, J.; Song. H.; Kim, Y.; Eun, B.; Kim Y.; Bae, D.Y.; Park, S.; Rhee, Y.M.; Kim, W.J.; Kim, K.; Lee, E.^* "N-Heterocyclic carbene nitric oxide radicals," J. Am. Chem. Soc. 137, 4642 (2015).

57. Subotnik, J.E.^*; Rhee, Y.M. "On surface hopping and time-reversal," J. Phys. Chem. A 119, 990 (2015).

56. Shao, Y et al. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package," Mol. Phys. 113, 184 (2015).

55. Park, J.W.; Rhee, Y.M.^* "Diabatic population matrix formalism for performing molecular mechanics style simulations with multiple electronic states," J. Chem. Theory Comput. 10, 5238 (2014).

54. Kim, H.W.; Lee, W.-G.; Rhee, Y.M.^* "Improving long time behavior of Poisson bracket mapping equation: a mapping variable scaling approach," J. Chem. Phys. 141, 124107 (2014).

53. Park, J.W.; Rhee, Y.M.^* "Towards the realization of ab initio dynamics at the speed of molecular mechanics: Simulations with interpolated diabatic Hamiltonian," ChemPhysChem 15, 3183 (2014).

52. Namgung, R.; Lee, Y.M.; Kim, J.; Jang, Y.; Lee, B.-H.; Kim, I.-S.; Sokkar, P.; Rhee, Y.M.; Hoffman, A.S.; Kim, W.J.^* "Poly-cyclodextrin and poly-paclitaxel nano-assembly for anticancer therapy," Nat. Commun. 5, 3702 (2014).

51. Kim, H.W.; Rhee, Y.M.^* "Improving long time behavior of Poisson bracket mapping equation: a non-Hamiltonian approach," J. Chem. Phys. 140, 184106 (2014).

50. Park, J.W.; Rhee, Y.M.^* "Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore," J. Chem. Phys. 140, 164112 (2014).

49. Seo, H.; Jun, M.E.; Ranganathan, K.; Lee, K.-H.; Kim, K.-T.; Lim, W.; Rhee, Y.M.; Ahn, K.H.^* "Ground-State Elevation Approach to Suppress Side Reactions in Gold-Sensing Systems Based on Alkyne Activation," Org. Lett. 16, 1374 (2014).

48. Lee, W.-G.; Rhee, Y.M.^* "Excitonic Energy Transfer of Cryptophyte Phycocyanin 645 Complex in Physiological Temperature by Reduced Hierarchical Equation of Motion," Bull. Kor. Chem. Soc. 35, 858 (2014).

47. Sokkar, P.; Choi, S.M.; Rhee, Y.M.^* "Simple Method for Simulating the Mixture of Atomistic and Coarse-Grained Molecular Systems," J. Chem. Theory Comput. 9, 3728 (2013).

46. Kim, K.T.; Kim, H.W.; Moon, D.H.; Rhee, Y.M.; Kim, B.H.^* "DNS C: A Fluorescent, Environmentally Sensitive Cytidine Derivative for the Direct Detection of GGG Triad Sequences," Org. Biomol. Chem. 11, 5605 (2013).

45. Kim, H.W.; Rhee, Y.M.^* "On the pH Dependent Behavior of the Firefly Bioluminescence: Protein Dynamics and Water Content in the Active Pocket," J. Phys. Chem. B 117, 7260 (2013).

44. Jeong, H.S.; Choi, S.M.; Kim, H.W.; Park, J.W.; Park, H.N.; Park, S.M.; Jang, S.K.; Rhee, Y.M.; Kim, B.H.^* "Fluorescent Peptide Indicator Displacement Assay for Monitoring Interactions Between RNA and RNA Binding Proteins," Mol. Biosyst. 9, 948 (2013).

43. Park, J.W.^*; Rhee, Y.M.; Kim, M.S. "Can Adenosine Triarsenate Role as an Energy Carrier?" Bull. Kor. Chem. Soc. 34, 361 (2013).

42. Kim, O.; Kim, S.Y.; Ahn, H.; Kim, C.W.; Rhee, Y.M.; Park, M.J.^* "Phase Behavior and Conductivity of Sulfonated Block Copolymers Containing Heterocyclic Diazole-Based Ionic Liquids," Macromolecules 45, 8702 (2012).

41. Park, J.W.; Rhee, Y.M.^* "Interpolated Mechanics–Molecular Mechanics Study of Internal Rotation Dynamics of the Chromophore Unit in Blue Fluorescent Protein and Its Variants," J. Phys. Chem. B 116, 11137 (2012).

40. Kim, H.W.; Kelly, A.; Park, J.W.; Rhee, Y.M.^* "All-Atom Semiclassical Dynamics Study of Quantum Coherence in Photosynthetic Fenna-Matthews-Olson Complex," J. Am. Chem. Soc. 134, 11640 (2012).

39. Kim, H.W.; Rhee, Y.M.^* "Molecule-Specific Determination of Atomic Polarizabilities with the Polarizable Atomic Multipole Model," J. Comput. Chem. 33, 1662 (2012).

38. Lee, W.-G.; Kelly, A.; Rhee, Y.M.^* "Behavior of Poisson Bracket Mapping Equation in Studying Excitation Energy Transfer Dynamics of Cryptophyte Phycocyanin 645 Complex," Bull. Kor. Chem. Soc. 33, 933 (2012).

37. Ko, J.Y.; Choi, S.M.; Rhee, Y.M; Beauchamp, J.L.; Kim, H.I.^* "Studying interfacial reactions of cholesterol sulfate in an unsaturated phosphatidylglycerol layer with ozone using field induced droplet ionization mass spectrometry," J. Am. Soc. Mass Spect. 23, 141 (2012).

36. Egorova, O.A.; Seo, H.; Kim, Y.; Moon, D.; Rhee, Y.M.; Ahn, K.H.^* "Characterization of Vinylgold Intermediates: Gold-Mediated Cyclization of Acetylenic Amides," Angew. Chem. Int. Ed. 50, 11446 (2011).

35. Song, C.-I.; Rhee, Y.M.^* "Dynamics on the electronically excited state surface of the bioluminescent firefly luciferase-oxyluciferin system," J. Am. Chem. Soc. 133, 12040 (2011).

34. Park, J.W.; Kim, H.W.; Song, C.-I.; Rhee, Y.M.^* "Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153," J. Chem. Phys. 135, 014107 (2011).

33. Kim, M.J.; Min, B.I.^*; Lee, G.; Kwon, H.J; Rhee, Y.M.; Shim, J.H.^* "Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K₃picene superconductor near the metal-insulator transition," Phys. Rev. B 83, 214510 (2011).

32. Kelly, A.; Rhee, Y.M.^* "Mixed Quantum-Classical Description of Excitation Energy Transfer in a Model Fenna-Matthews-Olsen Complex," J. Phys. Chem. Lett. 2, 808 (2011).

31. Kwon, H.J.; Kim, H.W.; Rhee, Y.M.^* "On the Mechanism of Irreversible Carbon Dioxide Binding with a Frustrated Lewis Pair: Solvent-assisted Frustration and Transition State Entropic Encouragement," Chem. Eur. J. 17, 6501 (2011).

30. Song, C.-I.; Rhee, Y.M.^* "Development of Force Field Parameters for Oxyluciferin on its Electronic Ground and Excited States," Int. J. Quantum Chem. 111, 4091 (2011).

29. Sambasivan, S.; Kim, S.-G.; Choi, S.M.; Rhee, Y.M.; Ahn, K.H.^* "C3-symmetric Cage-like Receptors: Chiral Discrimination of alpha-Chiral Amines in a Confined Space," Org. Lett. 12, 4228 (2010).

28. Kim, H.W.; Rhee, Y.M.^* "Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation," Chem. Eur. J. 15, 13348 (2009).

27. Rhee, Y.M.; Casanova, D.; Head-Gordon, M.^* "Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene," J. Phys. Chem. A 113, 10564 (2009).

26. Rhee, Y.M.; Casanova, D.; Head-Gordon, M.^* "Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction," J. Chem. Theory Comput. 5, 1224 (2009).

25. Casanova, D.; Rhee, Y.M.; Head-Gordon, M. "Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction," J. Chem. Phys. 128, 164106 (2008).

24. Rhee, Y.M.; Head-Gordon, M. "A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: Oxidation state dependent plasticity and the formation of a singlet diradicaloid," J. Am. Chem. Soc. 130, 3878 (2008).

23. Rhee, Y.M.; Head-Gordon, M. "Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods," J. Phys. Chem. A 111, 5314 (2007).

22. Rhee, Y.M.; Lee, T.J.; Gudipati, M.S.; Allamandola, L.J.; Head-Gordon, M. "Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission," Proc. Natl. Acad. Sci. USA 104, 5274 (2007).

21. Distasio Jr., R.A.; Steele, R.P.; Rhee, Y.M.; Shao, Y.H.; Head-Gordon, M. "An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis," J. Comput. Chem. 28, 839 (2007).

20. Shao, Y; Molnar, L.F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S.T.; Gilbert, A.T.B.; Slipchenko, L.V.; Levchenko, S.V.; O'Neill, D.P.; DiStasio Jr., R.A.; Lochan, R.C.; Wang, T.; Beran, G.J.O.; Besley, N.A.; Herbert, J.M.; Lin, C.Y.; Van Voorhis, T.; Chien, S.H.; Sodt, A.; Steele, R.P.; Rassolov, V.A.; Maslen, P.E.; Korambath, P.P.; Adamson, R.D.; Austin, B.; Baker, J.; Byrd, E.F.C.; Dachsel, H.; Doerksen, R.J.; Dreuw, A.; Dunietz, B.D.; Dutoi, A.D.; Furlani, T.R.; Gwaltney, S.R.; Heyden, A.; Hirata, S.; Hsu, C.P.; Kedziora, G.; Khalliulin, R.Z.; Klunzinger, P.; Lee, A.M.; Lee, M.S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E.I.; Pieniazek, P.A.; Rhee, Y.M.; Ritchie, J.; Rosta, E.; Sherrill, C.D.; Simmonett, A.C.; Subotnik, J.E.; Woodcock, H.L.; Zhang, W.; Bell, A.T.; Chakraborty, A.K.; Chipman, D.M.; Keil, F.J.; Warshel, A.; Hehre, W.J.; Schaefer, H.F.; Kong, J.; Krylov, A.I.; Gill, P.M.W.; Head-Gordon, M. "Advances in methods and algorithms in a modern quantum chemistry program package," Phys. Chem. Chem. Phys. 8, 3172 (2006).

19. Rhee, Y.M.; DiStasio Jr., R.A.; Lochan, R.C.; Head-Gordon, M. "Analytical gradient of restricted second-order Moller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex," Chem. Phys. Lett. 426, 197 (2006).

18. Rhee, Y.M.; Pande, V.S. "Solvent viscosity dependence of the protein folding dynamics," J. Phys. Chem. B 112, 6221 (2008).

17. Snow, C.D.; Rhee, Y.M.; Pande, V.S. "Kinetic definition of protein folding transition state ensembles and reaction coordinates," Biophys. J. 91, 14 (2006).

16. Rhee, Y.M.; Pande, V.S. "On the role of chemical detail in simulating protein folding kinetics," Chem. Phys. 323, 66 (2006).

15. Sorin, E.J.; Rhee, Y.M.; Shirts, M.R.; Pande, V.S. "The solvation interface is a determining factor in peptide conformational preferences," J. Mol. Biol. 356, 248 (2006).

14. Snow, C.D.; Sorin, E.J.; Rhee, Y.M.; Pande, V.S. "How well can simulation predict protein folding kinetics and thermodynamics?" Annu. Rev. Biophys. Biomol. Struct. 34 , 43 (2005).

13. Rhee, Y.M.; Pande, V.S. "One-dimensional reaction coordinate and the corresponding potential of mean force from commitment probability distribution," J. Phys. Chem. B 109, 6780 (2005).

12. Sorin, E.J.; Rhee, Y.M.; Pande, V.S. "Does water play a structural role in the folding of small nucleic acids?" Biophys. J. 88, 2516, (2005).

11. Chong, L.T.; Snow, C.D.; Rhee, Y.M.; Pande, V.S. "Dimerization of the p53 oligomerization domain: Identification of a folding nucleus by molecular dynamics simulations," J. Mol. Biol. 345, 869 (2005).

10. Rhee, Y.M.; Sorin, E.J.; Jayachandran, G.; Lindahl, E.; Pande, V.S. "Simulations of the role of water in the protein-folding mechanism," Proc. Natl. Acad. Sci. USA 101, 6456 (2004).

9. Sorin, E.J.; Nakatani, B.J.; Rhee, Y.M.; Jayachandran, G.; Vishal, V.; Pande, V.S. "Does native state topology determine the RNA folding mechanism?" J. Mol. Biol. 337, 789 (2004).

8. Sorin, E.J.; Rhee, Y.M.; Nakatani, B.J.; Pande, V.S. "Insights into nucleic acid conformational dynamics from massively parallel stochastic simulations," Biophys. J. 85, 790 (2003).

7. Rhee, Y.M.; Pande, V.S. "Multiplexed-replica exchange molecular dynamics method for protein folding simulation," Biophys. J. 84, 775 (2003).

6. Pande, V.S.; Baker, I.; Chapman, J.; Elmer, S.P.; Khaliq, S.; Larson, S.M.; Rhee, Y.M.; Shirts, M.R.; Snow, C.D.; Sorin, E.J.; Zagrovic, B. "Atomistic protein folding simulations on the submillisecond time scale using worldwide distributed computing," Biopolymers 68, 91 (2003).

5. Rhee, Y.M. "Construction of an accurate potential energy surface by interpolation with Cartesian weighting coordinates," J. Chem. Phys. 113, 6021 (2000).

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