个人简历
1988 Ph. D. North Dakota State University, USA 1994 Postdoctoral Wesleyan University, Connecticut, USA
研究领域
The Baldridge group research involves development of theoretical methods for treatment of molecules in complex environments, with focus on the development of quantum mechanical-based methods, dispersion enabled density functional theory, and plane-wave GW based methodologies. Particular emphasis is on development of QM-solvation methods, QM-hybrid methods, and cost-effective single reference dynamic correlation methods. Applications span systems in gas-phase, supramolecular complexes, monolayer-surface interfaces, bulk condensed media, and structured crystalline environments.Through experimental collaborations, these tools enable better understanding of technologically and biologically important chemical structures and reaction processes. The group is part of the international team of developers of the electronic structure theory software, GAMESS.
近期论文
2018 1,2,3-versus 1,2-Indeno Ring Fusions Influence Structure Property and Chirality of Corannulene Bowls Liu, Shi; Roch, Loiec M.; Allemann, Oliver; et al. Journal of Organic Chemistry 83 2018 Chiral Atropisomeric Indenocorannulene Bowls: Critique of the Cahn-Ingold-Prelog Conception of Molecular Chirality Wang, Yujia; Allemann, Oliver; Balaban, T. Silviu; et al. Angewandte Chemie-International Edition 57 2018 From charge-transfer excitations to charge-transport phenomena in organic molecular crystals Zoppi, Laura; Baldridge, Kim K. International Journal of Quantum Chemistry 118 2018 General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory (vol 19, pg 26191, 2017) Roch, Loic M.; Baldridge, Kim K. Physical Chemistry Chemical Physics 20 2018 Melatonin-directed micellization: a case for tryptophan metabolites and their classical bioisosteres as templates for the self-assembly of bipyridinium-based supramolecular amphiphiles in water. Wang, Zhenzhen; Cui, Hui; Sun, Zhimin; et al. Soft matter 14 2018 Pauli Repulsion Versus van der Waals: Interaction of Indenocorannulene with a Cu(111) Surface Zoppi, Laura; Stockl, Quinn; Mairena, Anais; et al. Journal of Physical Chemistry B 122 2018 Performance analysis of open-source distributed file systems for practical large-scale molecular ab initio, density functional theory, and GW plus BSE calculations Roch, Loic M.; Aleksiev, Tyanko; Murri, Riccardo; et al. International Journal of Quantum Chemistry 118 2017 An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra Sattasathuchana, Tosaporn; Murri, Riccardo; Baldridge, Kim K. Journal of Chemical Theory and Computation 13 2017 Decakis(arylthio)corannulenes: Transferable Photochemical and Redox Parameters and Photovoltaic Device Performance Deng, Yanan; Xu, Bokai; Castro, Edison; et al. European Journal of Organic Chemistry 2017 Diindenocorannulenes: Curved Aromatics Blending Bowl-in-Bowl Assembly and Nanocarbon Material Properties Tian, Xiaoqi; Roch, Loic M.; Baldridge, Kim K.; et al. European Journal of Organic Chemistry 2017 Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions Roch, Loic M.; Baldridge, Kim K. Journal of Chemical Theory and Computation 13 2017 Evidence of enhanced photocurrent response in corannulene films Pastukhova, N.; Samos, L. Martin; Zoppi, L.; et al. Rsc Advances 7 2017 General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory Roch, Loic M.; Baldridge, Kim K. Physical Chemistry Chemical Physics 19 2017 Indenocorannulene-Based Materials: Effect of Solid-State Packing and Intermolecular Interactions on Optoelectronic Properties Roch, Loic M.; Zoppi, Laura; Siegel, Jay S.; et al. Journal of Physical Chemistry C 121 2017 Photoactivated Transition-Metal Triggers for Ambient Temperature Enediyne and Dienyne Cyclization: Ruthenium-eta(6)-Naphthalene Complexes Qin, Pengjin; Cope, Stephen K.; Steger, Han; et al. Organometallics 36 2017 Stereoselective Formation of eta(6)-Arene Ruthenium(II) Complexes via Metal-Triggered Bergman and Hopf Cycloaromatizations Hitt, David M.; Holland, Ryan L.; Baldridge, Kim K.; et al. Organometallics 36 2017 Synthesis and full characterization of an iridium B-H activation intermediate of the monocarba-closo-dodecaborate anion Shen, Yunjun; Pan, Yani; Liu, Jiyong; et al. Chemical Communications 53 2017 Transition Metal Complexes of a Monocarba-closo-dodecaborate Ligand via B-H Activation Shen, Yunjun; Liu, Jiyong; Sattasatchuchana, Tosaporn; et al. European Journal of Inorganic Chemistry 2017 Trifluoromethyl/Perfluoroalkyl Corannulenes: Directed Synthesis and Photophysical Characterization Xia, Yeqing; Guo, TianJian; Baldridge, Kim K.; et al. European Journal of Organic Chemistry 2017 [3 3] Cyclocondensation of Disubstituted Biphenyl Dialdehydes: Access to Inherently Luminescent and Optically Active Hexa-substituted C-3-Symmetric and Asymmetric Trianglimine Macrocycles Wang, Zhenzhen; Nour, Hany F.; Roch, Loic M.; et al. Journal of Organic Chemistry 8
