K. Baldridge

发表

Adapting Chart Realization to CCG

Kim K. Baldridge, Michael White, Michael White, 2003, ENLG@EACL.

Building FLOW: federating libraries on the web

Kim K. Baldridge, Karen S. Baker, Jean-Yves LeMeur, 2002, JCDL '02.

Web Services-based Data Integration for Life Science Computations

Kim K. Baldridge, Karan Bhatia, Sriram Krishnan, 2005 .

Mark S. Gordon

Michael W. Schmidt, K. Baldridge, 2008 .

Theoretical Studies of Silicon Chemistry

M. Gordon, K. Baldridge, J. Boatz, 1987 .

Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level

K. Baldridge, V. Jonas, 2000 .

First Principles Implementation of Solvent Effects Without Outlying Charge Error

A. Klamt, K. Baldridge, 1997 .

Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions.

K. Baldridge, L. Roch, 2017, Journal of chemical theory and computation.

General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.

K. Baldridge, L. Roch, 2017, Physical chemistry chemical physics : PCCP.

Molecular compression chambers: exceeding the Euler modulus

K. Baldridge, J. Siegel, 2015 .

Close covalent contacts: gauging molecular compression in a molecular compression chamber.

K. Baldridge, J. Siegel, Laura Berstis, 2014, Physical chemistry chemical physics : PCCP.

Cu(I) and Ag(I) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes: programmed molecular grids?

K. Baldridge, J. Siegel, Nelli Rahanyan, 2014, Dalton transactions.

Synthesis and characterization of open and sandwich-type polyoxometalates reveals visible-light-driven water oxidation via POM-photosensitizer complexes

K. Baldridge, G. Patzke, Miguel Guttentag, 2012 .

Symmetry and polar-π effects on the dynamics of enshrouded aryl-alkyne molecular rotors

K. Baldridge, J. Siegel, A. Linden, 2010 .

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons.

K. Baldridge, R. Peverati, 2008, Journal of chemical theory and computation.

The New Biology and the Grid

P. Bourne, K. Baldridge, 2003 .

Ab initio reaction paths and direct dynamics calculations

M. Gordon, D. Truhlar, K. Baldridge, 1989 .

Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction.

K. Baldridge, F. V. von Rohr, A. Schilling, 2016, Dalton transactions.

The structure of the chromophore within DsRed, a red fluorescent protein from coral.

K K Baldridge, R Y Tsien, R. Tsien, 2000, Proceedings of the National Academy of Sciences of the United States of America.

Optical Properties of Phthalocyanine and Naphthalocyanine Compounds.

A. Rawlett, K. Baldridge, J. Snyder, 2007, Journal of chemical theory and computation.

Effect of Substituents on UV-Vis Spectra and RSA Properties of Phthalocyanine Compounds

A. Rawlett, K. Baldridge, J. Snyder, 2007 .

National Biomedical Computation Resource ( NBCR ) : Developing End-to-End Cyberinfrastructure for Multiscale Modeling in Biomedical Research

Nathan A. Baker, Wilfred W. Li, Mark Ellisman, 2006 .

Ab Initio Density Funtional vs Hartree Fock Predictions for the Structure of [18]Annulene: Evidence for Bond Localization and Diminished Ring Currents in Bicycloannelated [18]Annulenes

K. Baldridge, J. Siegel, 1997 .

Structure/energy correlation of bowl depth and inversion barrier in corannulene derivatives: combined experimental and quantum mechanical analysis.

K. Baldridge, J. Siegel, T. J. Seiders, 2001, Journal of the American Chemical Society.

Corannurylene Pentapetalae.

K. Baldridge, Lang Jiang, Zhaohui Wang, 2019, Journal of the American Chemical Society.

Thiophene-fused bowl-shaped polycyclic aromatics with a dibenzo[a,g]corannulene core for organic field-effect transistors.

K. Baldridge, H. Xia, J. Pei, 2015, Chemical communications.

X-ray crystallography and unexpected chiroptical properties reassign the configuration of haliclonadiamine.

C. Bewley, J. Deschamps, K. Baldridge, 2020, Journal of the American Chemical Society.

A Theoretical Study of Fluorine Atom and Fluoride Ion Attack on Methane and Silane

M. Gordon, K. Baldridge, L. Burggraf, 1985 .

Photophysics of manisyl-substituted 2-pyridin-2-yl-1,10-phenanthrolines. Dual emission dependent on structure and solvent.

K. Baldridge, J. Siegel, Jeremy K Klosterman, 2009, Physical chemistry chemical physics : PCCP.

Structural, optical, and electrochemical properties of three-dimensional push-pull corannulenes.

F. Diederich, K. Baldridge, Yi-Lin Wu, 2012, The Journal of organic chemistry.

Isochorismate pyruvate lyase: a pericyclic reaction mechanism?

D. Hilvert, P. Kast, K. Baldridge, 2005, Journal of the American Chemical Society.

Steric isotope effects gauged by the bowl-inversion barrier in selectively deuterated pentaarylcorannulenes.

K. Baldridge, J. Siegel, A. Linden, 2008, Journal of the American Chemical Society.

Synthesis and dynamics of the corannulene nucleus

K. Baldridge, J. Siegel, A. Borchardt, 1992 .

Hexahapto Metal Coordination to Curved Polyaromatic Hydrocarbon Surfaces: The First Transition Metal Corannulene Complex

K. Baldridge, J. Siegel, T. J. Seiders, 1997 .

Rücktitelbild: Stereoselective Coordination of C5-Symmetric Corannulene Derivatives with an Enantiomerically Pure [RhI(nbd*)] Metal Complex (Angew. Chem. 4/2011)

K. Baldridge, J. Siegel, A. Linden, 2011 .

Induced-fit catalysis of corannulene bowl-to-bowl inversion.

J. C. Barnes, J. F. Stoddart, K. Baldridge, 2014, Nature chemistry.

Synthesis of fluoranthenes and indenocorannulenes: elucidation of chiral stereoisomers on the basis of static molecular bowls.

K. Baldridge, J. Siegel, A. Linden, 2006, Journal of the American Chemical Society.

Ring selectivity and migratory aptitude of Cp*Ru+ complexation to acecorannulene.

K. Baldridge, J. Siegel, T. J. Seiders, 2004, Chemical communications.

Chiral Atropisomeric Indenocorannulene Bowls: Critique of the Cahn-Ingold-Prelog Conception of Molecular Chirality.

T. Balaban, K. Baldridge, J. Siegel, 2018, Angewandte Chemie.

The crystal structure of a heptiptycene-chlorobenzene clathrate

K. Baldridge, J. Siegel, N. Frank, 1995 .

Large Induced Interface Dipole Moments without Charge Transfer: Buckybowls on Metal Surfaces

G. Koller, K. Baldridge, K. Ernst, 2011 .

A simple model system for the study of carbohydrate--aromatic interactions.

D. Potenza, A. Bernardi, K. Baldridge, 2007, Journal of the American Chemical Society.

Synthesis and properties of sym-pentasubstituted derivatives of corannulene.

K. Baldridge, J. Siegel, C. Jones, 2003, Organic letters.

Corannulene derivatives as non-fullerene acceptors in solution-processed bulk heterojunction solar cells

K. Baldridge, T. Lei, J. Pei, 2014 .

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations.

K. Baldridge, G. Aguirre, J. Siegel, 2008, Physical chemistry chemical physics : PCCP.

Synthesis of 2,6-diarylphenyldimethylsilyl cations: polar-pi distribution of cation character.

K. Baldridge, J. Siegel, Simon Duttwyler, 2008, Angewandte Chemie.

Performance analysis of open‐source distributed file systems for practical large‐scale molecular ab initio, density functional theory, and GW + BSE calculations

K. Baldridge, L. Roch, T. Aleksiev, 2018 .

Outlying Charge, Stability, Efficiency, and Algorithmic Enhancements in the Quantum‐Mechanical Solvation Method, COSab‐GAMESS

K. Baldridge, Laura N. Gregerson, 2003 .

1 Thermodynamic and Computational Studies on the Binding of p 53-Derived Peptides and Peptidomimetic Inhibitors to HDM 2

John A. Robinson, K. Baldridge, Anja Grässlin, 2009 .

Intramolecular C–H insertion vs. Friedel–Crafts coupling induced by silyl cation-promoted C–F activation

K. Baldridge, J. Siegel, O. Allemann, 2015 .

Spontaneous and induced chiral symmetry breaking of stereolabile pillar[5]arene derivatives upon crystallisation

K. Baldridge, Cai‐Hong Zhan, A. C. Sue, 2021, Chemical science.

Synthesis and Characterization of Trisbicyclo[2.1.1]hexabenzene, a Highly Strained Bicycloannelated Benzene

K. Baldridge, J. Siegel, N. Frank, 1995 .

X‐Ray Diffraction Evidence for a Cyclohexatriene Motif in the Molecular Structure of Tris(bicyclo[2.1.1]hexeno)benzene: Bond Alternation after the Refutation of the Mills–Nixon Theory

J. Ziller, K. Baldridge, J. Siegel, 1995 .

New perspectives on polyoxometalate catalysts: alcohol oxidation with Zn/Sb-polyoxotungstates.

K. Baldridge, Lubin Ni, G. Patzke, 2012, Chemistry.

Intramolecular halogen stabilization of silylium ions directs gearing dynamics.

K. Baldridge, J. Siegel, Simon Duttwyler, 2010, Journal of the American Chemical Society.

Stereoselective coordination of C5-symmetric corannulene derivatives with an enantiomerically pure [Rh(I)(nbd*)] metal complex.

K. Baldridge, J. Siegel, A. Linden, 2011, Angewandte Chemie.

Multiethynyl corannulenes: synthesis, structure, and properties.

K. Baldridge, J. Siegel, A. Linden, 2008, Journal of the American Chemical Society.

Baskets, covered baskets, and basket balls: corannulene based cyclophanes as fullerene mimics

K. Baldridge, J. Siegel, T. J. Seiders, 2001 .

Ionization of corannulene and 1,6-dimethylcorannulene: photoelectron spectra, electrochemistry, charge transfer bands and ab initio computations

K. Baldridge, R. Gleiter, J. Siegel, 2000 .

Synthesis and Quantum Mechanical Structure of sym-Pentamethylcorannulene and Decamethylcorannulene

K. Baldridge, J. Siegel, T. J. Seiders, 1999 .

A photochemical metallocene route to anionic enediynes: synthesis, solid-state structures, and ab initio computations on cyclopentadienidoenediynes.

K. Baldridge, A. Rheingold, W. S. Kassel, 2010, Journal of the American Chemical Society.

Evidence of enhanced photocurrent response in corannulene films

K. Baldridge, J. Siegel, E. Pavlica, 2017 .

Proton-Catalyzed, Silane-Fueled Friedel-Crafts Coupling of Fluoroarenes

K. Baldridge, J. Siegel, Simon Duttwyler, 2011, Science.

Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of Solvation.

K. Baldridge, Rebecca Abramson, 2013, Journal of chemical theory and computation.

1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c':5,6-c'']trithiophene: a twisted heteroarene.

K. Baldridge, C. Tai, Wei-Chi Lin, 2009, Organic & biomolecular chemistry.

Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation.

K. Baldridge, R. Peverati, J. Siegel, 2009, Physical chemistry chemical physics : PCCP.

Theoretical studies of disilabenzenes

M. Gordon, K. Baldridge, 1984 .

C-F activation of fluorobenzene by silylium carboranes: evidence for incipient phenyl cation reactivity.

K. Baldridge, F. Tham, C. Reed, 2010, Angewandte Chemie.

Corannulene-based fullerene fragments C20H10-C50H10: when does a buckybowl become a buckytube?

K. Baldridge, J. Siegel, 1997 .

Experimental and computational investigation of the uncatalyzed rearrangement and elimination reactions of isochorismate.

D. Hilvert, P. Kast, K. Baldridge, 2006, Journal of the American Chemical Society.

Pentagonal tiling with buckybowls: pentamethylcorannulene on Cu(111).

K. Baldridge, K. Ernst, J. Siegel, 2012, Physical chemistry chemical physics : PCCP.

Surface-assisted bowl-in-bowl stacking of nonplanar aromatic hydrocarbons.

K. Baldridge, K. Ernst, J. Siegel, 2011, Chemical communications.

Molecular nesting in co-crystals of tetrabenzoquadrannulene and C60: application of the sphere in a cone model.

B. T. King, K. Baldridge, B. Kumar, 2012, Chemical communications.

Structure and Dynamics of the Cr(CO)3 Complexes of Triquinacene and Dimethylenecyclobutene by Hartree−Fock and Density Functional Methods

K. Baldridge, J. Siegel, 1996 .

The Structure of Hexabenzotriphenylene and the Problem of Overcrowded “D3h” Polycyclic Aromatic Compounds

K. Baldridge, R. Pascal, D. Ho, 1999 .

Generalized Analytic Approach for Determination of Multidimensional Franck-Condon Factors: Simulated Photoelectron Spectra of Polynuclear Aromatic Hydrocarbons.

K. Baldridge, Tosaporn Sattasathuchana, J. Siegel, 2020, Journal of chemical theory and computation.

X-ray crystal and ab initio structure of 3-ethynylcyclopropene: a curiously short carbon-carbon double bond.

K. Baldridge, M. Haley, J. Siegel, 1998 .

Diindenocorannulenes: Curved Aromatics Blending Bowl‐in‐Bowl Assembly and Nanocarbon Material Properties

K. Baldridge, L. Roch, J. Siegel, 2017 .

An experimental look into subelectron charge flow.

A. Scherz, K. Baldridge, R. Yerushalmi, 2003, Journal of the American Chemical Society.

Static and Field-Oriented Properties of Bowl-Shaped Polynuclear Aromatic Hydrocarbon Fragments.

A. Ferretti, K. Baldridge, L. Zoppi, 2013, Journal of chemical theory and computation.

Quantum tunneling in biological reactions: the interplay between theory and experiments

J. Onuchic, K. Baldridge, C. Kobayashi, 2008 .

Ab Initio Computational Study of Environmentally Harmful Gasoline Additives: Methyl tert-Butyl Ether and Analogues

K. Baldridge, Laura N. Gregerson, A. Siegel, 2000 .

Trifluoromethyl/Perfluoroalkyl Corannulenes: Directed Synthesis and Photophysical Characterization

K. Baldridge, J. Siegel, Tianjian Guo, 2017 .

Dodecamethoxy- and hexaoxotricyclobutabenzene: synthesis and characterization.

K. Baldridge, Takashi Matsumoto, H. Uekusa, 2006, Journal of the American Chemical Society.

Molecular spur gears comprising triptycene rotators and bibenzimidazole-based stators.

K. Baldridge, J. Siegel, A. Linden, 2012, Journal of the American Chemical Society.

General atomic and molecular electronic structure system

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1993, J. Comput. Chem..

Diels-Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives.

K. Baldridge, J. Siegel, Nelli Rahanyan, 2009, Organic & biomolecular chemistry.

Competition between π-arene and lone-pair halogen coordination of silylium ions?

K. Baldridge, J. Siegel, Simon Duttwyler, 2011, Journal of the American Chemical Society.

Triple carbon – fluorine bond activation for modification of metal ligands: Synthesis of the first η5-C5Me4(CHPh2) transition metal complex

Stephen K. Cope, K. Baldridge, J. O’Connor, 2019, Polyhedron.

Synthesis, X-ray crystal structures, and computational studies of 1,1'-bridged 4,4'-diaryl-2,2'-bibenzimidazoles: building blocks for supramolecular structures.

K. Baldridge, J. Siegel, A. Linden, 2009, Organic & biomolecular chemistry.

Mechanism of photocatalytic hydrogen generation by a polypyridyl-based cobalt catalyst in aqueous solution.

P. Hamm, K. Baldridge, R. Alberto, 2015, Inorganic chemistry.

Diastereoselective Monofluorocyclopropanation Using Fluoromethylsulfonium Salts.

K. Baldridge, Arturs Sperga, Janis Veliks, 2019, Organic letters.

[3+3] Cyclocondensation of Disubstituted Biphenyl Dialdehydes: Access to Inherently Luminescent and Optically Active Hexa-substituted C3-Symmetric and Asymmetric Trianglimine Macrocycles.

M. A. Olson, K. Baldridge, L. Roch, 2017, The Journal of organic chemistry.

Classical and non-classical melatonin receptor agonist-directed micellization of bipyridinium-based supramolecular amphiphiles in water.

M. A. Olson, K. Baldridge, Zhimin Sun, 2020, Soft matter.

Structure and dynamics in unsymmetrically substituted five-coordinate iridacyclopentadiene complexes

K. Baldridge, J. Siegel, J. O’Connor, 2015 .

Peraryl-X-onium ions of nitrogen and oxygen

K. Baldridge, J. Siegel, A. Linden, 2019, Organic Chemistry Frontiers.

Acid - Induced Liberation of Polysubstituted Cyclopentadiene Ligands from Cyclopentadienyl Cobalt: A [2 + 2 + 1] Cycloaddition Route Toward 1,2,4-Trisubstituted Cyclopentadienes.

K. Baldridge, A. Rheingold, J. O’Connor, 2019, The Journal of organic chemistry.

Fluorous Corannulenes: Ab initio Predictions and the Synthesis of sym‐Pentafluorocorannulene

K. Baldridge, J. Siegel, Jun Xu, 2019, Angewandte Chemie.

Fluorous Corannulenes: Ab initio Predictions and the Synthesis of sym-Pentafluorocorannulene.

K. Baldridge, J. Siegel, Jun Xu, 2019, Angewandte Chemie.

d8 rhodium and iridium complexes of corannulene.

K. Baldridge, J. Siegel, A. Linden, 2006, Journal of the American Chemical Society.

Potentially aromatic metallocycles

M. Gordon, K. Baldridge, 1988 .

Synthesis and full characterization of an iridium B-H activation intermediate of the monocarba-closo-dodecaborate anion.

K. Baldridge, Tosaporn Sattasathuchana, Simon Duttwyler, 2016, Chemical communications.

Transition Metal Complexes of a Monocarba‐closo‐dodecaborate Ligand via B–H Activation

K. Baldridge, Simon Duttwyler, Jiyong Liu, 2017 .

Photoactivated Transition-Metal Triggers for Ambient Temperature Enediyne and Dienyne Cyclization: Ruthenium-η6-Naphthalene Complexes

Stephen K. Cope, K. Baldridge, C. Moore, 2017 .

Stereoselective Formation of η6-Arene Ruthenium(II) Complexes via Metal-Triggered Bergman and Hopf Cycloaromatizations

Stephen K. Cope, K. Baldridge, D. M. Hitt, 2017 .

An S10-Symmetric 5-Fold Interlocked [2]Catenane

Tanya K. Ronson, K. Baldridge, J. Siegel, 2020, Journal of the American Chemical Society.

Azaindenocorannulenes: Synthesis, Properties, and Chirality.

K. Baldridge, L. Roch, J. Siegel, 2019, Organic letters.

Application of structural principles to the design of triptycene-based molecular gears with parallel axes

K. Baldridge, J. Siegel, D. K. Frantz, 2009 .

Synthesis of Bioconjugated sym-pentasubstituted corannulenes: experimental and theoretical investigations of supramolecular architectures.

K. Baldridge, J. Siegel, Laura Berstis, 2014, Bioconjugate chemistry.

Structural Characterization of (C5H5)Co(PPh3)(η2-alkyne) and (C5H5)Co(η2-alkyne) Complexes of Highly Polarized Alkynes

K. Baldridge, A. Rheingold, C. Moore, 2013 .

Basicity of (2,6-pyridino)paracyclophanes: lone pair-π, cation-π, and solvation effects.

K. Baldridge, J. Siegel, F. Cozzi, 2012, Angewandte Chemie.

Synthesis of trioxatricornan and derivatives. Useful keystones for the construction of rigid molecular cavities

K. Baldridge, J. Siegel, Michael Lofthagen, 1992 .

Flexibility and molecular recognition in the immune system

Kim K. Baldridge, Ralph Jimenez, Floyd E. Romesberg, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Through-space interactions between face-to-face, center-to-edge oriented arenes: importance of polar-pi effects.

K. Baldridge, J. Siegel, L. Raimondi, 2003, Organic & biomolecular chemistry.

Pathways towards true catalysts: computational modelling and structural transformations of Zn-polyoxotungstates.

K. Baldridge, Lubin Ni, G. Patzke, 2019, Dalton transactions.

Transition‐Metal Catalysis of Triene 6π Electrocyclization: The π‐Complexation Strategy Realized

K. Baldridge, A. Rheingold, J. O’Connor, 2020, Angewandte Chemie.

Transition-Metal Catalysis of Triene 6π Electrocyclization: The π-Complexation Strategy Realized.

K. Baldridge, A. Rheingold, J. O’Connor, 2020, Angewandte Chemie.

Thiophene fused indenocorannulenes: synthesis, variable emission, and exceptional chiral configurational stability

K. Baldridge, J. Siegel, N. Vanthuyne, 2021 .

Pentaindenocorannulene: Properties, Assemblies, and C60 Complex.

Kim K Baldridge, Anthony Linden, Aaron D Finke, 2016, Angewandte Chemie.

Extended Corannulenes: Aromatic Bowl/Sheet Hybridization.

K. Baldridge, J. Siegel, A. Linden, 2015, Angewandte Chemie.

The Nature of the Long Bond in 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[b]naphthene

K. Baldridge, Koichi Tanaka, J. Siegel, 1998 .

Long CC single bonds in anthracene dimers: The structure of bi(anthracene-9,10-dimethylene) photodimer is redetermined

K. Baldridge, J. Siegel, P. Gantzel, 1995 .

The Silabenzenes: Structure, Properties, and Aromaticity

K. Baldridge, Jan M. L. Martin, O. Uzan, 2000 .

Synthesis of modified nucleoside oligophosphates simplified: Fast, pure, and protecting group free.

Thomas M. Haas, K. Baldridge, J. Siegel, 2019, Journal of the American Chemical Society.

Synthesis and Structure of the Nanodimensional Multicyclophane “Kuratowski Cyclophane”, an Achiral Molecule with Nonplanar K3,3 Topology

Kim K. Baldridge, Jay S. Siegel, Robin B. English, 1996 .

Tunable star-shaped triphenylamine fluorophores for fluorescence quenching detection and identification of nitro-aromatic explosives.

K. Baldridge, Nakorn Niamnont, M. Sukwattanasinitt, 2013, Chemical communications.

The Central Bond-Length in 1,2-Diarylethanes

C. A. Mitchell, K. Baldridge, B. Kahr, 1995 .

Partial Bond Localization in the Crystal Structure of Trisbicyclo(2.2. 1)heptabenzene and Its Effect on Cr-Arene Dynamics.

K. Baldridge, J. Siegel, N. Frank, 1995 .

Partial bond localization in the crystal structure of trisbicyclo[2.2.1]heptabenzene and its effect on Cr-arene dynamics

K. Baldridge, J. Siegel, N. Frank, 1995 .

Synthesis and Properties of 2,3‐Dihydro‐1H‐corannuleno[2,3‐cd]pyridine (=2,3‐Dihydro‐1H‐dibenzo[1,10 : 6,7]fluorantheno[3,4‐cd]pyridine) Derivatives: Heterocyclic peri‐Anellated Corannulenes

K. Baldridge, J. Siegel, R. Steffens, 2000 .

On the Origins of Nonradiative Excited State Relaxation in Aryl Sulfoxides Relevant to Fluorescent Chemosensing.

K. Baldridge, Tosaporn Sattasathuchana, A. Linden, 2016, Journal of the American Chemical Society.

The chemistry of branched condensed phosphates

A. Mayer, K. Baldridge, J. Siegel, 2021, Nature communications.

Reinvestigation of σ-allyl cations: High level Ab initio quantum mechanical predictions

K. Baldridge, J. Siegel, J. Leahy, 1999 .

Accurate ab initio anharmonic force field and heat of formation for silane

Timothy J. Lee, K. Baldridge, Jan M. L. Martin, 1999 .

Multiple versus single pathways in electron transfer in proteins: Influence of protein dynamics and hydrogen bonds

J. Onuchic, K. Baldridge, C. Kobayashi, 2003 .

Enantiopure C5 Pentaindenocorannulenes: Chiral Graphenoid Materials.

K. Baldridge, J. Siegel, Tianjian Guo, 2021, Angewandte Chemie.

The Unusual Photochromic and Hydrochromic Switching Behavior of Cellulose-Embedded 1,8-Naphthalimide-Viologen Derivatives in the Solid-State.

M. A. Olson, K. Baldridge, H. Di, 2021, Chemistry.

Modulating the Lewis acidity of boron using a photoswitch.

K. Baldridge, N. Branda, Vincent Lemieux, 2008, Angewandte Chemie.

Decakis(arylthio)corannulenes: Transferable Photochemical and Redox Parameters and Photovoltaic Device Performance

K. Baldridge, L. Echegoyen, J. Siegel, 2017 .

An Efficient Analytic Approach for Calculation of Multi-Dimensional Franck-Condon Factors and Associated Photoelectron Spectra.

Kim K. Baldridge, Riccardo Murri, Tosaporn Sattasathuchana, 2017, Journal of chemical theory and computation.

Synthesis and crystal structure of a silyl-stabilized allyl cation formed by disruption of an arene by a protonation-hydrosilylation sequence.

K. Baldridge, C. Reed, J. Siegel, 2009, Angewandte Chemie.

Of graphs and graphenes: molecular design and chemical studies of aromatic compounds.

Kim K Baldridge, Jay S Siegel, K. Baldridge, 2013, Angewandte Chemie.

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1988 .

Chemistry at the alkyne-carbene intersection: a metallacyclobutene-η3-vinylcarbene equilibration.

K. Baldridge, A. Rheingold, C. Moore, 2013, Journal of the American Chemical Society.

Pauli Repulsion Versus van der Waals: Interaction of Indenocorannulene with a Cu(111) Surface.

K. Baldridge, K. Ernst, J. Siegel, 2017, The journal of physical chemistry. B.

Quadruple Anionic Buckybowls by Solid-State Chemistry of Corannulene and Cesium

G. Koller, K. Baldridge, K. Ernst, 2013, Journal of the American Chemical Society.

Deploying Scientific Applications to the PRAGMA Grid Testbed: Strategies and Lessons

David Abramson, Haruki Nakamura, Susumu Date, 2006, Sixth IEEE International Symposium on Cluster Computing and the Grid (CCGRID'06).

Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems

A. D. Bain, K. Baldridge, V. Jonas, 2000 .

Molecular design, chemical synthesis, kinetic studies, calculations, and biological studies of novel enediynes equipped with triggering, detection, and deactivating devices. Model dynemicin A epoxide and cis-diol systems

K. Nicolaou, K. Baldridge, J. Siegel, 1993 .

Quantum chemical prediction of the 13C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects

K. Baldridge, J. Siegel, 2008 .

Synthesis and Acidity of 5-(m-Terphenyl-2'-yl)-1H-tetrazoles: Evidence for an Enhanced Polar-π Effect Compared to Carboxylic Acids.

K. Baldridge, J. Siegel, Yongsak Sritana-anant, 2021, Journal of medicinal chemistry.

Through-space interactions in enshrouded m-terphenylsilanes†

K. Baldridge, J. Siegel, Simon Duttwyler, 2014 .

Ring-strain effects on the oxidation potential of enediynes and enediyne complexes.

K. Baldridge, Daniel R Fandrick, P. Gantzel, 2003, Organic & biomolecular chemistry.

Correlation of Empirical δ(TMS) and Absolute NMR Chemical Shifts Predicted by ab Initio Computations

Kim K. Baldridge, Jay S. Siegel, K. Baldridge, 1999 .

Electron transport and optical properties of curved aromatics

Kim K. Baldridge, Jay S. Siegel, Laura Zoppi, 2013 .

Tuning electron transport through functionalized C20H10 molecular junctions.

A. Ferretti, K. Baldridge, L. Zoppi, 2015, Journal of chemical theory and computation.

DFT-based Green's function pathways model for prediction of bridge-mediated electronic coupling.

K. Baldridge, Laura Berstis, 2015, Physical chemistry chemical physics : PCCP.

Thermal decomposition of methanethiol and ethanethiol

M. Gordon, K. Baldridge, D. E. Johnson, 1987 .

Versatile hydrochromic fluorescent materials based on a 1,8-naphthalimide integrated fluorophore-receptor system

M. A. Olson, K. Baldridge, N. Finney, 2019, Journal of Materials Chemistry C.

Direct experimental evaluation of charge scheme performance by a molecular charge-meter.

A. Scherz, K. Baldridge, R. Yerushalmi, 2004, Journal of the American Chemical Society.

Interconversion and Reactions of In- and Out-Isomers of a Triarylphosphine-Containing Cyclophane

K. Baldridge, Yen‐Ting Chen, R. Pascal, 1999 .

Structure-property relationships of curved aromatic materials from first principles.

Laura Zoppi, Layla Martin-Samos, Kim K Baldridge, 2014, Accounts of chemical research.

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.

M. A. Olson, K. Baldridge, L. Roch, 2018, Soft matter.

Parameter scan of an effective group difference pseudopotential using grid computing

David Abramson, Kim K. Baldridge, Wibke Sudholt, 2009, New Generation Computing.

Opal: SimpleWeb Services Wrappers for Scientific Applications

Kim K. Baldridge, Karan Bhatia, Sriram Krishnan, 2006, 2006 IEEE International Conference on Web Services (ICWS'06).

Scientific Workflow Infrastructure for Computational Chemistry on the Grid

Kim K. Baldridge, Ilkay Altintas, Wibke Sudholt, 2006, International Conference on Computational Science.

A Dynamic Data Driven Grid System for Intra-operative Image Guided Neurosurgery

Simon K. Warfield, Kim K. Baldridge, Amitava Majumdar, 2005, International Conference on Computational Science.

Applying Grid Computing to the Parameter Sweep of a Group Difference Pseudopotential

David Abramson, Kim K. Baldridge, Wibke Sudholt, 2004, International Conference on Computational Science.

From charge‐transfer excitations to charge‐transport phenomena in organic molecular crystals

K. Baldridge, L. Zoppi, 2018 .

Reversible Phasenübergänge in Buckybowl‐Monoschichten

K. Baldridge, K. Ernst, J. Siegel, 2009 .

Reversible phase transitions in a buckybowl monolayer.

K. Baldridge, K. Ernst, J. Siegel, 2009, Angewandte Chemie.

Involvement of aryl hydrocarbon receptor in the cytotoxicity of corannulene and its derivatives.

K. Baldridge, J. Siegel, Jianhui Huang, 2019, Toxicology letters.

A Flexible Grid Framework for Automatic Protein-Ligand Docking

David Abramson, Kim K. Baldridge, Thomas C. Peachey, 2006, 2006 Second IEEE International Conference on e-Science and Grid Computing (e-Science'06).

Exploring biomolecular machines: energy landscape control of biological reactions

J. Onuchic, O. Miyashita, P. Jennings, 2006, Philosophical Transactions of the Royal Society B: Biological Sciences.

Parallel implementation of semiempirical quantum methods for the Intel platforms

Kim K. Baldridge, K. Baldridge, 1996 .

On ERI sorting for SIMD execution of large-scale Hartree-Fock SCF

David Abramson, Tirath Ramdas, Gregory K. Egan, 2008, Comput. Phys. Commun..

Towards a special-purpose computer for Hartree–Fock computations

Tirath Ramdas, Gregory K. Egan, Kim K. Baldridge, 2008 .

Converting massive TLP to DLP: a special-purpose processor for molecular orbital computations

David Abramson, Tirath Ramdas, Gregory K. Egan, 2007, CF '07.

Balancing steric and electronic factors in push-pull benzenes: an ab initio study on the molecular structure of 1,3,5-triamino-2,4,6-trinitrobenzene and related compounds

K. Baldridge, J. Siegel, 1993 .

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Kim K. Baldridge, Sergio Rampino, Attila Tajti, 2014, J. Comput. Chem..

Mutual control of axial and equatorial ligands: model studies with [Ni]-bacteriochlorophyll-a.

A. Scherz, K. Baldridge, R. Yerushalmi, 2002, Journal of the American Chemical Society.

Bond Fixation in a [14]Annulene: Synthesis, Characterization, and ab Initio Computations of Furan Adducts of Dimethyldihydropyrene

R. H. Mitchell, K. Baldridge, J. Siegel, 1996 .

Bond alternation in triannelated benzenes: dissection of cyclic .pi. from Mills-Nixon effects

K. Baldridge, J. Siegel, 1992 .

Bond Alternation in Triannelated Benzenes: Dissection of Cyclic π from “Mills‐Nixon” Effects.

K. Baldridge, J. Siegel, 1993 .

Indenocorannulene-Based Materials: Effect of Solid-State Packing and Intermolecular Interactions on Optoelectronic Properties

Kim K. Baldridge, Jay S. Siegel, Laura Zoppi, 2017 .

Buckybowl superatom states: a unique route for electron transport?

K. Baldridge, L. Martin-Samos, L. Zoppi, 2015, Physical chemistry chemical physics : PCCP.

Uncatalyzed Peptide Bond Formation In the Gas Phase

Mark S. Gordon, Kim K. Baldridge, Jan H. Jensen, 1992 .

Stereoselectivity and expanded substrate scope of an engineered PLP-dependent aldolase.

Donald Hilvert, Kim K Baldridge, Celine Amoreira, 2006, Angewandte Chemie.

National Biomedical Computation Resource ( NBCR ) : Developing End-to-End Cyberinfrastructure for Multiscale Modeling in Biomedical Research

Nathan A. Baker, Wilfred W. Li, Mark Ellisman, 2006 .

ERI sorting for emerging processor architectures

David Abramson, Tirath Ramdas, Gregory K. Egan, 2009, Comput. Phys. Commun..

Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals

David Abramson, Tirath Ramdas, Gregory K. Egan, 2008 .

Correction: Boronic esters of corannulene: potential building blocks toward icosahedral supramolecules

K. Baldridge, J. Siegel, A. Linden, 2015 .

The effects of solvent screening in quantum mechanical calculations in protein systems

Kim K. Baldridge, Arnold T. Hagler, R. Fine, 1994, J. Comput. Chem..

Multithreaded shared memory parallel implementation of the electronic structure code GAMESS

Kim K. Baldridge, Barry Bolding, K. Baldridge, 2000 .

Effect of molecular packing on corannulene-based materials electroluminescence.

Laura Zoppi, Layla Martin-Samos, Kim K Baldridge, 2011, Journal of the American Chemical Society.

Five-Fold Symmetry and 2D Crystallization: Self-Assembly of the Buckybowl Pentaindenocorannulene on a Cu(100) Surface.

K. Baldridge, K. Ernst, J. Siegel, 2019, Chemistry.

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons.

K. Baldridge, R. Peverati, 2010, Journal of chemical theory and computation.

Application of grid computing to parameter sweeps and optimizations in molecular modeling

David Abramson, Kim K. Baldridge, Wibke Sudholt, 2005, Future Gener. Comput. Syst..

Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HCl

Mark S. Gordon, Kim K. Baldridge, Donald G. Truhlar, 1989 .

Cooperative Weak Dispersive Interactions Actuate Catalysis in a Shape-Selective Abiological Racemase

K. Baldridge, Michal Juríček, O. Blacque, 2022, Journal of the American Chemical Society.

Thermodynamic and Computational Studies on the Binding of p53‐Derived Peptides and Peptidomimetic Inhibitors to HDM2

J. A. Robinson, K. Baldridge, Anja Grässlin, 2009, Chembiochem : a European journal of chemical biology.

Defined-sector explicit solvent in the continuum model approach for computational prediction of pK a

K. Baldridge, Rebecca Abramson, 2012 .

Incorporation of middleware and grid technologies to enhance usability in Computational Chemistry applications

Kim K. Baldridge, Karan Bhatia, Federico D. Sacerdoti, 2004, Future Gener. Comput. Syst..

Stereoselective coordination of C5-symmetric corannulene derivatives with an enantiomerically pure [Rh(I)(nbd*)] metal complex.

K. Baldridge, J. Siegel, A. Linden, 2011, Angewandte Chemie.

Synthesis and crystal structure of a silyl-stabilized allyl cation formed by disruption of an arene by a protonation-hydrosilylation sequence.

K. Baldridge, C. Reed, J. Siegel, 2009, Angewandte Chemie.

Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4

Timothy J. Lee, K. Baldridge, Jan M. L. Martin, 1999, physics/9906037.

Applications of Parallel GAMESS

Mark S. Gordon, Michael W. Schmidt, Kim K. Baldridge, 1995 .

Synthesis, structure, and isomerization of decapentynylcorannulene: enediyne cyclization/interconversion of C(40)R(10) isomers.

K. Baldridge, J. Siegel, A. Linden, 2007, Journal of the American Chemical Society.

Dispersion-Corrected Spin-Component-Scaled Double-Hybrid Density Functional Theory: Implementation and Performance for Non-covalent Interactions.

K. Baldridge, L. Roch, 2017, Journal of chemical theory and computation.

Quadruple Anionic Buckybowls by Solid-State Chemistry of Corannulene and Cesium

G. Koller, K. Baldridge, K. Ernst, 2013, Journal of the American Chemical Society.

Pentagonal tiling with buckybowls: pentamethylcorannulene on Cu(111).

K. Baldridge, K. Ernst, J. Siegel, 2012, Physical chemistry chemical physics : PCCP.

C-F activation of fluorobenzene by silylium carboranes: evidence for incipient phenyl cation reactivity.

K. Baldridge, F. Tham, C. Reed, 2010, Angewandte Chemie.

Synthesis, structure, and dynamics of endo-(starphenylene)chromium tricarbonyl derivatives: observation of metal-arene migration and hindered metal-tripod rotation

M. Nambu, K. Baldridge, J. Siegel, 1993 .

A Framework for the Design and Reuse of Grid Workflows

Bertram Ludäscher, Kim K. Baldridge, Ilkay Altintas, 2004, SAG.

The Computational Chemistry Prototyping Environment

Kim K. Baldridge, Ilkay Altintas, Karan Bhatia, 2005, Proceedings of the IEEE.

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.

K. Baldridge, L. Roch, Hui-Fang Cui, 2018, Soft matter.