Christopher J. Cramer - Publications

Affiliations: 
Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical Chemistry, Molecular Modeling, Computational Chemistry, Structure, Reactivity, and Mechanism
Website:
http://www.chem.umn.edu/directory/faculty.lasso?serial=404

288 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Elwell CE, Mandal M, Bouchey CJ, Que L, Cramer CJ, Tolman WB. Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuOCR] Cores. Inorganic Chemistry. PMID 31710477 DOI: 10.1021/acs.inorgchem.9b02293  0.6
2019 Simons MC, Vitillo JG, Babucci M, Hoffman AS, Boubnov A, Beauvais ML, Chen Z, Cramer CJ, Chapman KW, Bare SR, Gates BC, Lu CC, Gagliardi L, Bhan A. Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. Journal of the American Chemical Society. PMID 31670511 DOI: 10.1021/jacs.9b08686  1
2019 Mandal M, Elwell CE, Bouchey CJ, Zerk TJ, Tolman WB, Cramer CJ. Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer? Journal of the American Chemical Society. PMID 31617707 DOI: 10.1021/jacs.9b08109  0.6
2019 Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L. Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. The Journal of Physical Chemistry Letters. PMID 31429583 DOI: 10.1021/acs.jpclett.9b02077  1
2019 Zheng J, Ye J, Ortuño MA, Fulton JL, Gutiérrez OY, Camaioni DM, Motkuri RK, Li Z, Webber TE, Mehdi BL, Browning ND, Penn RL, Farha OK, Hupp JT, Truhlar D, ... Cramer CJ, et al. Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework. Journal of the American Chemical Society. PMID 31117650 DOI: 10.1021/jacs.9b02902  0.84
2019 Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N. A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. The Journal of Chemical Physics. 150: 104103. PMID 30876354 DOI: 10.1063/1.5061746  1
2019 Harkins RP, Cramer CJ, Gladfelter WL. Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes. The Journal of Physical Chemistry. A. PMID 30746944 DOI: 10.1021/acs.jpca.8b12072  0.4
2018 Islamoglu T, Ray D, Li P, Majewski MB, Akpinar I, Zhang X, Cramer CJ, Gagliardi L, Farha OK. From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks. Inorganic Chemistry. PMID 30299939 DOI: 10.1021/acs.inorgchem.8b01748  1
2018 Engelage E, Schulz N, Heinen F, Huber SM, Truhlar D, Cramer C. Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30152113 DOI: 10.1002/chem.201803652  0.68
2018 Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT. Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. Journal of the American Chemical Society. PMID 30141922 DOI: 10.1021/jacs.8b06006  1
2018 Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/acs.chemrev.8b00193  1
2018 Goswami S, Ray D, Otake KI, Kung CW, Garibay SJ, Islamoglu T, Atilgan A, Cui Y, Cramer CJ, Farha OK, Hupp JT. A porous, electrically conductive hexa-zirconium(iv) metal-organic framework. Chemical Science. 9: 4477-4482. PMID 29896389 DOI: 10.1039/c8sc00961a  0.44
2018 Macaranas JA, Luke AM, Mandal M, Neisen BD, Marell DJ, Cramer CJ, Tolman WB. Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations. Inorganic Chemistry. PMID 29485872 DOI: 10.1021/acs.inorgchem.8b00250  0.72
2018 Yang D, Ortuño MA, Bernales V, Cramer CJ, Gagliardi L, Gates BC. Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction. Journal of the American Chemical Society. PMID 29458253 DOI: 10.1021/jacs.7b13330  1
2018 Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/acscentsci.7b00500  1
2018 Ortuño MA, Dereli B, Chiaie KRD, Biernesser AB, Qi M, Byers JA, Cramer CJ. The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ε-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes. Inorganic Chemistry. PMID 29381341 DOI: 10.1021/acs.inorgchem.7b02964  0.6
2018 Purvis LJ, Gu X, Ghosh S, Zhang Z, Cramer CJ, Douglas CJ. Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes. The Journal of Organic Chemistry. PMID 29357664 DOI: 10.1021/acs.joc.7b02756  0.84
2017 Momeni MR, Pahls DR, Yang D, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes". Journal of the American Chemical Society. PMID 29215280 DOI: 10.1021/jacs.7b02871  1
2017 Kim IS, Li Z, Zheng J, Platero-Prats AE, Mavrandonakis A, Pellizzeri S, Ferrandon M, Vjunov A, Gallington LC, Webber T, Vermeulen NA, Penn RL, Getman RB, Cramer CJ, Chapman KW, et al. Sinter-Resistant Platinum Catalyst Supported by Metal-Organic Framework. Angewandte Chemie (International Ed. in English). PMID 29205697 DOI: 10.1002/anie.201708092  0.44
2017 Stasiw DE, Luke AM, Rosen T, League AB, Mandal M, Neisen BD, Cramer CJ, Kol M, Tolman WB. Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts. Inorganic Chemistry. PMID 29116765 DOI: 10.1021/acs.inorgchem.7b02544  0.6
2017 Fieser ME, Sanford MJ, Mitchell LA, Dunbar CR, Mandal M, Van Zee NJ, Urness DM, Cramer CJ, Coates GW, Tolman WB. Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System. Journal of the American Chemical Society. PMID 28984455 DOI: 10.1021/jacs.7b09079  0.6
2017 Bowman DN, Asher JC, Fischer SA, Cramer CJ, Govind N. Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 28975162 DOI: 10.1039/c7cp04567k  0.56
2017 Ghosh S, Andersen A, Gagliardi L, Cramer CJ, Govind N. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. Journal of Chemical Theory and Computation. PMID 28813603 DOI: 10.1021/acs.jctc.7b00618  1
2017 Pahls DR, Ortuño MA, Winegar PH, Cramer CJ, Gagliardi L. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. Inorganic Chemistry. PMID 28742330 DOI: 10.1021/acs.inorgchem.7b01334  1
2017 Ortuño MA, Cramer CJ. Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States. The Journal of Physical Chemistry. A. PMID 28703600 DOI: 10.1021/acs.jpca.7b06032  0.6
2017 Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, ... ... Cramer CJ, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/jacs.7b04997  1
2017 Ikuno T, Zheng J, Vjunov A, Sanchez-Sanchez M, Ortuño MA, Pahls D, Fulton JL, Camaioni DM, Li Z, Ray D, Mehdi BL, Browning ND, Farha OK, Hupp JT, Cramer CJ, et al. Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal-organic framework. Journal of the American Chemical Society. PMID 28613861 DOI: 10.1021/jacs.7b02936  1
2017 Yang D, Momeni MR, Demir H, Pahls DR, Rimoldi M, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gates BC, Gagliardi L. Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium. Faraday Discussions. PMID 28613317 DOI: 10.1039/c7fd00031f  1
2017 Goswami S, Miller CE, Logsdon JL, Buru CT, Wu YL, Bowman DN, Islamoglu T, Asiri AM, Cramer CJ, Wasielewski MR, Hupp JT, Farha OK. Atomistic Approach towards Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy Chalcogen Containing PCN-57-Analogues. Acs Applied Materials & Interfaces. PMID 28562000 DOI: 10.1021/acsami.7b07055  0.44
2017 Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/c6sc05036k  1
2017 Bernales V, Yang D, Yu J, Gümüşlü G, Cramer CJ, Gates BC, Gagliardi L. Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. Acs Applied Materials & Interfaces. PMID 28537379 DOI: 10.1021/acsami.7b03858  1
2017 Verma P, Varga Z, Klein JEMN, Cramer CJ, Que L, Truhlar DG. Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 28484765 DOI: 10.1039/c7cp01263b  0.84
2017 Li Z, Peters AW, Bernales V, Ortuño MA, Schweitzer NM, DeStefano MR, Gallington LC, Platero-Prats AE, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature. Acs Central Science. 3: 31-38. PMID 28149950 DOI: 10.1021/acscentsci.6b00290  1
2017 Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C, Gagliardi L. Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. The Journal of Physical Chemistry. A. PMID 28128563 DOI: 10.1021/acs.jpca.6b10933  1
2016 Macaranas JA, Fieser ME, Luke AM, Mandal M, Cramer CJ, Tolman WB. Correction to Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes. Inorganic Chemistry. PMID 28029242 DOI: 10.1021/acs.inorgchem.6b03059  0.6
2016 Stasiw DE, Mandal M, Neisen BD, Mitchell LA, Cramer CJ, Tolman WB. Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone. Inorganic Chemistry. PMID 28005338 DOI: 10.1021/acs.inorgchem.6b02849  0.6
2016 Gimbert-Suriñach C, Moonshiram D, Francàs L, Planas N, Bernales V, Bozoglian F, Guda A, Mognon L, López I, Hoque MA, Gagliardi L, Cramer CJ, Llobet A. Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. Journal of the American Chemical Society. 138: 15291-15294. PMID 27933924 DOI: 10.1021/jacs.6b08532  1
2016 Yang D, Bernales V, Islamoglu T, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr6 nodes of UiO-66 and NU-1000. Journal of the American Chemical Society. PMID 27792873 DOI: 10.1021/jacs.6b08273  1
2016 Noh H, Cui Y, Peters AW, Pahls DR, Ortuño MA, Vermeulen NA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation. Journal of the American Chemical Society. PMID 27779867 DOI: 10.1021/jacs.6b08898  1
2016 Ortuño MA, Dereli B, Cramer CJ. Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride. Inorganic Chemistry. PMID 27077600 DOI: 10.1021/acs.inorgchem.5b02664  0.6
2016 Taherinia D, Smith CE, Ghosh S, Odoh SO, Balhorn L, Gagliardi L, Cramer CJ, Frisbie CD. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally-Assisted Polaron Tunneling. Acs Nano. PMID 27017971 DOI: 10.1021/acsnano.5b08126  1
2016 Fischer SA, Cramer CJ, Govind N. Excited State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine. The Journal of Physical Chemistry Letters. PMID 27007445 DOI: 10.1021/acs.jpclett.6b00282  1
2016 Platero-Prats AE, Mavrandonakis A, Gallington LC, Liu Y, Hupp JT, Farha OK, Cramer CJ, Chapman KW. Structural transitions of the metal-oxide nodes within metal-organic frameworks: On the local structures of NU-1000 and UiO-66. Journal of the American Chemical Society. PMID 26926342 DOI: 10.1021/jacs.6b00069  0.44
2016 Beyzavi MH, Vermeulen NA, Howarth AJ, Tussupbayev S, League AB, Schweitzer NM, Gallagher JR, Platero-Prats AE, Hafezi N, Sarjeant AA, Miller JT, Chapman KW, Stoddart JF, Cramer CJ, Hupp JT, et al. Correction to "A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst". Journal of the American Chemical Society. PMID 26924045 DOI: 10.1021/jacs.6b01451  0.56
2016 Marlier EE, Macaranas JA, Marell DJ, Dunbar CR, Johnson MA, DePorre Y, Miranda MO, Neisen BD, Cramer CJ, Hillmyer MA, Tolman WB. Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations. Acs Catalysis. 6: 1215-1224. PMID 26900488 DOI: 10.1021/acscatal.5b02607  0.72
2016 Li Z, Schweitzer NM, League AB, Bernales V, Peters AW, Getsoian AB, Wang TC, Miller JT, Vjunov A, Fulton JL, Lercher JA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. Journal of the American Chemical Society. PMID 26836273 DOI: 10.1021/jacs.5b12515  1
2016 Marlier EE, MacAranas JA, Marell DJ, Dunbar CR, Johnson MA, DePorre Y, Miranda MO, Neisen BD, Cramer CJ, Hillmyer MA, Tolman WB. Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations Acs Catalysis. 6: 1215-1224. DOI: 10.1021/acscatal.5b02607  1
2016 Yang D, Odoh SO, Borycz J, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts Acs Catalysis. 6: 235-247. DOI: 10.1021/acscatal.5b02243  1
2015 Dhar D, Yee GM, Spaeth AD, Boyce DW, Zhang H, Dereli B, Cramer CJ, Tolman WB. Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation. Journal of the American Chemical Society. PMID 26693733 DOI: 10.1021/jacs.5b10985  1
2015 Klet RC, Tussupbayev S, Borycz J, Gallagher JR, Stalzer MM, Miller JT, Gagliardi L, Hupp JT, Marks TJ, Cramer CJ, Delferro M, Farha OK. Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 26652625 DOI: 10.1021/jacs.5b11350  1
2015 Tussupbayev S, Govind N, Lopata K, Cramer CJ. Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States. Journal of Chemical Theory and Computation. 11: 1102-9. PMID 26579760 DOI: 10.1021/ct500763y  0.56
2015 Fischer SA, Cramer CJ, Govind N. Excited State Absorption from Real-Time Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation. 11: 4294-303. PMID 26575924 DOI: 10.1021/acs.jctc.5b00473  1
2015 Smith CE, Odoh SO, Ghosh S, Gagliardi L, Cramer CJ, Frisbie CD. Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. Journal of the American Chemical Society. PMID 26575438 DOI: 10.1021/jacs.5b07400  1
2015 Li G, Govind N, Ratner MA, Cramer CJ, Gagliardi L. Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. The Journal of Physical Chemistry Letters. PMID 26554424 DOI: 10.1021/acs.jpclett.5b02154  1
2015 Fortman DJ, Brutman JP, Cramer CJ, Hillmyer MA, Dichtel WR. Mechanically-Activated, Catalyst-Free Polyhydroxyurethane Vitrimers. Journal of the American Chemical Society. PMID 26495769 DOI: 10.1021/jacs.5b08084  1
2015 Beyzavi MH, Vermeulen NA, Howarth AJ, Tussupbayev S, League AB, Schweitzer NM, Gallagher JR, Platero-Prats AE, Hafezi N, Sarjeant AA, Miller JT, Chapman KW, Stoddart JF, Cramer CJ, Hupp JT, et al. A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst. Journal of the American Chemical Society. 137: 13624-31. PMID 26434603 DOI: 10.1021/jacs.5b08440  1
2015 Marell DJ, Furan LR, Woods BP, Lei X, Bendelsmith AJ, Cramer CJ, Hoye TR, Kuwata KT. Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction. The Journal of Organic Chemistry. PMID 26270857 DOI: 10.1021/acs.joc.5b01356  0.72
2015 Fischer SA, Ueltschi TW, El-Khoury PZ, Mifflin AL, Hess WP, Wang H, Cramer CJ, Govind N. Infrared and Raman Spectroscopy from ab initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study. The Journal of Physical Chemistry. B. PMID 26222601 DOI: 10.1021/acs.jpcb.5b03323  1
2015 Rivard BS, Rogers MS, Marell DJ, Neibergall MB, Chakrabarty S, Cramer CJ, Lipscomb JD. Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase. Biochemistry. 54: 4652-64. PMID 26154836 DOI: 10.1021/acs.biochem.5b00573  1
2015 Yang D, Odoh SO, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes. Journal of the American Chemical Society. 137: 7391-6. PMID 25990021 DOI: 10.1021/jacs.5b02956  1
2015 Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chemical Reviews. 115: 6051-111. PMID 25872949 DOI: 10.1021/cr500551h  1
2015 Mondloch JE, Katz MJ, Isley WC, Ghosh P, Liao P, Bury W, Wagner GW, Hall MG, DeCoste JB, Peterson GW, Snurr RQ, Cramer CJ, Hupp JT, Farha OK. Destruction of chemical warfare agents using metal-organic frameworks. Nature Materials. 14: 512-6. PMID 25774952 DOI: 10.1038/nmat4238  1
2015 Marenich AV, Cramer CJ, Truhlar DG. Electronic absorption spectra and solvatochromic shifts by the vertical excitation model: solvated clusters and molecular dynamics sampling. The Journal of Physical Chemistry. B. 119: 958-67. PMID 25159827 DOI: 10.1021/jp506293w  1
2015 Wang X, Isley WC, Salido SI, Sun Z, Song L, Tsai KH, Cramer CJ, Dorn HC. Optimization and prediction of the electron-nuclear dipolar and scalar interaction in 1H and 13C liquid state dynamic nuclear polarization Chemical Science. 6: 6482-6495. DOI: 10.1039/c5sc02499d  1
2015 Tussupbayev S, Govind N, Lopata K, Cramer CJ. Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states Journal of Chemical Theory and Computation. 11: 1102-1109. DOI: 10.1021/ct500763y  1
2015 Olson EJ, Isley WC, Brennan JE, Cramer CJ, Bühlmann P. Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media Journal of Physical Chemistry C. 119: 13088-13097. DOI: 10.1021/acs.jpcc.5b02840  1
2015 Kim IS, Borycz J, Platero-Prats AE, Tussupbayev S, Wang TC, Farha OK, Hupp JT, Gagliardi L, Chapman KW, Cramer CJ, Martinson ABF. Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition Chemistry of Materials. 27: 4772-4778. DOI: 10.1021/acs.chemmater.5b01560  1
2015 Hirahara M, Hakamata T, League AB, Ertem MZ, Takahashi K, Nagai S, Inaba K, Yamazaki H, Saito K, Yui T, Cramer CJ, Yagi M. Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes European Journal of Inorganic Chemistry. 2015: 3892-3903. DOI: 10.1002/ejic.201500642  1
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000. The Journal of Physical Chemistry Letters. 5: 3716-23. PMID 26278741 DOI: 10.1021/jz501899j  1
2014 Beyzavi MH, Klet RC, Tussupbayev S, Borycz J, Vermeulen NA, Cramer CJ, Stoddart JF, Hupp JT, Farha OK. A hafnium-based metal-organic framework as an efficient and multifunctional catalyst for facile CO2 fixation and regioselective and enantioretentive epoxide activation. Journal of the American Chemical Society. 136: 15861-4. PMID 25357020 DOI: 10.1021/ja508626n  1
2014 Ronson TK, League AB, Gagliardi L, Cramer CJ, Nitschke JR. Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding. Journal of the American Chemical Society. 136: 15615-24. PMID 25350568 DOI: 10.1021/ja507617h  1
2014 Willoughby PH, Niu D, Wang T, Haj MK, Cramer CJ, Hoye TR. Mechanism of the reactions of alcohols with o-benzynes. Journal of the American Chemical Society. 136: 13657-65. PMID 25232890 DOI: 10.1021/ja502595m  0.72
2014 Martinez H, Hillmyer MA, Cramer CJ. Factors controlling selectivity in the ring-opening metathesis polymerization of 3-substituted cyclooctenes by monoaryloxide pyrrolide imido alkylidene (MAP) catalysts. The Journal of Organic Chemistry. 79: 11940-8. PMID 25157629 DOI: 10.1021/jo501732q  1
2014 Sadowsky D, McNeill K, Cramer CJ. Dehalogenation of aromatics by nucleophilic aromatic substitution. Environmental Science & Technology. 48: 10904-11. PMID 25133312 DOI: 10.1021/es5028822  1
2014 Wrass JP, Sadowsky D, Bloomgren KM, Cramer CJ, Phillips JA. Quantum chemical and matrix-IR characterization of CH3CN-BCl3: a complex with two distinct minima along the B-N bond potential. Physical Chemistry Chemical Physics : Pccp. 16: 16480-91. PMID 24984763 DOI: 10.1039/c4cp01495b  1
2014 Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical Chemistry Chemical Physics : Pccp. 16: 15068-106. PMID 24958074 DOI: 10.1039/c4cp01572j  1
2014 Meyer AH, Dybala-Defratyka A, Alaimo PJ, Geronimo I, Sanchez AD, Cramer CJ, Elsner M. Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer. Dalton Transactions (Cambridge, England : 2003). 43: 12175-86. PMID 24851834 DOI: 10.1039/c4dt00891j  1
2014 Halvagar MR, Solntsev PV, Lim H, Hedman B, Hodgson KO, Solomon EI, Cramer CJ, Tolman WB. Hydroxo-bridged dicopper(II,III) and -(III,III) complexes: models for putative intermediates in oxidation catalysis. Journal of the American Chemical Society. 136: 7269-72. PMID 24821432 DOI: 10.1021/ja503629r  1
2014 Isley WC, Zarra S, Carlson RK, Bilbeisi RA, Ronson TK, Nitschke JR, Gagliardi L, Cramer CJ. Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems. Physical Chemistry Chemical Physics : Pccp. 16: 10620-8. PMID 24752730 DOI: 10.1039/c4cp01478b  1
2014 Meng W, League AB, Ronson TK, Clegg JK, Isley WC, Semrouni D, Gagliardi L, Cramer CJ, Nitschke JR. Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. Journal of the American Chemical Society. 136: 3972-80. PMID 24446911 DOI: 10.1021/ja412964r  1
2014 Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/ja4102979  1
2014 López I, Ertem MZ, Maji S, Benet-Buchholz J, Keidel A, Kuhlmann U, Hildebrandt P, Cramer CJ, Batista VS, Llobet A. A self-improved water-oxidation catalyst: is one site really enough? Angewandte Chemie (International Ed. in English). 53: 205-9. PMID 24259487 DOI: 10.1002/anie.201307509  1
2014 Gao J, Jankiewicz BJ, Reece J, Sheng H, Cramer CJ, Nash JJ, Kenttämaa HI. On the factors that control the reactivity of meta-benzynes Chemical Science. 5: 2205-2215. DOI: 10.1039/c4sc00194j  1
2014 Winikoff SG, Cramer CJ. Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions Catalysis Science and Technology. 4: 2484-2489. DOI: 10.1039/c4cy00500g  1
2014 Angeles-Boza AM, Ertem MZ, Sarma R, Ibañez CH, Maji S, Llobet A, Cramer CJ, Roth JP. Competitive oxygen-18 kinetic isotope effects expose O-O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes Chemical Science. 5: 1141-1152. DOI: 10.1039/c3sc51919h  1
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the proton topology of the Zr6-based metal-organic framework NU-1000 Journal of Physical Chemistry Letters. 5: 3716-3723. DOI: 10.1021/jz501899j  1
2014 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications Journal of Physical Chemistry C. 118: 24730-24740. DOI: 10.1021/jp504147s  1
2014 Semrouni D, Cramer CJ, Gagliardi L. AMOEBA force field parameterization of the azabenzenes Theoretical Chemistry Accounts. 134. DOI: 10.1007/s00214-014-1590-6  1
2014 Cramer CJ. Saying farewell and welcoming new leadership Theoretical Chemistry Accounts. 133. DOI: 10.1007/s00214-014-1573-7  1
2014 Miró P, Ertem MZ, Gagliardi L, Cramer CJ. Quantum Chemical Characterization of Water Oxidation Catalysts Molecular Water Oxidation Catalysis: a Key Topic For New Sustainable Energy Conversion Schemes. 233-255. DOI: 10.1002/9781118698648.ch12  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized Born Solvation Model SM12. Journal of Chemical Theory and Computation. 9: 609-20. PMID 26589059 DOI: 10.1021/ct300900e  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability. Journal of Chemical Theory and Computation. 9: 3649-59. PMID 26584118 DOI: 10.1021/ct400329u  1
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/ct400237r  1
2013 Tehranchi J, Donoghue PJ, Cramer CJ, Tolman WB. Reactivity of (Dicarboxamide)M(II)-OH (M = Cu, Ni) Complexes: Reaction with Acetonitrile to Yield M(II)-Cyanomethides. European Journal of Inorganic Chemistry. 2013. PMID 24415908 DOI: 10.1002/ejic.201300328  1
2013 Sadowsky D, McNeill K, Cramer CJ. Thermochemical factors affecting the dehalogenation of aromatics. Environmental Science & Technology. 47: 14194-203. PMID 24237268 DOI: 10.1021/es404033y  1
2013 Miranda MO, DePorre Y, Vazquez-Lima H, Johnson MA, Marell DJ, Cramer CJ, Tolman WB. Understanding the mechanism of polymerization of ε-caprolactone catalyzed by aluminum salen complexes. Inorganic Chemistry. 52: 13692-701. PMID 24219558 DOI: 10.1021/ic402255m  1
2013 McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85. PMID 23831584 DOI: 10.1039/c3cp51762d  1
2013 Suess AM, Ertem MZ, Cramer CJ, Stahl SS. Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic C-H oxidation. Journal of the American Chemical Society. 135: 9797-804. PMID 23750607 DOI: 10.1021/ja4026424  1
2013 Hirahara M, Ertem MZ, Komi M, Yamazaki H, Cramer CJ, Yagi M. Mechanisms of photoisomerization and water-oxidation catalysis of mononuclear ruthenium(II) monoaquo complexes. Inorganic Chemistry. 52: 6354-64. PMID 23687912 DOI: 10.1021/ic400054k  1
2013 Vlaisavljevich B, Miró P, Ma D, Sigmon GE, Burns PC, Cramer CJ, Gagliardi L. Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2937-41. PMID 23362171 DOI: 10.1002/chem.201204149  1
2013 Miró P, Cramer CJ. Water clusters to nanodrops: a tight-binding density functional study. Physical Chemistry Chemical Physics : Pccp. 15: 1837-43. PMID 23247323 DOI: 10.1039/c2cp43305b  1
2013 Warner EJ, Cramer CJ, Gladfelter WL. Atomic layer deposition of zinc oxide: Understanding the reactions of ozone with diethylzinc Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 31. DOI: 10.1116/1.4806800  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Reduced and quenched polarizabilities of interior atoms in molecules Chemical Science. 4: 2349-2356. DOI: 10.1039/c3sc50242b  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Uniform treatment of solute-solvent dispersion in the ground and excited electronic states of the solute based on a solvation model with state-specific polarizability Journal of Chemical Theory and Computation. 9: 3649-3659. DOI: 10.1021/ct400329u  1
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  1
2013 Marenich AV, Cramer CJ, Truhlar DG. Generalized born solvation model SM12 Journal of Chemical Theory and Computation. 9: 609-620. DOI: 10.1021/ct300900e  1
2013 Ono T, Planas N, Mirõ P, Ertem MZ, Escudero-Adán EC, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes Chemcatchem. 5: 3897-3903. DOI: 10.1002/cctc.201300372  1
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases. Journal of Chemical Theory and Computation. 8: 527-41. PMID 26596602 DOI: 10.1021/ct200866d  1
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models. The Journal of Physical Chemistry Letters. 3: 1437-42. PMID 26285618 DOI: 10.1021/jz300416r  1
2012 Marenich AV, Majumdar A, Lenz M, Cramer CJ, Truhlar DG. Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory. Angewandte Chemie (International Ed. in English). 51: 12810-4. PMID 23161818 DOI: 10.1002/anie.201206012  1
2012 Ertem MZ, Cramer CJ. Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst. Dalton Transactions (Cambridge, England : 2003). 41: 12213-9. PMID 22930182 DOI: 10.1039/c2dt31871g  1
2012 Huber CJ, Anglin TC, Jones BH, Muthu N, Cramer CJ, Massari AM. Vibrational solvatochromism in Vaska's complex adducts. The Journal of Physical Chemistry. A. 116: 9279-86. PMID 22916961 DOI: 10.1021/jp3070536  1
2012 Kunishita A, Ertem MZ, Okubo Y, Tano T, Sugimoto H, Ohkubo K, Fujieda N, Fukuzumi S, Cramer CJ, Itoh S. Active site models for the Cu(A) site of peptidylglycine α-hydroxylating monooxygenase and dopamine β-monooxygenase. Inorganic Chemistry. 51: 9465-80. PMID 22908844 DOI: 10.1021/ic301272h  1
2012 Jeanvoine Y, Miró P, Martelli F, Cramer CJ, Spezia R. Electronic structure and bonding of lanthanoid(III) carbonates. Physical Chemistry Chemical Physics : Pccp. 14: 14822-31. PMID 22907073 DOI: 10.1039/c2cp41996c  1
2012 Miró P, Ling J, Qiu J, Burns PC, Gagliardi L, Cramer CJ. Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorganic Chemistry. 51: 8784-90. PMID 22857707 DOI: 10.1021/ic3005536  1
2012 Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG. Quantum mechanical continuum solvation models for ionic liquids. The Journal of Physical Chemistry. B. 116: 9122-9. PMID 22734466 DOI: 10.1021/jp304365v  1
2012 Schwartz KR, Chitta R, Bohnsack JN, Ceckanowicz DJ, Miró P, Cramer CJ, Mann KR. Effect of axially projected oligothiophene pendants and nitro-functionalized diimine ligands on the lowest excited state in cationic Ir(III) bis-cyclometalates. Inorganic Chemistry. 51: 5082-94. PMID 22515216 DOI: 10.1021/ic202573y  1
2012 Ertem MZ, Cramer CJ, Himo F, Siegbahn PE. N-O bond cleavage mechanism(s) in nitrous oxide reductase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 17: 687-98. PMID 22434248 DOI: 10.1007/s00775-012-0888-x  1
2012 French AD, Johnson GP, Cramer CJ, Csonka GI. Conformational analysis of cellobiose by electronic structure theories. Carbohydrate Research. 350: 68-76. PMID 22265378 DOI: 10.1016/j.carres.2011.12.023  1
2012 Roeser S, Ertem MZ, Cady C, Lomoth R, Benet-Buchholz J, Hammarström L, Sarkar B, Kaim W, Cramer CJ, Llobet A. Synthesis, structure, and electronic properties of RuN6 dinuclear Ru-Hbpp complexes. Inorganic Chemistry. 51: 320-7. PMID 22221281 DOI: 10.1021/ic201668r  1
2012 Vigara L, Ertem MZ, Planas N, Bozoglian F, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+ Chemical Science. 3: 2576-2586. DOI: 10.1039/c2sc20399e  1
2012 Ertem MZ, Gagliardi L, Cramer CJ. Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst Chemical Science. 3: 1293-1299. DOI: 10.1039/c2sc01030e  1
2012 Ding K, Miranda MO, Moscato-Goodpaster B, Ajellal N, Breyfogle LE, Hermes ED, Schaller CP, Roe SE, Cramer CJ, Hillmyer MA, Tolman WB. Roles of monomer binding and alkoxide nucleophilicity in aluminum-catalyzed polymerization of ε - Caprolactone Macromolecules. 45: 5387-5396. DOI: 10.1021/ma301130b  1
2012 Marenich AV, Ding W, Cramer CJ, Truhlar DG. Resolution of a challenge for solvation modeling: Calculation of dicarboxylic acid dissociation constants using mixed discrete-continuum solvation models Journal of Physical Chemistry Letters. 3: 1437-1442. DOI: 10.1021/jz300416r  1
2012 Vlaisavljevich B, Miró P, Koballa D, Todorova TK, Daly SR, Girolami GS, Cramer CJ, Gagliardi L. Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study Journal of Physical Chemistry C. 116: 23194-23200. DOI: 10.1021/jp305691y  1
2012 Marenich AV, Jerome SV, Cramer CJ, Truhlar DG. Charge model 5: An extension of hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases Journal of Chemical Theory and Computation. 8: 527-541. DOI: 10.1021/ct200866d  1
2012 Martinez H, Miró P, Charbonneau P, Hillmyer MA, Cramer CJ. Selectivity in ring-opening metathesis polymerization of Z-cyclooctenes catalyzed by a second-generation grubbs catalyst Acs Catalysis. 2: 2547-2556. DOI: 10.1021/cs300549u  1
2012 Cramer CJ. Fifty years of TCA Theoretical Chemistry Accounts. 131: 1-6. DOI: 10.1007/s00214-011-1074-x  1
2011 Donoghue PJ, Tehranchi J, Cramer CJ, Sarangi R, Solomon EI, Tolman WB. Rapid C-H bond activation by a monocopper(III)-hydroxide complex. Journal of the American Chemical Society. 133: 17602-5. PMID 22004091 DOI: 10.1021/ja207882h  1
2011 Planas N, Vigara L, Cady C, Miró P, Huang P, Hammarström L, Styring S, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism. Inorganic Chemistry. 50: 11134-42. PMID 21992177 DOI: 10.1021/ic201686c  1
2011 Planas N, Ono T, Vaquer L, Miró P, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes. Physical Chemistry Chemical Physics : Pccp. 13: 19480-4. PMID 21970895 DOI: 10.1039/c1cp22814e  1
2011 Sarangi R, Yang L, Winikoff SG, Gagliardi L, Cramer CJ, Tolman WB, Solomon EI. X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. Journal of the American Chemical Society. 133: 17180-91. PMID 21923178 DOI: 10.1021/ja111323m  1
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation. The Journal of Physical Chemistry. B. 115: 14556-62. PMID 21875126 DOI: 10.1021/jp205508z  1
2011 Tano T, Ertem MZ, Yamaguchi S, Kunishita A, Sugimoto H, Fujieda N, Ogura T, Cramer CJ, Itoh S. Reactivity of copper(II)-alkylperoxo complexes. Dalton Transactions (Cambridge, England : 2003). 40: 10326-36. PMID 21808769 DOI: 10.1039/c1dt10656b  1
2011 Huff GS, Doncheva IS, Brinkley DW, Angeles-Boza AM, Mukherjee A, Cramer CJ, Roth JP. Experimental and computational investigations of oxygen reactivity in a heme and tyrosyl radical-containing fatty acid α-(di)oxygenase. Biochemistry. 50: 7375-89. PMID 21790181 DOI: 10.1021/bi201016h  1
2011 Olson EJ, Xiong TT, Cramer CJ, Bühlmann P. Interaction of a weakly acidic dinitroaromatic with alkylamines: avoiding the Meisenheimer trap. Journal of the American Chemical Society. 133: 12858-65. PMID 21736338 DOI: 10.1021/ja205156r  1
2011 Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8424-33. PMID 21714020 DOI: 10.1002/chem.201100774  1
2011 Skarpeli-Liati M, Jiskra M, Turgeon A, Garr AN, Arnold WA, Cramer CJ, Schwarzenbach RP, Hofstetter TB. Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide. Environmental Science & Technology. 45: 5596-604. PMID 21627095 DOI: 10.1021/es200743t  1
2011 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry. Physical Chemistry Chemical Physics : Pccp. 13: 10908-22. PMID 21566800 DOI: 10.1039/c0cp02784g  1
2011 Smith EL, Sadowsky D, Cramer CJ, Phillips JA. Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3. The Journal of Physical Chemistry. A. 115: 1955-63. PMID 21341644 DOI: 10.1021/jp106391c  1
2011 Skarpeli-Liati M, Turgeon A, Garr AN, Arnold WA, Cramer CJ, Hofstetter TB. pH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS. Analytical Chemistry. 83: 1641-8. PMID 21302936 DOI: 10.1021/ac102667y  1
2011 Tabuchi K, Ertem MZ, Sugimoto H, Kunishita A, Tano T, Fujieda N, Cramer CJ, Itoh S. Reactions of copper(II)-phenol systems with O2: models for TPQ biosynthesis in copper amine oxidases. Inorganic Chemistry. 50: 1633-47. PMID 21284380 DOI: 10.1021/ic101832c  1
2011 Jones C, Schulten C, Fohlmeister L, Stasch A, Murray KS, Moubaraki B, Kohl S, Ertem MZ, Gagliardi L, Cramer CJ. Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 1294-303. PMID 21243697 DOI: 10.1002/chem.201002388  1
2011 Marenich AV, Cramer CJ, Truhlar DG, Guido CA, Mennucci B, Scalmani G, Frisch MJ. Practical computation of electronic excitation in solution: Vertical excitation model Chemical Science. 2: 2143-2161. DOI: 10.1039/c1sc00313e  1
2011 Marlier EE, Sadowsky D, Cramer CJ, McNeill K. Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms Inorganica Chimica Acta. 369: 173-179. DOI: 10.1016/j.ica.2010.12.021  1
2011 Cramer CJ, Truhlar DG. Editorial Theoretical Chemistry Accounts. 129: 1. DOI: 10.1007/s00214-011-0907-y  1
2010 Marenich AV, Cramer CJ, Truhlar DG. Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies. Journal of Chemical Theory and Computation. 6: 2829-44. PMID 26616084 DOI: 10.1021/ct100267s  1
2010 Donoghue PJ, Gupta AK, Boyce DW, Cramer CJ, Tolman WB. An anionic, tetragonal copper(II) superoxide complex. Journal of the American Chemical Society. 132: 15869-71. PMID 20977226 DOI: 10.1021/ja106244k  1
2010 Sala X, Ertem MZ, Vigara L, Todorova TK, Chen W, Rocha RC, Aquilante F, Cramer CJ, Gagliardi L, Llobet A. The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited. Angewandte Chemie (International Ed. in English). 49: 7745-7. PMID 20821776 DOI: 10.1002/anie.201002398  1
2010 Wiederhold JG, Cramer CJ, Daniel K, Infante I, Bourdon B, Kretzschmar R. Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg. Environmental Science & Technology. 44: 4191-7. PMID 20443581 DOI: 10.1021/es100205t  1
2010 Liu J, Kelly CP, Goren AC, Marenich AV, Cramer CJ, Truhlar DG, Zhan CG. Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell. Journal of Chemical Theory and Computation. 6: 1109-1117. PMID 20419072 DOI: 10.1021/ct100025j  1
2010 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Journal of Computer-Aided Molecular Design. 24: 317-33. PMID 20358259 DOI: 10.1007/s10822-010-9333-9  1
2010 Smith EL, Sadowsky D, Phillips JA, Cramer CJ, Giesen DJ. A short yet very weak dative bond: structure, bonding, and energetic properties of N(2)-BH(3). The Journal of Physical Chemistry. A. 114: 2628-36. PMID 20121205 DOI: 10.1021/jp909059n  1
2010 Garr AN, Luo D, Brown N, Cramer CJ, Buszek KR, VanderVelde D. Experimental and theoretical investigations into the unusual regioselectivity of 4,5-, 5,6-, and 6,7-indole aryne cycloadditions. Organic Letters. 12: 96-9. PMID 19961152 DOI: 10.1021/ol902415s  1
2010 Fiore GL, Jing F, Young VG, Cramer CJ, Hillmyer MA. High Tg aliphatic polyesters by the polymerization of spirolactide derivatives Polymer Chemistry. 1: 870-877. DOI: 10.1039/c0py00029a  1
2010 Sadowsky D, McNeill K, Cramer CJ. Electronic structures of [n]-cyclacenes (n = 6-12) and short, hydrogen-capped, carbon nanotubes Faraday Discussions. 145: 507-521. DOI: 10.1039/b906882a  1
2010 Marenich AV, Cramer CJ, Truhlar DG. Sorting out the relative contributions of electrostatic polarization, dispersion, and hydrogen bonding to solvatochromic shifts on vertical electronic excitation energies Journal of Chemical Theory and Computation. 6: 2829-2844. DOI: 10.1021/ct100267s  1
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening. Journal of Chemical Theory and Computation. 5: 2447-64. PMID 26616625 DOI: 10.1021/ct900312z  1
2009 Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG. Solvent Dependence of (14)N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent. Journal of Chemical Theory and Computation. 5: 2284-300. PMID 26616615 DOI: 10.1021/ct900258f  1
2009 Huber SM, Moughal Shahi AR, Aquilante F, Cramer CJ, Gagliardi L. What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. Journal of Chemical Theory and Computation. 5: 2967-76. PMID 26609978 DOI: 10.1021/ct900282m  1
2009 Moughal Shahi AR, Cramer CJ, Gagliardi L. Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. Physical Chemistry Chemical Physics : Pccp. 11: 10964-72. PMID 19924332 DOI: 10.1039/b912607d  1
2009 Cramer CJ, Truhlar DG. Density functional theory for transition metals and transition metal chemistry. Physical Chemistry Chemical Physics : Pccp. 11: 10757-816. PMID 19924312 DOI: 10.1039/b907148b  1
2009 Bozoglian F, Romain S, Ertem MZ, Todorova TK, Sens C, Mola J, Rodríguez M, Romero I, Benet-Buchholz J, Fontrodona X, Cramer CJ, Gagliardi L, Llobet A. The Ru-Hbpp water oxidation catalyst. Journal of the American Chemical Society. 131: 15176-87. PMID 19791789 DOI: 10.1021/ja9036127  1
2009 Kim Y, Cramer CJ, Truhlar DG. Steric effects and solvent effects on SN2 reactions. The Journal of Physical Chemistry. A. 113: 9109-14. PMID 19719294 DOI: 10.1021/jp905429p  1
2009 Maki BE, Patterson EV, Cramer CJ, Scheidt KA. Impact of solvent polarity on N-heterocyclic carbene-catalyzed beta-protonations of homoenolate equivalents. Organic Letters. 11: 3942-5. PMID 19645427 DOI: 10.1021/ol901545m  1
2009 Hong S, Hill LM, Gupta AK, Naab BD, Gilroy JB, Hicks RG, Cramer CJ, Tolman WB. Effects of electron-deficient beta-diketiminate and formazan supporting ligands on copper(I)-mediated dioxygen activation. Inorganic Chemistry. 48: 4514-23. PMID 19425614 DOI: 10.1021/ic9002466  1
2009 Mantina M, Chamberlin AC, Valero R, Cramer CJ, Truhlar DG. Consistent van der Waals radii for the whole main group. The Journal of Physical Chemistry. A. 113: 5806-12. PMID 19382751 DOI: 10.1021/jp8111556  1
2009 Marenich AV, Cramer CJ, Truhlar DG. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. The Journal of Physical Chemistry. B. 113: 6378-96. PMID 19366259 DOI: 10.1021/jp810292n  1
2009 Huber SM, Ertem MZ, Aquilante F, Gagliardi L, Tolman WB, Cramer CJ. Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4886-95. PMID 19322769 DOI: 10.1002/chem.200802338  1
2009 Marenich AV, Cramer CJ, Truhlar DG. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. The Journal of Physical Chemistry. B. 113: 4538-43. PMID 19253989 DOI: 10.1021/jp809094y  1
2009 Bar-Nahum I, Gupta AK, Huber SM, Ertem MZ, Cramer CJ, Tolman WB. Reduction of nitrous oxide to dinitrogen by a mixed valent tricopper-disulfido cluster. Journal of the American Chemical Society. 131: 2812-4. PMID 19206272 DOI: 10.1021/ja808917k  1
2009 Cooper WJ, Cramer CJ, Martin NH, Mezyk SP, O'Shea KE, von Sonntag C. Free radical mechanisms for the treatment of methyl tert-butyl ether (MTBE) via advanced oxidation/reductive processes in aqueous solutions. Chemical Reviews. 109: 1302-45. PMID 19166337 DOI: 10.1021/cr078024c  1
2009 Huber SM, Shahi ARM, Aquilante F, Cramer CJ, Gagliardi L. What active space adequately describes oxygen activation by a late transition metal? CASPT2 and RASPT2 Applied to intermediates from the reaction of O2 with a Cu(I)-α-ketocarboxylate Journal of Chemical Theory and Computation. 5: 2967-2976. DOI: 10.1021/ct900282m  1
2009 Cramer CJ, Truhlar DG. Reply to Comment on "A Universal Approach to Solvation Modeling" Accounts of Chemical Research. 42: 493-497. DOI: 10.1021/ar900004j  1
2009 Gherman BF, Cramer CJ. Quantum chemical studies of molecules incorporating a Cu2O2 2+ core Coordination Chemistry Reviews. 253: 723-753. DOI: 10.1016/j.ccr.2007.11.018  1
2008 Marenich AV, Cramer CJ, Truhlar DG. Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation. Journal of Chemical Theory and Computation. 4: 877-87. PMID 26621228 DOI: 10.1021/ct800029c  1
2008 Chamberlin AC, Levitt DG, Cramer CJ, Truhlar DG. Modeling free energies of solvation in olive oil. Molecular Pharmaceutics. 5: 1064-79. PMID 19434923 DOI: 10.1021/mp800059u  1
2008 Hartenbach AE, Hofstetter TB, Aeschbacher M, Sander M, Kim D, Strathmann TJ, Arnold WA, Cramer CJ, Schwarzenbach RP. Variability of nitrogen isotope fractionation during the reduction of nitroaromatic compounds with dissolved reductants. Environmental Science & Technology. 42: 8352-9. PMID 19068817 DOI: 10.1021/es801063u  1
2008 Penning H, Cramer CJ, Elsner M. Rate-dependent carbon and nitrogen kinetic isotope fractionation in hydrolysis of isoproturon. Environmental Science & Technology. 42: 7764-71. PMID 19031858 DOI: 10.1021/es801101c  1
2008 Kunishita A, Scanlon JD, Ishimaru H, Honda K, Ogura T, Suzuki M, Cramer CJ, Itoh S. Reactions of copper(II)-H2O2 adducts supported by tridentate bis(2-pyridylmethyl)amine ligands: sensitivity to solvent and variations in ligand substitution. Inorganic Chemistry. 47: 8222-32. PMID 18698765 DOI: 10.1021/ic800845h  1
2008 Su P, Wu W, Kelly CP, Cramer CJ, Truhlar DG. VBSM: a solvation model based on valence bond theory. The Journal of Physical Chemistry. A. 112: 12761-8. PMID 18671376 DOI: 10.1021/jp711655k  1
2008 Schultz D, Biaso F, Shahi AR, Geoffroy M, Rissanen K, Gagliardi L, Cramer CJ, Nitschke JR. Helicate extension as a route to molecular wires. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 7180-5. PMID 18613173 DOI: 10.1002/chem.200800503  1
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Performance of SM8 on a test to predict small-molecule solvation free energies. The Journal of Physical Chemistry. B. 112: 8651-5. PMID 18582013 DOI: 10.1021/jp8028038  1
2008 Lewin JL, Cramer CJ. Modified carbon pseudopotential for use in ONIOM calculations of alkyl-substituted metallocenes. The Journal of Physical Chemistry. A. 112: 12754-60. PMID 18572905 DOI: 10.1021/jp711830a  1
2008 Malmqvist PA, Pierloot K, Shahi AR, Cramer CJ, Gagliardi L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. The Journal of Chemical Physics. 128: 204109. PMID 18513012 DOI: 10.1063/1.2920188  1
2008 Cramer CJ, Truhlar DG. A universal approach to solvation modeling. Accounts of Chemical Research. 41: 760-8. PMID 18512970 DOI: 10.1021/ar800019z  1
2008 Roth JP, Cramer CJ. Direct examination of H2O2 activation by a heme peroxidase. Journal of the American Chemical Society. 130: 7802-3. PMID 18512927 DOI: 10.1021/ja802098c  1
2008 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the structures, thermochemical properties, and doublet-quartet splittings of tridehydropyridinium cations. The Journal of Physical Chemistry. A. 112: 5542-53. PMID 18503288 DOI: 10.1021/jp801582y  1
2008 Hofstetter TB, Neumann A, Arnold WA, Hartenbach AE, Bolotin J, Cramer CJ, Schwarzenbach RP. Substituent effects on nitrogen isotope fractionation during abiotic reduction of nitroaromatic compounds. Environmental Science & Technology. 42: 1997-2003. PMID 18409627 DOI: 10.1021/es702471k  1
2008 Wiitala KW, Tian Z, Cramer CJ, Hoye TR. A thermal decarbonylation of penam beta-lactams. The Journal of Organic Chemistry. 73: 3024-31. PMID 18348573 DOI: 10.1021/jo7023834  1
2008 Cramer CJ, Gour JR, Kinal A, WÅ‚och M, Piecuch P, Shahi AR, Gagliardi L. Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. The Journal of Physical Chemistry. A. 112: 3754-67. PMID 18341313 DOI: 10.1021/jp800627e  1
2008 Chamberlin AC, Cramer CJ, Truhlar DG. Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur. The Journal of Physical Chemistry. B. 112: 3024-39. PMID 18281971 DOI: 10.1021/jp076682v  1
2008 La Macchia G, Gagliardi L, Carlson GS, Jay AN, Davis E, Cramer CJ. Theoretical prediction of linear free energy relationships using proton nucleomers Journal of Physical Organic Chemistry. 21: 136-145. DOI: 10.1002/poc.1297  1
2007 Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization Effects in Aqueous and Nonaqueous Solutions. Journal of Chemical Theory and Computation. 3: 2055-67. PMID 26636201 DOI: 10.1021/ct7001539  1
2007 Olson RM, Marenich AV, Cramer CJ, Truhlar DG. Charge Model 4 and Intramolecular Charge Polarization. Journal of Chemical Theory and Computation. 3: 2046-54. PMID 26636200 DOI: 10.1021/ct7001607  1
2007 Marenich AV, Olson RM, Kelly CP, Cramer CJ, Truhlar DG. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges. Journal of Chemical Theory and Computation. 3: 2011-33. PMID 26636198 DOI: 10.1021/ct7001418  1
2007 Lanci MP, Smirnov VV, Cramer CJ, Gauchenova EV, Sundermeyer J, Roth JP. Isotopic probing of molecular oxygen activation at copper(I) sites. Journal of the American Chemical Society. 129: 14697-709. PMID 17960903 DOI: 10.1021/ja074620c  1
2007 Kabelác M, Valdes H, Sherer EC, Cramer CJ, Hobza P. Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies. Physical Chemistry Chemical Physics : Pccp. 9: 5000-8. PMID 17851596 DOI: 10.1039/b707182e  1
2007 Wiitala KW, Cramer CJ, Hoye TR. Comparison of various density functional methods for distinguishing stereoisomers based on computed (1)H or (13)C NMR chemical shifts using diastereomeric penam beta-lactams as a test set. Magnetic Resonance in Chemistry : Mrc. 45: 819-29. PMID 17729215 DOI: 10.1002/mrc.2045  1
2007 Lewin JL, Heppner DE, Cramer CJ. Validation of density functional modeling protocols on experimental bis(mu-oxo)/mu-eta2:eta2-peroxo dicopper equilibria. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 12: 1221-34. PMID 17710449 DOI: 10.1007/s00775-007-0290-2  1
2007 Winter AH, Falvey DE, Cramer CJ, Gherman BF. Benzylic cations with triplet ground states: computational studies of aryl carbenium ions, silylenium ions, nitrenium ions, and oxenium ions substituted with meta pi donors. Journal of the American Chemical Society. 129: 10113-9. PMID 17655230 DOI: 10.1021/ja070143m  1
2007 Hutin M, Cramer CJ, Gagliardi L, Shahi AR, Bernardinelli G, Cerny R, Nitschke JR. Self-sorting chiral subcomponent rearrangement during crystallization. Journal of the American Chemical Society. 129: 8774-80. PMID 17592841 DOI: 10.1021/ja070320j  1
2007 York JT, Llobet A, Cramer CJ, Tolman WB. Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexes. Journal of the American Chemical Society. 129: 7990-9. PMID 17550254 DOI: 10.1021/ja071744g  1
2007 Kunishita A, Teraoka J, Scanlon JD, Matsumoto T, Suzuki M, Cramer CJ, Itoh S. Aromatic hydroxylation reactivity of a mononuclear Cu(II)-alkylperoxo complex. Journal of the American Chemical Society. 129: 7248-9. PMID 17503824 DOI: 10.1021/ja071623g  1
2007 Cramer CJ, Tolman WB. Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity. Accounts of Chemical Research. 40: 601-8. PMID 17458929 DOI: 10.1021/ar700008c  1
2007 Lenevich S, Xu J, Hosokawa A, Cramer CJ, Distefano MD. Transition state analysis of model and enzymatic prenylation reactions. Journal of the American Chemical Society. 129: 5796-7. PMID 17439118 DOI: 10.1021/ja069119j  1
2007 Ghigo G, Shahi AR, Gagliardi L, Solstad LM, Cramer CJ. Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution. The Journal of Organic Chemistry. 72: 2823-31. PMID 17371070 DOI: 10.1021/jo062420y  1
2007 Pratt LM, Truhlar DG, Cramer CJ, Kass SR, Thompson JD, Xidos JD. Aggregation of alkyllithiums in tetrahydrofuran. The Journal of Organic Chemistry. 72: 2962-6. PMID 17358078 DOI: 10.1021/jo062557o  1
2007 Follett AD, McNabb KA, Peterson AA, Scanlon JD, Cramer CJ, McNeill K. Characterization of Co-C bonding in dichlorovinylcobaloxime complexes. Inorganic Chemistry. 46: 1645-54. PMID 17286398 DOI: 10.1021/ic0618293  1
2007 Phillips JA, Cramer CJ. B-N distance potential of CH3CN-BF3 revisited: resolving the experiment-theory structure discrepancy and modeling the effects of low-dielectric environments. The Journal of Physical Chemistry. B. 111: 1408-15. PMID 17253733 DOI: 10.1021/jp065485d  1
2007 Kelly CP, Cramer CJ, Truhlar DG. Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide. The Journal of Physical Chemistry. B. 111: 408-22. PMID 17214493 DOI: 10.1021/jp065403l  1
2007 Kabelác M, Sherer EC, Cramer CJ, Hobza P. DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2067-77. PMID 17146828 DOI: 10.1002/chem.200601007  1
2007 Ojala CR, Ojala WH, Britton D, Cramer CJ. Three polymorphs of 4-4′-diiodobenzalazine, and 4-chloro-4′- iodo-benz-alazine Acta Crystallographica Section C: Crystal Structure Communications. 63: o518-o523. DOI: 10.1107/S0108270107034786  1
2007 Kabeláč M, Valdes H, Sherer EC, Cramer CJ, Hobza P. New MP2 database of nucleic acid base trimers: How well reproduce DFT methods structure and binding energies? Aip Conference Proceedings. 963: 1244-1247. DOI: 10.1063/1.2835974  1
2007 Jaque P, Marenich AV, Cramer CJ, Truhlar DG. Computational electrochemistry: The aqueous Ru3+|Ru2+ reduction potential Journal of Physical Chemistry C. 111: 5783-5799. DOI: 10.1021/jp066765w  1
2007 Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization effects in aqueous and nonaqueous solutions Journal of Chemical Theory and Computation. 3: 2055-2067. DOI: 10.1021/ct7001539  1
2007 Wiitala KW, Al-Rashid ZF, Dvornikovs V, Hoye TR, Cramer CJ. Evaluation of various DFT protocols for computing1H and 13C chemical shifts to distinguish stereoisomers: Diastereomeric 2-, 3-, and 4-methylcyclohexanols as a test set Journal of Physical Organic Chemistry. 20: 345-354. DOI: 10.1002/poc.1151  1
2007 Bumpus JA, Lewis A, Stotts C, Cramer CJ. Characterization of high explosives and other energetic compounds by computational chemistry and molecular modeling Journal of Chemical Education. 84: 329-332.  1
2006 Wiitala KW, Hoye TR, Cramer CJ. Hybrid Density Functional Methods Empirically Optimized for the Computation of (13)C and (1)H Chemical Shifts in Chloroform Solution. Journal of Chemical Theory and Computation. 2: 1085-92. PMID 26633067 DOI: 10.1021/ct6001016  0.92
2006 Schultz NE, Gherman BF, Cramer CJ, Truhlar DG. PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. The Journal of Physical Chemistry. B. 110: 24030-46. PMID 17125374 DOI: 10.1021/jp064467t  1
2006 Gagliardi L, Cramer CJ. Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)]. Inorganic Chemistry. 45: 9442-7. PMID 17083245 DOI: 10.1021/ic061306v  1
2006 Hill LM, Gherman BF, Aboelella NW, Cramer CJ, Tolman WB. Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes. Dalton Transactions (Cambridge, England : 2003). 4944-53. PMID 17047744 DOI: 10.1039/b609939d  1
2006 Heppner DE, Gherman BF, Tolman WB, Cramer CJ. Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1 Cu-O2 adduct supported by a beta-diketiminate ligand? Dalton Transactions (Cambridge, England : 2003). 4773-82. PMID 17033702 DOI: 10.1039/b608980a  1
2006 Cramer CJ, Kinal A, WÅ‚och M, Piecuch P, Gagliardi L. Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. The Journal of Physical Chemistry. A. 110: 11557-68. PMID 17020270 DOI: 10.1021/jp064232h  1
2006 Gherman BF, Tolman WB, Cramer CJ. Characterization of the structure and reactivity of monocopper-oxygen complexes supported by beta-diketiminate and anilido-imine ligands. Journal of Computational Chemistry. 27: 1950-61. PMID 17019721 DOI: 10.1002/jcc.20502  1
2006 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the vertical electron affinities of didehydroquinolinium and didehydroisoquinolinium cations. The Journal of Physical Chemistry. A. 110: 10309-15. PMID 16928123 DOI: 10.1021/jp062857+  1
2006 Pigliucci A, Nikolov P, Rehaman A, Gagliardi L, Cramer CJ, Vauthey E. Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence. The Journal of Physical Chemistry. A. 110: 9988-94. PMID 16913670 DOI: 10.1021/jp063214x  1
2006 Kelly CP, Cramer CJ, Truhlar DG. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. The Journal of Physical Chemistry. B. 110: 16066-81. PMID 16898764 DOI: 10.1021/jp063552y  1
2006 Britton D, Cramer CJ. 2-Formylbenzonitrile. Acta Crystallographica. Section C, Crystal Structure Communications. 62: o307-9. PMID 16763311 DOI: 10.1107/S0108270106013138  1
2006 Chamberlin AC, Cramer CJ, Truhlar DG. Predicting aqueous free energies of solvation as functions of temperature. The Journal of Physical Chemistry. B. 110: 5665-75. PMID 16539512 DOI: 10.1021/jp057264y  1
2006 Aboelella NW, Gherman BF, Hill LM, York JT, Holm N, Young VG, Cramer CJ, Tolman WB. Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases. Journal of the American Chemical Society. 128: 3445-58. PMID 16522125 DOI: 10.1021/ja057745v  1
2006 Cee VJ, Cramer CJ, Evans DA. Theoretical investigation of enolborane addition to alpha-heteroatom-substituted aldehydes. Relevance of the Cornforth and polar Felkin-Anh models for asymmetric induction. Journal of the American Chemical Society. 128: 2920-30. PMID 16506771 DOI: 10.1021/ja0555670  1
2006 Mehn MP, Brown SD, Paine TK, Brennessel WW, Cramer CJ, Peters JC, Que L. High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands. Dalton Transactions (Cambridge, England : 2003). 1347-51. PMID 16505914 DOI: 10.1039/b509580h  1
2006 Kelly CP, Cramer CJ, Truhlar DG. Adding explicit solvent molecules to continuum solvent calculations for the calculation of aqueous acid dissociation constants. The Journal of Physical Chemistry. A. 110: 2493-9. PMID 16480309 DOI: 10.1021/jp055336f  1
2006 Cramer CJ, WÅ‚och M, Piecuch P, Puzzarini C, Gagliardi L. Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. The Journal of Physical Chemistry. A. 110: 1991-2004. PMID 16451035 DOI: 10.1021/jp056791e  1
2006 Phillips JA, Halfen JA, Wrass JP, Knutson CC, Cramer CJ. Large gas-solid structural differences in complexes of haloacetonitriles with boron trifluoride. Inorganic Chemistry. 45: 722-31. PMID 16411708 DOI: 10.1021/ic051491x  1
2006 Kormos BL, Cramer CJ, Gladfelter WL. Pseudo-two-dimensional structures (HXYH)3n2H6n (XY = GaN, SiC, GeC, SiSi, or GeGe; n = 1-3): density functional characterization of structures and energetics. The Journal of Physical Chemistry. A. 110: 494-502. PMID 16405321 DOI: 10.1021/jp051885+  1
2006 Gherman BF, Heppner DE, Tolman WB, Cramer CJ. Models for dioxygen activation by the CuB site of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 197-205. PMID 16344970 DOI: 10.1007/s00775-005-0066-5  1
2006 Lewin JL, Woodrum NL, Cramer CJ. Density functional characterization of methane metathesis in ansa-[bis(η5-2-indenyl)methane]ML complexes [M = Sc, Y, Lu; L = CH3, CH2C(CH3)3] Organometallics. 25: 5906-5912. DOI: 10.1021/om0606237  1
2006 Wiitala KW, Hoye TR, Cramer CJ. Hybrid density functional methods empirically optimized for the computation of 13C and 1H chemical shifts in chloroform solution Journal of Chemical Theory and Computation. 2: 1085-1092. DOI: 10.1021/ct6001016  1
2006 Colvin ME, Cramer CJ, Dykstra CE, Jensen JH, Krimm S, Rivail JL, Thakkar AJ, Yáñez M. Molecular quantum mechanics to biodynamics: Essential connections Journal of Molecular Structure: Theochem. 764: 1-8. DOI: 10.1016/j.theochem.2006.01.037  1
2006 Buck-Koehntop BA, Porcelli F, Lewin JL, Cramer CJ, Veglia G. Biological chemistry of organotin compounds: Interactions and dealkylation by dithiols Journal of Organometallic Chemistry. 691: 1748-1755. DOI: 10.1016/j.jorganchem.2005.12.047  1
2006 Cramer CJ, Truhlar DG. New perspectives in theoretical chemistry Theoretical Chemistry Accounts. 116: 1. DOI: 10.1007/s00214-005-0040-x  1
2005 Giese TJ, Sherer EC, Cramer CJ, York DM. A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs. Journal of Chemical Theory and Computation. 1: 1275-85. PMID 26631671 DOI: 10.1021/ct050102l  0.52
2005 Kelly CP, Cramer CJ, Truhlar DG. SM6:  A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. Journal of Chemical Theory and Computation. 1: 1133-52. PMID 26631657 DOI: 10.1021/ct050164b  0.84
2005 Nash JJ, Kenttämaa HI, Cramer CJ. Quantum chemical characterization of the structures, thermochemical properties, and singlet-triplet splittings of didehydroquinolinium and didehydroisoquinolinium ions. The Journal of Physical Chemistry. A. 109: 10348-56. PMID 16833330 DOI: 10.1021/jp053774g  0.32
2005 Seckute J, Menke JL, Emnett RJ, Patterson EV, Cramer CJ. Ab initio molecular orbital and density functional studies on the solvolysis of sarin and O,S-dimethyl methylphosphonothiolate, a VX-like compound. The Journal of Organic Chemistry. 70: 8649-60. PMID 16238293 DOI: 10.1021/jo0502706  1
2005 Kinsinger CR, Gherman BF, Gagliardi L, Cramer CJ. How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 778-89. PMID 16187071 DOI: 10.1007/s00775-005-0026-0  1
2005 Reynolds AM, Gherman BF, Cramer CJ, Tolman WB. Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand. Inorganic Chemistry. 44: 6989-97. PMID 16180861 DOI: 10.1021/ic050280p  1
2005 Osako T, Nagatomo S, Kitagawa T, Cramer CJ, Itoh S. Kinetics and DFT studies on the reaction of copper(II) complexes and H2O2. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 581-90. PMID 16133201 DOI: 10.1007/s00775-005-0005-5  1
2005 Klinker EJ, Kaizer J, Brennessel WW, Woodrum NL, Cramer CJ, Que L. Structures of nonheme oxoiron(IV) complexes from X-ray crystallography, NMR spectroscopy, and DFT calculations. Angewandte Chemie (International Ed. in English). 44: 3690-4. PMID 15915527 DOI: 10.1002/anie.200500485  1
2005 Seefelder M, Heubes M, Quast H, Edwards WD, Armantrout JR, Williams RV, Cramer CJ, Goren AC, Hrovat DA, Borden WT. Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form. The Journal of Organic Chemistry. 70: 3437-49. PMID 15844976 DOI: 10.1021/jo0502089  1
2005 Nash JJ, Nizzi KE, Adeuya A, Yurkovich MJ, Cramer CJ, Kenttämaa HI. Demonstration of tunable reactivity for meta-benzynes. Journal of the American Chemical Society. 127: 5760-1. PMID 15839653 DOI: 10.1021/ja0449473  0.32
2005 Kormos BL, Jegier JA, Ewbank PC, Pernisz U, Young VG, Cramer CJ, Gladfelter WL. Oligomeric rods of alkyl- and hydridogallium imides. Journal of the American Chemical Society. 127: 1493-503. PMID 15686383 DOI: 10.1021/ja045149f  1
2004 Lewin JL, Cramer CJ. Rapid quantum mechanical models for the computational estimation of C-H bond dissociation energies as a measure of metabolic stability. Molecular Pharmaceutics. 1: 128-35. PMID 15832509  1
2004 Aboelella NW, Kryatov SV, Gherman BF, Brennessel WW, Young VG, Sarangi R, Rybak-Akimova EV, Hodgson KO, Hedman B, Solomon EI, Cramer CJ, Tolman WB. Dioxygen activation at a single copper site: structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts. Journal of the American Chemical Society. 126: 16896-911. PMID 15612729 DOI: 10.1021/ja045678j  1
2004 Gherman BF, Cramer CJ. Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu. Inorganic Chemistry. 43: 7281-3. PMID 15530076 DOI: 10.1021/ic049958b  1
2004 Buck BA, Mascioni A, Cramer CJ, Veglia G. Interactions of alkyltin salts with biological dithiols: dealkylation and induction of a regular beta-turn structure in peptides. Journal of the American Chemical Society. 126: 14400-10. PMID 15521759 DOI: 10.1021/ja046093s  1
2004 Winter AH, Falvey DE, Cramer CJ. Effect of meta electron-donating groups on the electronic structure of substituted phenyl nitrenium ions. Journal of the American Chemical Society. 126: 9661-8. PMID 15291569 DOI: 10.1021/ja047677x  1
2004 Aboelella NW, York JT, Reynolds AM, Fujita K, Kinsinger CR, Cramer CJ, Riordan CG, Tolman WB. Mixed metal bis(mu-oxo) complexes with [CuM(mu-O)2]n+(M = Ni(III) or Pd(II)) cores. Chemical Communications (Cambridge, England). 1716-7. PMID 15278152 DOI: 10.1039/b404640d  1
2003 Seetharaman M, Williams C, Cramer CJ, Musier-Forsyth K. Effect of G-1 on histidine tRNA microhelix conformation. Nucleic Acids Research. 31: 7311-21. PMID 14654706 DOI: 10.1093/nar/gkg930  1
2003 Kormos BL, Cramer CJ. Pi bonding and negative hyperconjugation in mono-, di-, and triaminoborane, -alane, -gallane, and -indane. Inorganic Chemistry. 42: 6691-700. PMID 14552621 DOI: 10.1021/ic034584s  1
2003 Kormos BL, Cramer CJ. Solvation effects on alternative nucleophilic substitution reaction paths for chloride/allyl chloride and gamma-methylated congeners. The Journal of Organic Chemistry. 68: 6375-86. PMID 12895074 DOI: 10.1021/jo034527g  1
2003 Thompson JD, Cramer CJ, Truhlar DG. Parameterization of charge model 3 for AM1, PM3, BLYP, and B3LYP. Journal of Computational Chemistry. 24: 1291-304. PMID 12827670 DOI: 10.1002/jcc.10244  0.84
2003 Luo B, Cramer CJ, Gladfelter WL. Gallium and indium hydrazides. Molecular and electronic structure of In[N(SiMe3)NMe2]3 and related compounds. Inorganic Chemistry. 42: 3431-7. PMID 12767178 DOI: 10.1021/ic020693f  1
2003 Cramer CJ, Tolman WB, Theopold KH, Rheingold AL. Variable character of O-O and M-O bonding in side-on (eta(2)) 1:1 metal complexes of O2. Proceedings of the National Academy of Sciences of the United States of America. 100: 3635-40. PMID 12634422 DOI: 10.1073/pnas.0535926100  1
2003 Curutchet C, Cramer CJ, Truhlar DG, Ruiz-López MF, Rinaldi D, Orozco M, Luque FJ. Electrostatic component of solvation: comparison of SCRF continuum models. Journal of Computational Chemistry. 24: 284-97. PMID 12548720 DOI: 10.1002/jcc.10143  0.84
2003 Price JM, Nizzi KE, Campbell JL, Kenttämaa HI, Seierstad M, Cramer CJ. Experimental and theoretical characterization of the 3,5-didehydrobenzoate anion: a negatively charged meta-benzyne. Journal of the American Chemical Society. 125: 131-40. PMID 12515514 DOI: 10.1021/ja021112o  0.32
2003 Sherer EC, York DM, Cramer CJ. Fast approximate methods for calculating nucleic acid base pair interaction energies. Journal of Computational Chemistry. 24: 57-67. PMID 12483675 DOI: 10.1002/jcc.10150  1
2002 Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ. Electronic structure and bonding in hexacoordinate silyl-palladium complexes. Angewandte Chemie (International Ed. in English). 41: 1953-6. PMID 19750644 DOI: 10.1002/1521-3773(20020603)41:11<1953::AID-ANIE1953>3.0.CO;2-H  1
2002 Pratt LM, Ramachandran B, Xidos JD, Cramer CJ, Truhlar DG. Structures and aggregation states of fluoromethyllithium and chloromethyllithium carbenoids in the gas phase and in ethereal solvent. The Journal of Organic Chemistry. 67: 7607-12. PMID 12398479 DOI: 10.1021/jo026022g  1
2002 Seierstad M, Kinsinger CR, Cramer CJ. Design optimization of 1,3-diphospha-2,4-diboretane diradicals. Angewandte Chemie (International Ed. in English). 41: 3894-6. PMID 12386883 DOI: 10.1002/1521-3773(20021018)41:20<3894::AID-ANIE3894>3.0.CO;2-Z  1
2002 Arnold WA, Winget P, Cramer CJ. Reductive dechlorination of 1,1,2,2-tetrachloroethane. Environmental Science & Technology. 36: 3536-41. PMID 12214646 DOI: 10.1021/es025655+  1
2002 Aboelella NW, Lewis EA, Reynolds AM, Brennessel WW, Cramer CJ, Tolman WB. Snapshots of dioxygen activation by copper: the structure of a 1:1 Cu/O(2) adduct and its use in syntheses of asymmetric Bis(mu-oxo) complexes. Journal of the American Chemical Society. 124: 10660-1. PMID 12207513 DOI: 10.1021/ja027164v  1
2002 Beuning PJ, Nagan MC, Cramer CJ, Musier-Forsyth K, Gelpí JL, Bashford D. Efficient aminoacylation of the tRNA(Ala) acceptor stem: dependence on the 2:71 base pair. Rna (New York, N.Y.). 8: 659-70. PMID 12022232 DOI: 10.1017/S1355838202020277  1
2002 Urnius E, Brennessel WW, Cramer CJ, Ellis JE, Schleyer Pv. A carbon-free sandwich complex [(P5)2Ti]2-. Science (New York, N.Y.). 295: 832-4. PMID 11823635 DOI: 10.1126/science.1067325  1
2001 Parks JM, Ford GP, Cramer CJ. Quantum chemical characterization of the reactions of guanine with the phenylnitrenium ion. The Journal of Organic Chemistry. 66: 8997-9004. PMID 11749633 DOI: 10.1021/jo016066+  1
2001 Cramer CJ, Harmata M, Rashatasakhon P. Intramolecular 4 + 3 cycloadditions. Theoretical and experimental evaluation of endo/exo preferences of a cyclopentenyl cation. The Journal of Organic Chemistry. 66: 5641-4. PMID 11485500 DOI: 10.1021/jo015695g  1
2001 Patterson EV, Cramer CJ, Truhlar DG. Reductive dechlorination of hexachloroethane in the environment: mechanistic studies via computational electrochemistry. Journal of the American Chemical Society. 123: 2025-31. PMID 11456825  1
2001 Cramer CJ, Kormos BL, Seierstad M, Sherer EC, Winget P. Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes. Organic Letters. 3: 1881-4. PMID 11405735 DOI: 10.1021/ol015935e  1
2000 French AD, Kelterer AM, Johnson GP, Dowd MK, Cramer CJ. Constructing and evaluating energy surfaces of crystalline disaccharides. Journal of Molecular Graphics & Modelling. 18: 95-107. PMID 10994513 DOI: 10.1016/S1093-3263(00)00041-3  1
2000 Giesen DJ, Gu MZ, Cramer CJ, Truhlar DG. A universal organic solvation model The Journal of Organic Chemistry. 65: 5886. PMID 10970346  1
2000 French AD, Kelterer AM, Cramer CJ, Johnson GP, Dowd MK. A QM/MM analysis of the conformations of crystalline sucrose moieties. Carbohydrate Research. 326: 305-22. PMID 10890277 DOI: 10.1016/S0008-6215(00)00051-3  1
2000 Nagan MC, Beuning P, Musier-Forsyth K, Cramer CJ. Importance of discriminator base stacking interactions: molecular dynamics analysis of A73 microhelix(Ala) variants. Nucleic Acids Research. 28: 2527-34. PMID 10871402  1
1999 Li J, Cramer CJ, Truhlar DG. Application of a universal solvation model to nucleic acid bases: comparison of semiempirical molecular orbital theory, ab initio Hartree-Fock theory, and density functional theory. Biophysical Chemistry. 78: 147-55. PMID 17030308  0.84
1999 Cramer CJ, Truhlar DG. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. Chemical Reviews. 99: 2161-2200. PMID 11849023  1
1999 Cramer CJ, Hillmyer MA. Perfluorocarbenes Produced by Thermal Cracking. Barriers to Generation and Rearrangement. The Journal of Organic Chemistry. 64: 4850-4859. PMID 11674561  0.32
1996 Giesen DJ, Gu MZ, Cramer CJ, Truhlar DG. A Universal Organic Solvation Model. The Journal of Organic Chemistry. 61: 8720-8721. PMID 11667839  1
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