Publications

Publications co-authored by two or more Chemical Theory Center faculty, 2009 - Present


2021    2020    2019    2018    2017    2016    2015    

2014    2013    2012    2011    2010    2009    

CTC Highlights

CTC Highlights provide an inside look at Chemical Theory Center publications.

Read here

2021

[209]
Role of Triplet States in the Photodynamics of Aniline
A. O. Lykhin, D. G. Truhlar, and L. Gagliardi
J. Am. Chem. Soc. (2021)
DOI: 10.1021/jacs.1c00989

[208]
Multiconfiguration Density-Coherence Functional Theory
D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2021)
DOI: 10.1021/acs.jctc.0c01346

[207]
First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites
P. Bai, M. Neurock, and J. I. Siepmann
J. Phys. Chem. C (2021)
DOI: 10.1021/acs.jpcc.0c10104

[206]
Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes
D. Ray, S. Goswami, J. Duan, J. T. Hupp, C. J. Cramer, and L. Gagliardi
Chem. Mater. (2021)
DOI: 10.1021/acs.chemmater.0c03855

[205]
Analytic Gradients for Multiconfiguration Pair-Density Functional Theory with Density Fitting: Development and Application to Geometry Optimization in the Ground and Excited States
T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2021)
DOI: 10.1063/5.0039258

[204]
Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane
J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi
ACS Catal. (2021)
DOI: 10.1021/acscatal.0c03906

2020

[203]
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods
E. Vos, T. R. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2020)
DOI: 10.1021/acs.jpca.0c06814

[202]
A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory
R. Pandharkar, M. R. Hermes, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. Lett. (2020)
DOI: 10.1021/acs.jpclett.0c02956

[201]
Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition
R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro
J. Am. Chem. Soc. (2020)
DOI: 10.1021/jacs.0c08641

[200]
Multi-State Pair-Density Functional Theory
J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar
Faraday Discuss. (2020)
DOI: 10.1039/D0FD00037J

[199]
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol
Y. Zhu, J. Zheng, J. Ye, Y. Cui, K. Koh, L. Kovarik, D. M. Camaioni, J. Fulton, D. G. Truhlar, M. Neurock, C. J. Cramer, O. Y. Gutiérrez, and J. A. Lercher
Nature Commun. (2020)
DOI: 10.1038/s41467-020-19438-w

[198]
Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling
P. Sharma, D. G. Truhlar, and L. Gagliardi
J. Am. Chem. Soc. (2020)
DOI: 10.1021/jacs.0c06399

[197]
Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks
M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi
ACS Catal. (2020)
DOI: 10.1021/acscatal.0c02300

[196]
Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation
X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha
ACS Catal. (2020)
DOI: 10.1021/acscatal.0c01844

[195]
Engineering Electrical Conductivity in Stable Zirconium-based PCN-222 MOFs with Permanent Mesoporosity
S. M. Pratik, L. Gagliardi, and C. J. Cramer
Chem. Mater. (2020)
DOI: 10.1021/acs.chemmater.0c01847

[194]
Analytic gradients for state-averaged multiconfiguration pair-density functional theory
T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi
Chem. Mater. (2020)
DOI: 10.1063/5.0007040

[193]
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu
S. K. Singh, C. J. Cramer, and L. Gagliardi
Inorg. Chem. (2020)
DOI: 10.1021/acs.inorgchem.0c0010

[192]
NWChem: Past, present, and future
E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison
J. Chem. Phys. (2020)
DOI: 10.1063/5.0004997

[191]
Extended separated-pair approximation for transition metal potential energy curves
S. J. Li, L. Gagliardi, and D. G. Truhlar
J. Chem. Phys. (2020)
DOI: 10.1063/5.0003048

[190]
Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2020)
DOI: 10.1021/acs.jpca.9b10772

[189]
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
D. Presti, J. Kadlec, D. G. Truhlar, and L. Gagliardi
Theor. Chem. Acc. (2020)
DOI: 10.1007/s00214-019-2539-6

[188]
Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60
S. M. Pratik, L. Gagliardi, and C. J. Cramer
J. Phys. Chem. C (2020)
DOI: 10.1021/acs.jpcc.9b10834

2019

[187]
The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks

B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar
Catal. Sci. Technol. (2019)
DOI: 10.1039/C9CY01069F

[186]
Computational screening of metal–organic frameworks for biogas purification

H. Demir, C. J. Cramer, and J. I. Siepmann
Mol. Sys. Des. Eng. (2019)
DOI: 10.1039/C9ME00095J

[185]
Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2019)
DOI: 10.1021/acs.jpca.9b08134

[184]
Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework

M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan
J. Am. Chem. Soc. (2019)
DOI: 10.1021/jacs.9b08686

[183]
OpenMolcas: From Source Code to Insight

I. F. Galván, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, and R. Lindh
J. Chem. Theory Comput. (2019)
DOI: 10.1021/acs.jctc.9b00532

[182]
On-Top Ratio for Atoms and Molecules

R. K. Carlson, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2019)
DOI: 10.1021/acs.jpca.9b04259

[181]
Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi
J. Phys. Chem. Lett. (2019)
DOI: 10.1021/acs.jpclett.9b02077

[180]
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

C. A. Gaggioli, S. J. Stoneburner, C. J. Cramer, and L. Gagliardi
ACS Catal. (2019)
DOI: 10.1021/acscatal.9b01775

[179]
Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar
Theor. Chem. Acc. (2019)
DOI: 10.1007/s00214-019-2498-y

[178]
Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

S. S. Dong, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2019)
DOI: 10.1021/acs.jctc.9b00549

[177]
Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems

X.-P. Wu, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2019)
DOI: 10.1021/acs.jctc.9b00274

[176]
State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

C. Zhou, L. Gagliardi, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2019)
DOI: 10.1039/C9CP02240F

[175]
Selective Methane Oxidation to Methanol on Dinuclear Copper-oxo Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework

J. Zheng, J. Ye, M. A. Ortuño, J. L. Fulton, O. Y. Gutierrez, D. M. Camaioni, R. K. Motkuri, Z. Li, T. E. Webber, B. L. Mehdi, N. D. Browning, R. L. Penn, O. K. Farha, J. T. Hupp, D. G. Truhlar, C. J. Cramer, and J. A. Lercher
J. Am. Chem. Soc. (2019)
DOI: 10.1021/jacs.9b02902

[174]
Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid Functionalized Metal-Organic Frameworks

K-i. Otake, J. Ye, M. Mandal, T. Islamoglu, C. T. Buru, J. T. Hupp, M. Delferro, D. G. Truhlar, C. J. Cramer, and O. K. Farha
ACS Catal. (2019)
DOI: 10.1021/acscatal.9b01043

[173]
Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

H. Demir, S. J. Stoneburner, W. Jeong, D. Ray, X. Zhang, O. K. Farha, C. J. Cramer, J. I. Siepmann, and L. Gagliardi
J. Phys. Chem. C (2019)
DOI: 10.1021/acs.jpcc.9b02848

[172]
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems

D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. C (2019)
DOI: 10.1021/acs.jpcc.9b00222

[171]
Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

C. Zhou, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. A (2019)
DOI: 10.1021/acs.jpca.8b12479

[170]
Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu, and L. Gagliardi
ACS Catal. (2019)
DOI: 10.1021/acscatal.8b04813

[169]
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind
J. Chem. Phys. (2019)
DOI: 10.1063/1.5061746

[168]
State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

S. S. Dong, K. B. Huang, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. A (2019)
DOI: 10.1021/acs.jpca.9b01301

[167]
Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates
Chem. Mater. (2019)
DOI: 10.1021/acs.chemmater.8b05037

[166]
Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci
J. Chem. Theory Comput. (2019)
DOI: 10.1021/acs.jctc.8b01069

[165]
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

J. J. Bao, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. Lett. (2019)
DOI: 10.1021/acs.jpclett.8b03846

[164]
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi
Chem. Sci. (2019)
DOI: 10.1039/C8SC03569E

[163]
Metal Doping in Cerium Metal-Organic Frameworks for Visible-Response Water Splitting Photocatalysts

X.-P. Wu, L. Gagliardi, and D. G. Truhlar
J. Chem. Phys. (2019)
DOI: 10.1063/1.5043538

[162]
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. Lett. (2019)
DOI: 10.1021/acs.jpclett.8b03277

2018

[161]
Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework

J. Ye, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. C (2018)
DOI: 10.1021/acs.jpcc.8b09178

[160]
From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks

T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha
Inorg. Chem. (2018)
DOI: 10.1021/acs.inorgchem.8b01748

[159]
Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen‐Bonding Interactions in Solution

E. Engelage, N. Schulz, F. Heinen, S. M. Huber, D. G. Truhlar, and C. J. Cramer
Chem. - Eur. J. (2018)
DOI: 10.1002/chem.201803652

[158]
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp
J. Am. Chem. Soc. (2018)
DOI: 10.1021/jacs.8b06006

[157]
Combining Wave Function Methods with Density Functional Theory for Excited State

S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar
Chem. Rev. (2018)
DOI: 10.1021/acs.chemrev.8b00193

[156]
State-interaction pair-density functional theory

A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2018)
DOI: 10.1063/1.5036727

[155]
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2018)
DOI: 10.1021/acs.jpca.7b12366

[154]
Cerium Metal–Organic Framework for Photocatalysis

X.-P. Wu, L. Gagliardi, and D. G. Truhlar
J. Am. Chem. Soc. (2018)
DOI: 10.1021/jacs.8b03613

[153]
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

D. Presti, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. C (2018)
DOI: 10.1021/acs.jpcc.8b01844

[152]
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

X.-P. Wu, L. Gagliardi, and D. G. Truhlar
Molecules (2018)
DOI: 10.3390/molecules23061309

[151]
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi
ACS Catal. (2018)
DOI: 10.1021/acscatal.8b00803

[150]
Self-Interaction Error in Density Functional Theory: An Appraisal

J. L. Bao, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. Lett. (2018)
DOI: 10.1021/acs.jpclett.8b00242

[149]
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2018)
DOI: 10.1021/acs.jctc.8b00032

[148]
C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi
ACS Catal. (2018)
DOI: 10.1021/acscatal.8b00012

[147]
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar
J. Catal. (2018)
DOI: 10.1016/j.jcat.2017.12.007

[146]
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4

P. Sharma, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2018)
DOI: 10.1063/1.5021185

[145]
Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

D. Yang, M. A. Ortuño, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates
J. Am. Chem. Soc. (2018)
DOI: 10.1021/jacs.7b13330

[144]
Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory

S. S. Dong, L. Gagliardi, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2018)
DOI:  10.1039/C7CP07275A

[143]
MC-PDFT can calculate singlet–triplet splittings of organic diradicals

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2018)
DOI:  10.1063/1.5017132

[142]
Transition States of Spin-Forbidden Reactions

B. Yang, L. Gagliardi, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2018)
DOI: 10.1039/C7CP07227A

[141]
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

P. Sharma, D. G. Truhlar, and L. Gagliardi
J. Chem. Theory Comput. (2018)
DOI: 10.1021/acs.jctc.7b01052

[140]
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi
ACS Cent. Sci. (2018)
DOI: 10.1021/acscentsci.7b00500

[139]
Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000

X.-P. Wu, L. Gagliardi, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2018)
DOI: 10.1039/C7CP06751H

[138]
Analytic Gradients for Complete Active Space Pair-Density Functional Theory

A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi
J. Chem. Theory Comput. (2018)
DOI: 10.1021/acs.jctc.7b00967

2017

[137]
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
K. Sharkas, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. A (2017)
DOI: 10.1021/acs.jpca.7b09779

[136]
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
J. J. Bao, L. Gagliardi, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2017)
DOI: 10.1039/C7CP05156E

[135]
Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error
J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar
J. Phys. Chem. Lett. (2017)
DOI: 10.1021/acs.jpclett.7b02705

[134]
Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2017)
DOI: 10.1063/1.4998256

[133]
Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization
V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B. C. Gates, and L. Gagliardi
ACS Appl. Mater. Interfaces (2017)
DOI: 10.1021/acsami.7b03858

[132]
Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization
J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar
J. Catal. (2017)
DOI: 10.1016/j.jcat.2017.08.011

[131]
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
S. Ghosh, A. Andersen, L. Gagliardi, C. J. Cramer, and N. Govind
J. Chem. Theory Comput. (2017)
DOI: 10.1021/acs.jctc.7b00618

[130]
Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium
D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi
Faraday Discuss. (2017)
DOI: 10.1039/C7FD00031F

[129]
Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C–H Bond Activation
D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi
Inorg. Chem. (2017)
DOI: 10.1021/acs.inorgchem.7b01334

[128]
Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires
A. E. Platero-Prats, A. B. League, V. Bernales, L C. Gallington, A. Vjunov, N. M. Schweitzer, J. Ye, J. Zheng, B. L Mehdi, Z. Li, A. J. Stevens, O. K. Farha, J. T. Hupp, N. D. Browning, D. G. Truhlar, J. L. Fulton, J. A. Lercher, D. M. Camaioni, L. Gagliardi, C. J. Cramer, K. W. Chapman
J. Am. Chem. Soc. (2017)
DOI: 10.1021/jacs.7b04997

[127]
Methane Oxidation to Methanol Catalyzed by Cu-oxo Clusters Stabilized in NU-1000 Metal-organic Framework
T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D. R. Pahls, J. L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B. L. Mehdi, N. D. Browning, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher
J. Am. Chem. Soc. (2017)
DOI: 10.1021/jacs.7b02936

[126]
On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking
R. K. Carlson, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. A (2017)
DOI: 10.1021/acs.jpca.7b04259

[125]
Assessment of Electronic Structure Methods for the Determination of the Ground Spin States of Fe(II), Fe(III), and Fe(IV) Complexes
P. Verma, Z. Varga, J. E. M. N. Klein, C. J. Cramer, L. Que, Jr., and D. G. Truhlar
Phys. Chem. Chem. Phys. (2017)
DOI: 10.1039/c7cp01263b

[124]
Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost
L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini
J. Phys. Chem. Lett. (2017)
DOI: 10.1021/acs.jpclett.7b00570

[123]
Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems
S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
Chem. Sci. (2017)
DOI: 10.1039/C6SC05036K

[122]
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory
A. Grofe, Z. Qu, D. G. Truhlar, H. Li, and J. Gao
J. Chem. Theory Comput. (2017)
DOI: 10.1021/acs.jctc.6b01176

[121]
Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, and L. Gagliardi
J. Phys. Chem. A (2017)
DOI: 10.1021/acs.jpca.6b10933

[120]
Atomic Layer Deposition in a Metal–Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid
M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A. E. Platero-Prats, I. S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
Chem. Mater. (2017)
DOI: 10.1021/acs.chemmater.6b03880

[119]
Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs
J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2017)
DOI: 10.1021/acs.jctc.6b01102

[118]
Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives
W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Z. Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas
Cryst. Growth Des. (2017)
DOI: 10.1021/acs.cgd.6b01497

[117]
Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature
Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A. E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
ACS Cent. Sci. (2017)
DOI: 10.1021/acscentsci.6b00290

[116]
Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene
A. M. Sand, D. G. Truhlar, and L. Gagliardi
J. Chem. Physics (2017)
DOI: 10.1063/1.4973709

[115]
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C.E. Hoyer, and J.L. Bao
Acc. Chem. Res. (2017)
DOI: 10.1021/acs.accounts.6b00471

2016

[114]
Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst
C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. A. Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet
J. Am. Chem. Soc. (2016)
DOI: 10.1021/jacs.6b08532

[113]
Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000
D. Yang, V. Bernales, T. Islamoglu, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
J. Am. Chem. Soc. (2016)
DOI: 10.1021/jacs.6b08273

[112]
An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation
H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
J. Am. Chem. Soc. (2016)
DOI: 10.1021/jacs.6b08898

[111]
Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation
M. A. Ortuño, V. Bernales, L. Gagliardi, and C. J. Cramer
J. Phys. Chem. C  (2016)
DOI: 10.1021/acs.jpcc.6b06381

[110]
Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization
V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi
J. Phys. Chem. C (2016)
DOI: 10.1021/acs.jpcc.6b07362

[109]
A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 via Atomic Layer Deposition
I. S. Kim, O. K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. J. Cramer, and A. B. F. Martinson
ECS Trans. (2016)
DOI: 10.1149/07506.0093ecst

[108]
MOF: Creating an Educational Game on Nanotechnology Through Simulation-Driven Optimization
T. Chen, X. Lei, H. Demir, C. J. Cramer, L. Gagliardi, and S. J. Guy
MIG '16: Proceedings of the 9th International Conference on Motion in Games (2016), pp. 39-48.
DOI: 10.1145/2994258.2994267

[107]
Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar
J. Chem. Theory Comput. (2016)
DOI: 10.1021/acs.jctc.6b00569

[106]
Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis
K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi
J. Phys. Chem. C (2016)
DOI: 10.1021/acs.jpcc.6b07115

[105]
Calcium Vapor Adsorption on the Metal–Organic Framework NU-1000: Structure and Energetics
J. M. Lownsbury, I. A. Santos-López, W. Zhang, C. T. Campbell, H. S. Yu, W. G. Liu, C. J. Cramer, D. G. Truhlar, T. Wang, J. T. Hupp, and O. K. Farha
J. Phys. Chem. (2016)
DOI: 10.1021/acs.jpcc.6b05707

[104]
CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)
J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi
J. Phys. Chem. C (2016)
DOI: 10.1021/acs.jpcc.6b02235

[103]
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar
J. Chem. Phys. (2016)
DOI: 10.1063/1.4948728

[102]
Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O
J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi
Inorg. Chem. (2016)
DOI: 10.1021/acs.inorgchem.6b00467

[101]
Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling
D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie
ACS Nano (2016)
DOI: 10.1021/acsnano.5b08126

[100]
Explicit Polarization Theory
Y. Wang, M. J. M. Mazack, D. G. Truhlar, and J. Gao
Many-Body Effects and Electrostatics in Biomolecules, edited by Q. Cui, M. Meuwly, and P. Ren (CRC Press, Boca Raton, FL, 2016), pp. 33-64.

[99]
Separated-pair approximation and separated-pair pair-density functional theory
S. O. Odoh, G. Li Manni, R. K. Carlson, D. G. Truhlar, and L. Gagliardi
Chem. Sci. (2016)
DOI: 10.1039/C5SC03321G

[98]
Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework
Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha
J. Am. Chem. Soc. (2016)
DOI: 10.1021/jacs.5b12515

[97]
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lind
J. Comput. Chem. (2016)
DOI: 10.1002/jcc.24221

[96]
Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation
C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi
J. Phys. Chem. Lett. (2016)
DOI: 10.1021/acs.jpclett.5b02773

[95]
Comment on "Fe2: As Simple as a Herculean Labour. Neutral (Fe2), Cationic (Fe2+), and Anionic (Fe2-) species" [J. Chem. Phys. 142, 244304 (2015)]
C. E. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2016)
DOI: 10.1063/1.4939241

[94]
Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts
D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
ACS Catal. (2016)
DOI: 10.1021/acscatal.5b02243

2015

[93]
Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework
R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha 
J. Am. Chem. Soc. (2015)
DOI: 10.1021/jacs.5b11350

[92]
Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires
C. E. Smith, S. O. Odoh, S. Ghosh, L. Gagliardi, C. J. Cramer, and C. D. Frisbie
J. Am. Chem. Soc. (2015)
DOI: 10.1021/jacs.5b07400

[91]
Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
C. E. Hoyer, L. Gagliardi, and D. G. Truhlar 
J. Phys. Chem. Lett. (2015)
DOI: 10.1021/acs.jpclett.5b01888

[90]
Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–
C. E. Hoyer, L. Gagliardi, and D. G. Truhlar
J. Chem. Theor. Comput. (2015)
DOI: 10.1021/acs.jctc.5b00609

[89]
Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor–Bridge–Acceptor Systems
G. Li, N. Govind, M. A. Ratner, C. J. Cramer, and L. Gagliardi
J. Phys. Chem. Lett. (2015) 
DOI: 10.1021/acs.jpclett.5b02154

[88]
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lind
J. Comput. Chem. (2015)
DOI: 10.1002/jcc.24221

[87]
Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer
S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi 
J. Chem. Theory Comput. (2015)
DOI: 10.1021/acs.jctc.5b00456

[86]
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann
J. Phys. Chem. C (2015)
DOI: 10.1021/acs.jpcc.5b03700

[85]
Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes
D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates
J. Am. Chem. Soc. (2015)
DOI: 10.1021/jacs.5b02956

[84]
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc)
P. Verma, K. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar
J. Am. Chem. Soc. (2015)
DOI: 10.1021/jacs.5b00382

[83]
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi 
Chem. Rev. (2015)
DOI: 10.1021/cr500551h

[82]
Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi
J. Chem. Theory Comput. (2015)
DOI: 10.1021/ct5008235

[81]
AMOEBA Force Field Parameterization of the Azabenzenes
D. Semrouni, C. J. Cramer, L. Gagliardi
Theor. Chem. Acc. (2015)
DOI: 10.1007/s00214-014-1590-6

[80]
Theoretical Calculation of Reduction Potentials
J. Ho, M. L. Coote, C. J. Cramer, and D. G. Truhlar
Organic Electrochemistry, Fifth Edition: Revised and Expanded, edited by O. Hammerich and B. Speiser (CRC Press, Boca Raton, FL, 2015), pp. 229-260.

[79]
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y. Shao, Z. Gan, E. Epifanovsky, A., T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen, R. A. DiStasio, H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya,J. Gomes, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko, C. Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer, N. J. Mayhall, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, D. P. O’Neill, J. A. Parkhill, T. M. Perrine, R. Peverati, A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi , V. Vanovsch, L. Vogt, O. Vydrov, T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, J. Yang, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, W. A. Goddard, M. S. Gordon, W. J. Hehre, A. Klamt, H. F. Schaefer, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon
Mol. Phys. (2015)
DOI: 10.1080/00268976.2014.952696

[78]
Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. B (2015)
DOI: 10.1021/jp506293w

2014

[77]
Controversial electronic structures and energies of Fe2, Fe2+, and Fe2 resolved by RASPT2 calculations
C. E. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi
J. Chem. Phys. (2014)
DOI: 10.1063/1.4901718

[76]
Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000
N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer
J. Phys. Chem. Lett. (2014)
DOI: 10.1021/jz501899j

[75]
Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure During Guest Binding
T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, and J. R. Nitschke
J. Am. Chem. Soc. (2014)
DOI: 10.1021/ja507617h

[74]
Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications
P. Miro, B. Vlaisavljevich, A. L. Dzubak, S. Hu., P. C. Burns, C. J. Cramer, R. Spezia, and L. Gagliardi
J. Phys. Chem. C (2014)
DOI: 10.1021/jp504147s

[73]
Diabatization Based on the Dipole and Quadrupole: The DQ Method
C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar
J. Chem. Phys. (2014)
DOI: 10.1063/1.4894472

[72]
Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
J. Gao, D. G. Truhlar, Y. Wang, M. J. M. Mazack, P. Löffler, M. R. Provorse, and P. Rehak
Acc. Chem. Res. (2014)
DOI: 10.1021/ar5002186

[71]
Multi-Configuration Pair-Density Functional Theory
G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi
J. Chem. Theory Comput. (2014)
DOI: 10.1021/ct500483t

[70]
Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials
A. V. Marenich, J. Ho, M. L. Coote, C. J. Cramer, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2014)
DOI: 10.1039/C4CP01572J

[69]
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) site
D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long
Nat. Chem. (2014)
DOI: 10.1038/nchem.1956

[68]
Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems
W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer
Phys. Chem. Chem. Phys. (2014)
DOI: 10.1039/C4CP01478B

[67]
On the Factors that Control the Reactivity of meta-Benzynes
J. Gao, B. J. Jankiewicz, J. Reece, H. Sheng, C. J. Cramer, J. J. Nash, and H. I. Kenttämaa
Chem. Sci. (2014)
DOI: 10.1039/c4sc00194j

[66]
Quantum Chemical Characterization of Water Oxidation Catalysts
P. Miró, M. Z. Ertem, L. Gagliardi, and C. J. Cramer
Molecular Water Oxidation Catalysis: A Key Topic for New Sustainable Energy Conversion Schemes, Vol. 9781118413371, edited by A. Llobet (Wiley-Blackwell, 2014), pp. 233-255.
DOI: 10.1002/9781118698648.ch12

[65]
Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures
W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke
J. Am. Chem. Soc. (2014)
DOI: 10.1021/ja412964r

[64]
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
J. Friedrich, H. Yu, H. R. Leverentz, P. Bai, J. I. Siepmann, and D. G. Truhlar
J. Phys. Chem. Lett. (2014)
DOI: 10.1021/jz500079e

[63]
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4
K. Lee, W. C. Isley III, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
J. Am. Chem. Soc. (2014)
DOI: 10.1021/ja4102979

2013

[62]
Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes
T. Ono, N. Planas, P. Miró, M. Z. Ertem, E. C. Escudero-Adán, J. Benet-Buchholz, L. Gagliardi, C. J. Cramer, and A. Llobet
ChemCatChem (2013)
DOI: 10.1002/cctc.201300372

[61]
Calculation of the Gibbs free energy of solvation and dissociation of HCl in watervia Monte Carlo simulations and continuum solvation models
M. J. McGrath, I.-F. W. Kuo, B. F. Ngouana, J. N. Ghogumo, C. J. Mundy, A. V. Marenich, C. J. Cramer, D. G. Truhlar, and J. I. Siepmann
Phys. Chem. Chem. Phys. (2013)
DOI: 10.1039/c3cp51762d

[60]
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe2(dobdc)
R. Maurice, P. Verma, J. M. Zadrozny, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi
Inorg. Chem. (2013)
DOI: 10.1021/ic400953e

[59]
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
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Chem. Theory Comput. (2013)
DOI: 10.1021/ct400329u

[58]
Quantum Mechanical Force Field for Water with Explicit Electronic Polarization
J. Han, M. J. M. Mazack, P. Zhang, D. G. Truhlar, and J. Gao
J. Chem. Phys. (2013)
DOI: 10.1063/1.4816280

[57]
Concerted Hydrogen Atom and Electron Transfer Reaction Mechanism for Catalysis by Lysine-Specific Demethylase
T. Yu, M. Higashi, A. Cembran, J. Gao, and D. G. Truhlar
J. Phys. Chem. B (2013)
DOI: 10.1021/jp404292t
*This article is featured on the cover of the July 18, 2013 issue of J. Phys. Chem. B

[56]
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
D. Semrouni, W. C. Isley III, C. Clavaguéra, J.-P. Dognon, C. J. Cramer, and L. Gagliardi
J. Chem. Theory Comput. (2013)
DOI: 10.1021/ct400237r

[55]
Reduced and Quenched Polarizabilities of Interior Atoms in Molecules
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
Chem. Sci. (2013)
DOI: 10.1039/C3SC50242B

[54]
Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine
H. R. Leverentz, J. I. Siepmann, D. G. Truhlar, V. Loukonen, and H. Vehkamaki
J. Phys. Chem. A (2013)
DOI: 10.1021/jp402346u

[53]
Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions
B. Vlaisavljevich, P. Miró, D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, and L. Gagliardi
Chem. - Eur. J. (2013)
DOI: 10.1002/chem.201204149

[52]
Generalized Born Solvation Model SM12
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Chem. Theory Comput. (2013)
DOI: 10.1021/ct300900e

[51]
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
M. Isegawa, L. Fiedler, H. R. Leverentz, Y. Wang, S. Nachimuthu, J. Gao, and D. G. Truhlar
J. Chem. Theory Comput. (2013)
DOI: 10.1021/ct300509d

[50]
Efficient methods for including quantum effects in Monte Carlo calculations on large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
S. L. Mielke, M. Dinpajooh, J. I. Siepmann, and D. G. Truhlar
J. Chem. Phys. (2013)
DOI: 10.1063/1.4772667

2012

[49]
Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory
A. V. Marenich, A. Majumdar, M. Lenz, C. J. Cramer, and D. G. Truhlar
Angew. Chem., Int. Ed. (2012)
DOI: 10.1002/anie.201206012

[48]
Volatility Differences in Actinide and Lanthanide N,N-Dimethylaminodiboranates as CVD Precursors: A DFT Study
B. Vlaisavljevich, P. Miró, D. Koballa, T. Todorova, S. R. Daly, G. S. Girolami, C. J. Cramer, and L. Gagliardi
J. Phys. Chem. C (2012)
DOI: 10.1021/jp305691y

[47]
Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate
P. Miró, J. Ling, J. Qiu, P. C. Burns, L. Gagliardi, and C. J. Cramer
Inorg. Chem. (2012)
DOI: 10.1021/ic3005536

[46]
Quantum Mechanical Continuum Solvation Models for Ionic Liquids
V. S. Bernales, A. V. Marenich, R. Contreras, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. B (2012)
DOI: 10.1021/jp304365v

[45]
Experimental and Quantum Chemical Characterization of the Water Oxidation Cycle Catalyzed by [RuII(damp)(bpy)(H2O)]2+
L. Vigara, M. Z. Ertem, N. Planas, F. Boxoglian, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet
Chem. Sci. (2012)
DOI: 10.1039/C2SC20399E

[44]
Multilevel X-Pol: A Fragment-based Method with Mixed Quantum Mechanical Representations of Different Fragments
Y. Wang, C. P. Sosa, A. Cembran, D. G. Truhlar, and J. Gao
J. Phys. Chem. B (2012)
DOI: 10.1021/jp212399g

[43]
Resolution of a Challenge for Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete - Continuum Solavation Models
A. V. Marenich, W. Ding, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. Lett. (2012)
DOI: 10.1021/jz300416

[42]
Fragment-based Quantum Mechanical Methods for Periodic Systems with Ewald Summation and Mean Image Charge Convention for Long-Range Electrostatic Interactions
P. Zhang, D. G. Truhlar, and J. Gao
Phys. Chem. Chem. Phys. (2012)
DOI: 10.1039/C2CP23758J

[41]
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
H. R. Leverentz, K. A. Maerzke, S. J. Keasler, J. I. Siepmann, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2012)
DOI: 10.1039/C2CP24113G

[40]
A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries
S. Nachimuthu, J. Gao, and D. G. Truhlar
Chem. Phys. (2012)
DOI: 10.1016/j.chemphys.2012.01.014

[39]
Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst
M. Z. Ertem, L. Gagliardi, and C. J. Cramer
Chem. Sci. (2012)
DOI: 10.1039/c2sc01030e

[38]
Optimization of the Explicit Polarization (X-Pol) Potential using a Hybrid Density Functional
J. Han, D. G. Truhlar, and J. Gao
Theor. Chem. Acc. (2012)
DOI: 10.1007/s00214-012-1161-7

[37]
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Ground and Excited States in the Vapor and in Condensed Phases
A. V. Marenich, S. V. Jerome, C. J. Cramer, and D. G. Truhlar
J. Chem. Theory Comput. (2012)
DOI: 10.1021/ct200866d

2011

[36]
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. B (2011)
DOI: 10.1021/jp205508z

[35]
Carbon dioxidereduction by mononuclear ruthenium polypyridyl complexes
N. Planas, T. Ono, L. Vaquer, P. Miró, L. Gagliardi, C. J. Cramer, and A. Llobet
Phys. Chem. Chem. Phys. (2011)
DOI: 10.1039/C1CP22814E

[34]
Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and Its Photoisomerization Mechanism
N. Planas, L. Vigara, C. Cady, P. Miró, P. Huang, L. Hammarström, S. Styring, N. Leidel, H. Dau, M. Haumann, L. Gagliardi, C. J. Cramer, and A. Llobet
Inorg. Chem. (2011)
DOI: 10.1021/ic201686c

[33]
X-ray Absorption Spectroscopic and Computational Investigation of a Possible S···S Interaction in the [Cu3S2]3+ Core
R. Sarangi, L. Yang, S. G. Winikoff, L. Gagliardi, C. J. Cramer, W. B. Tolman, and E. I. Solomon
J. Am. Chem. Soc. (2011)
DOI: 10.1021/ja111323m

[32]
Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model
A. V. Marenich, C. J. Cramer, D. G. Truhlar, C. A. Guido, B. Mennucci, G. Scalmani, and M. J. Frisch
Chem. Sci. (2011)
DOI: 10.1039/C1SC00313E

[31]
Assessing Groups-Based Cutoffs and the Ewald Method for Electrostatic Interactions in Clusters and Saturated, Superheated, and Supersaturated Vapor Phases of Dipolar Molecules
M. Dinpajooh, S. J. Keasler, D. G. Truhlar, and J. I. Siepmann
Theor. Chem. Acc. (2011)
DOI: 10.1007/s00214-011-0973-1

[30]
Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory
M. Isegawa, J. Gao, and D. G. Truhlar
J. Chem. Phys. (2011)
DOI: 10.1063/1.3624890

[29]
On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds
B. Vlaisavljevich, P. Miró, C. J. Cramer, L. Gagliardi, I. Infante, and S. T. Liddle
Chem. - Eur. J. (2011)
DOI: 10.1002/chem.201100774

[28]
The Solvation, Partitioning, Hydrogen Bonding, and Dimerization of Nucleotide Bases: A Multifaceted Challenge for Quantum Chemistry
R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar
Phys. Chem. Chem. Phys. (2011)
DOI: 10.1039/c0cp02784g

[27]
How Accurate are Electronic Structure Methods for Actinoid Chemistry?
B. B. Averkiev, M. Mantina, R. Valero, I. Infante, A. Kovacs, D. G. Truhlar, and L. Gagliardi
Theor. Chem. Acc. (2011)
DOI: 10.1007/s00214-011-0913-0

[26]
Using Multipole Point Charge Distributions to Provide the Electrostatic Potential in the Variational Explicit Polarization (X-Pol) Potential
H. R. Leverentz, J. Gao, and D. G. Truhlar 
Theor. Chem. Acc. (2011)
DOI: 10.1007/s00214-011-0889-9

[25]
Polarized Molecular Orbital Model Chemistry. 2. The PMO Method
P. Zhang, L. Fiedler, H. R. Leverentz, D. G. Truhlar, and J. Gao
J. Chem. Theory Comput. (2011)
DOI: 10.1021/ct100638g

[24]
Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations
L. Fiedler, J. Gao, and D. G. Truhlar
J. Chem. Theory Comput. (2011)
DOI: 10.1021/ct1006373

[23]
Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization, and Reactivity Studies
C. Jones, C. Schulten, L. Fohlmeister, A. Stasch, K. S. Murray, B. Moubaraki, S. Kohl, M. Z. Ertem, L. Gagliardi, and C. J. Cramer
Chem. - Eur. J. (2011)
DOI: 10.1002/chem.201002388

2010

[22]
Atomic Radii of the Elements
M. Mantina, R. Valero, C. J. Cramer, and D. G. Truhlar
CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011), edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pp. 9-49–9-50. Updated for 92nd edition 2011–2012 (published 2011), pages 9-49–9-50.

[21]
The cis‐[RuII(bpy)2(H2O)2]2+ Water‐Oxidation Catalyst Revisited
X. Sala, M. Z. Ertem, L. Vigara, T. K. Todorova, W. Chen, R. C. Rocha, C. J. Cramer, L. Gagliardi, and A. Llobet
Angew. Chem. Int. Ed. (2010)
DOI: 10.1002/anie.201002398

[20]
Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Excitation Energies
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Chem. Theory Comput. (2010)
DOI: 10.1021/ct100267s

[19]
On the Interfragment Exchange in the X-Pol Method
A. Cembran, P. Bao, Y. Wang, L. Song, D. G. Truhlar, and J. Gao
J. Chem. Theory Comput. (2010)
DOI: 10.1021/ct100268p

[18]
Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell
J. Liu, C. P. Kelly, A. C. Goren, A. V. Marenich, C. J. Cramer, D. G. Truhlar, and C.-G. Zhan
J. Chem. Theory Comput. (2010)
DOI: 10.1021/ct100025j

[17]
Prediction of SAMPL2 Aqueous Solvation Free Energies and Tautomeric Ratios using the SM8, SM8AD, and SMD Solvation Models
R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Comput.-Aided Mol. Des. (2010)
DOI: 10.1007/s10822-010-9333-9

2009

[16]
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
S. M. Huber, A. R. Moughal Shahi, F. Aquilante, C. J. Cramer, L. Gagliardi
J. Chem. Theory Comput. (2009)
DOI: 10.1021/ct00282m

[15]
The Ru-Hbpp Water Oxidation Catalyst
F. Bozoglian, S. Romain, M. Z. Ertem, T.K. Todorova, C. Sens, J. Mola, M. Rodriguez, I. Romero, J. Benet-Buchholz, X. Fontrodona, C. J. Cramer, L. Gagliardi, and A. Llobet
J. Am. Chem. Soc. (2009)
DOI: 10.1021/ja9036127

[14]
Density Functional Theory for Transition Metals and Transition Metal Chemistry
C. J. Cramer and D. G. Truhlar
Phys. Chem. Chem. Phys. (2009)
DOI: 10.1039/B907148B

[13]
Second-order Perturbation Theory with Complete and Restricted Active Space Reference Functions Applied to Oligomeric Unsaturated Hydrocarbons
A. R. Moughal Shahi, C. J. Cramer, and L. Gagliardi
Phys. Chem. Chem. Phys. (2009)
DOI: 10.1039/b912607d

[12]
Universal Solvation Model Based on The Generalized Born Approximation with Asymmetric Descreening
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Chem. Theory Comput. (2009)
DOI: 10.1021/ct900312z

[11]
Solvent Dependence of 14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent
R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar 
J. Chem. Theory Comput. (2009)
DOI: 10.1021/ct900258f

[10]
Steric Effects and Solvent Effects on SN2 Reactions
Y. Kim, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. A (2009)
DOI: 10.1021/jp905429p

[9]
Consistent van der Waals Radii for the Whole Main Group
M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar 
J. Phys. Chem. A (2009)
DOI: 10.1021/jp8111556

[8]
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
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. B (2009)
DOI: 10.1021/jp810292n

[7]
Generating CuII–Oxyl/CuIII–Oxo Species from CuI–α‐Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and C⸺H‐Activation Reactivity
S. M. Huber, M. Z. Ertem, F. Aquilante, L. Gagliardi, W. B. Tolman, and C. J. Cramer
Chem. - Eur. J. (2009)
DOI: 10.1002/chem.200802338

[6]
Reply to Comment on: A Universal Approach to Solvation Modeling
C. J. Cramer and D. G. Truhlar
Acc. Chem. Res. (2009)
DOI: 10.1021/ar900004j

[5]
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
A. V. Marenich, C. J. Cramer, and D. G. Truhlar
J. Phys. Chem. B (2009)
DOI: 10.1021/jp809094y

[4]
Bond angle distribution of carbon dioxide in the gas, supercritical, and solid phases
K. E. Anderson, S. L. Mielke, J. I. Siepmann, and D. G. Truhlar 
J. Phys. Chem. A (2009)
DOI: 10.1021/jp808711y

[3]
X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water
W. Xie, M. Orozco, D. G. Truhlar, and J. Gao 
J. Chem. Theory Comput. (2009)
DOI: 10.1021/ct800239q

[2]
Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase
J. J. Ruiz-Pernía, M. Garcia-Viloca, S. Bhattacharyay, J. Gao, D. G. Truhlar, and I. Tuñon
J. Am. Chem. Soc. (2009)
DOI: 10.1021/ja8087423

[1]
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Actetate Ion with 1,2-Dichloroethane
R. Valero, L. Song, J. Gao, and D. G. Truhlar
J. Chem. Theory Comput. (2009)
DOI: 10.1021/ct800318h