Articles with public access mandates - Christopher J. CramerLearn more
Available somewhere: 190
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Mandates: US Department of Energy, US National Institutes of Health
Consistent van der Waals radii for the whole main group
M Mantina, AC Chamberlin, R Valero, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry A 113 (19), 5806-5812, 2009
Mandates: US National Institutes of Health
Destruction of chemical warfare agents using metal–organic frameworks
JE Mondloch, MJ Katz, WC Isley Iii, P Ghosh, P Liao, W Bury, GW Wagner, ...
Nature materials 14 (5), 512-516, 2015
Mandates: US Department of Energy
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
Mandates: US National Science Foundation, US Department of Energy, US Department of …
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
Mandates: US Department of Energy, US Department of Defense
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 2008
Mandates: Swiss National Science Foundation, Research Foundation (Flanders)
A Hafnium-Based Metal–Organic Framework as an Efficient and Multifunctional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide …
H Beyzavi, RC Klet, S Tussupbayev, J Borycz, NA Vermeulen, CJ Cramer, ...
Journal of the American Chemical Society 136 (45), 15861-15864, 2014
Mandates: US Department of Energy, German Research Foundation
Computational electrochemistry: prediction of liquid-phase reduction potentials
AV Marenich, J Ho, ML Coote, CJ Cramer, DG Truhlar
Physical Chemistry Chemical Physics 16 (29), 15068-15106, 2014
Mandates: Australian Research Council
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, MA Ortuño, DR Pahls, ...
Journal of the American Chemical Society 139 (30), 10294-10301, 2017
Mandates: US Department of Energy
Sintering-resistant single-site nickel catalyst supported by metal–organic framework
Z Li, NM Schweitzer, AB League, V Bernales, AW Peters, AB Getsoian, ...
Journal of the American Chemical Society 138 (6), 1977-1982, 2016
Mandates: US National Science Foundation, US Department of Energy, US National …
Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000
N Planas, JE Mondloch, S Tussupbayev, J Borycz, L Gagliardi, JT Hupp, ...
The Journal of Physical Chemistry Letters 5 (21), 3716-3723, 2014
Mandates: US Department of Energy
The Ru− Hbpp water oxidation catalyst
F Bozoglian, S Romain, MZ Ertem, TK Todorova, C Sens, J Mola, ...
Journal of the American Chemical Society 131 (42), 15176-15187, 2009
Mandates: Swiss National Science Foundation
Quantum-chemical characterization of the properties and reactivities of metal–organic frameworks
SO Odoh, CJ Cramer, DG Truhlar, L Gagliardi
Chemical reviews 115 (12), 6051-6111, 2015
Mandates: US Department of Energy
Metal–organic framework supported cobalt catalysts for the oxidative dehydrogenation of propane at low temperature
Z Li, AW Peters, V Bernales, MA Ortuño, NM Schweitzer, MR DeStefano, ...
ACS Central Science 3 (1), 31-38, 2017
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Metal–organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000-and UiO-66-supported iridium complexes
D Yang, SO Odoh, TC Wang, OK Farha, JT Hupp, CJ Cramer, L Gagliardi, ...
Journal of the American Chemical Society 137 (23), 7391-7396, 2015
Mandates: US Department of Energy
Quantum mechanical continuum solvation models for ionic liquids
VS Bernales, AV Marenich, R Contreras, CJ Cramer, DG Truhlar
The Journal of Physical Chemistry B 116 (30), 9122-9129, 2012
Mandates: US National Institutes of Health
An exceptionally stable metal–organic framework supported molybdenum (VI) oxide catalyst for cyclohexene epoxidation
H Noh, Y Cui, AW Peters, DR Pahls, MA Ortuño, NA Vermeulen, ...
Journal of the American Chemical Society 138 (44), 14720-14726, 2016
Mandates: US National Science Foundation, US Department of Energy
Minnesota solvation database (MNSOL) version 2012
AV Marenich, CP Kelly, JD Thompson, GD Hawkins, CC Chambers, ...
Mandates: US National Science Foundation, US Department of Defense
Rapid C–H bond activation by a monocopper (III)–hydroxide complex
PJ Donoghue, J Tehranchi, CJ Cramer, R Sarangi, EI Solomon, ...
Journal of the American Chemical Society 133 (44), 17602-17605, 2011
Mandates: US National Institutes of Health
Combining wave function methods with density functional theory for excited states
S Ghosh, P Verma, CJ Cramer, L Gagliardi, DG Truhlar
Chemical reviews 118 (15), 7249-7292, 2018
Mandates: US Department of Energy
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