Articles with public access mandates - Martin HEAD-GORDONLearn more
Not available anywhere: 13
Energy decomposition analysis in an adiabatic picture
Y Mao, PR Horn, M Head-Gordon
Physical Chemistry Chemical Physics 19 (8), 5944-5958, 2017
Mandates: US National Science Foundation
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction
AF White, CJ Heide, P Saalfrank, M Head-Gordon, E Luppi
Molecular Physics 114 (7-8), 947-956, 2016
Mandates: US Department of Energy
A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation
F Liu, Z Gan, Y Shao, CP Hsu, A Dreuw, M Head-Gordon, BT Miller, ...
Molecular Physics 108 (19-20), 2791-2800, 2010
Mandates: US National Institutes of Health
Non-covalent interactions with dual-basis methods: Pairings for augmented basis sets
RP Steele, RA DiStasio Jr, M Head-Gordon
Journal of Chemical Theory and Computation 5 (6), 1560-1572, 2009
Mandates: US National Institutes of Health
Comment on:‘Failure of time-dependent density functional methods for excitations in spatially separated systems’ by Wolfgang Hieringer and Andreas Görling
A Dreuw, M Head-Gordon
Chemical physics letters 426 (1-3), 231-233, 2006
Mandates: German Research Foundation
Mechanism and kinetics of light alkane dehydrogenation and cracking over isolated Ga species in Ga/H-MFI
NM Phadke, E Mansoor, M Head-Gordon, AT Bell
ACS Catalysis 11 (4), 2062-2075, 2021
Mandates: US Department of Energy, US National Institutes of Health
High‐Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
E Tsivion, SP Veccham, M Head‐Gordon
ChemPhysChem 18 (2), 184-188, 2017
Mandates: US Department of Energy
Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction
YM Rhee, D Casanova, M Head-Gordon
Journal of Chemical Theory and Computation 5 (5), 1224-1236, 2009
Mandates: US National Institutes of Health
Optimized pseudopotentials and basis sets for semiempirical density functional theory for electrocatalysis applications
WL Li, K Chen, E Rossomme, M Head-Gordon, T Head-Gordon
The Journal of Physical Chemistry Letters 12 (42), 10304-10309, 2021
Mandates: US Department of Energy
An additive long-range potential to correct for the charge-transfer failure of time-dependent density functional theory
A Dreuw, J Plötner, M Wormit, M Head-Gordon, AD Dutoi
Zeitschrift für Physikalische Chemie 224 (3-4), 311-324, 2010
Mandates: German Research Foundation
Two-Coordinate Iron (I) Complexes on the Edge of Stability: Influence of Dispersion and Steric Effects
RJ Witzke, D Hait, M Head-Gordon, TD Tilley
Organometallics 40 (11), 1758-1764, 2021
Mandates: US National Science Foundation, US Department of Energy, US National …
The Effects of ≡Ti–OH Site Distortion and Product Adsorption on the Mechanism and Kinetics of Cyclohexene Epoxidation over Ti/SiO2
BE Leonhardt, M Head-Gordon, AT Bell
ACS Catalysis 14 (5), 3049-3064, 2024
Mandates: US Department of Energy, US National Institutes of Health
Experimental and Theoretical Evidence for Distorted Tetrahedral≡ Ti–OH Sites Supported on Amorphous Silica and Their Effect on the Adsorption of Polar Molecules
BE Leonhardt, H Shen, M Head-Gordon, AT Bell
The Journal of Physical Chemistry C 128 (1), 129-145, 2023
Mandates: US National Science Foundation, US Department of Energy, US National …
Available somewhere: 291
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
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon
Molecular physics 115 (19), 2315-2372, 2017
Mandates: US Department of Energy
Current status of the AMOEBA polarizable force field
JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ...
The journal of physical chemistry B 114 (8), 2549-2564, 2010
Mandates: US National Institutes of Health
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
N Mardirossian, M Head-Gordon
The Journal of chemical physics 144 (21), 2016
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 …
Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products
AJ Garza, AT Bell, M Head-Gordon
Acs Catalysis 8 (2), 1490-1499, 2018
Mandates: US Department of Energy
Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical …
JD Goodpaster, AT Bell, M Head-Gordon
The journal of physical chemistry letters 7 (8), 1471-1477, 2016
Mandates: US Department of Energy
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