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Andrew Sand
Andrew Sand
Verified email at butler.edu
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
4062019
Correlated-participating-orbitals pair-density functional method and application to multiplet energy splittings of main-group divalent radicals
JL Bao, A Sand, L Gagliardi, DG Truhlar
Journal of chemical theory and computation 12 (9), 4274-4283, 2016
532016
Synthesis and photophysics of benzotexaphyrin: a near-infrared emitter and photosensitizer
T Lu, P Shao, I Mathew, A Sand, W Sun
Journal of the American Chemical Society 130 (47), 15782-15783, 2008
522008
Analytic gradients for complete active space pair-density functional theory
AM Sand, CE Hoyer, K Sharkas, KM Kidder, R Lindh, DG Truhlar, ...
Journal of Chemical Theory and Computation 14 (1), 126-138, 2018
442018
Synthesis and characterization of WS2 nanotube supported cobalt catalyst for hydrodesulfurization
Y Tsverin, R Popovitz-Biro, Y Feldman, R Tenne, MR Komarneni, Z Yu, ...
Materials Research Bulletin 47 (7), 1653-1660, 2012
402012
Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene
AM Sand, CA Schwerdtfeger, DA Mazziotti
The Journal of Chemical Physics 136 (3), 034112, 2012
362012
Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene
AM Sand, DG Truhlar, L Gagliardi
The Journal of Chemical Physics 146 (3), 034101, 2017
342017
Possible effect of carbon nanotube diameter on gas–surface interactions–The case of benzene, water, and n-pentane adsorption on SWCNTs at ultra-high vacuum conditions
M Komarneni, A Sand, J Goering, U Burghaus, M Lu, LM Veca, YP Sun
Chemical Physics Letters 476 (4-6), 227-231, 2009
272009
Adsorption of thiophene on inorganic MoS2 fullerene-like nanoparticles
M Komarneni, A Sand, U Burghaus
Catalysis letters 129 (1), 66-70, 2009
222009
State-interaction pair-density functional theory
AM Sand, CE Hoyer, DG Truhlar, L Gagliardi
The Journal of chemical physics 149 (2), 024106, 2018
212018
Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with …
AM Sand, DA Mazziotti
The Journal of Chemical Physics 143 (13), 134110, 2015
182015
Adsorption kinetics of methanol in carbon nanotubes revisited–solvent effects and pitfalls in ultra-high vacuum surface science experiments
M Komarneni, A Sand, J Goering, U Burghaus
Chemical Physics Letters 473 (1-3), 131-134, 2009
132009
Adsorption and reaction kinetics of small organic molecules on WS2 nanotubes: An ultra-high vacuum study
M Komarneni, A Sand, P Nevin, A Zak, U Burghaus
Chemical Physics Letters 479 (1-3), 109-112, 2009
112009
Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4
AM Sand, DA Mazziotti
Computational and Theoretical Chemistry 1003, 44-49, 2013
102013
Analytic gradients for state-averaged multiconfiguration pair-density functional theory
TR Scott, MR Hermes, AM Sand, MS Oakley, DG Truhlar, L Gagliardi
The Journal of Chemical Physics 153 (1), 014106, 2020
92020
Calculation of chemical reaction barrier heights by multiconfiguration pair-density functional theory with correlated participating orbitals
AM Sand, KM Kidder, DG Truhlar, L Gagliardi
The Journal of Physical Chemistry A 123 (45), 9809-9817, 2019
92019
Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method
AM Sand, DA Mazziotti
The Journal of Chemical Physics 138 (24), 244102, 2013
92013
Adsorption kinetics of small organic molecules on thick and thinner layers of carbon nanotubes
M Komarneni, A Sand, M Lu, U Burghaus
Chemical Physics Letters 470 (4-6), 300-303, 2009
82009
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states
TR Scott, MS Oakley, MR Hermes, AM Sand, R Lindh, DG Truhlar, ...
The Journal of Chemical Physics 154 (7), 074108, 2021
42021
Erratum:“Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene”[J. Chem. Phys. 146 …
AM Sand, DG Truhlar, L Gagliardi
The Journal of Chemical Physics 146 (18), 189901, 2017
42017
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