A. Sand

发表

Self-assembled fatty acid crystalline coatings display superhydrophobic antimicrobial properties

E. Segal, N. Massad-Ivanir, I. Polishchuk, 2022, Materials today. Bio.

Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

D. Truhlar, L. Gagliardi, M. Hermes, 2020, The Journal of chemical physics.

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4

D. Mazziotti, A. Sand, 2013 .

Analytic gradients for compressed multistate pair-density functional theory

R. Lindh, D. Truhlar, M. Hermes, 2022, Molecular Physics.

State-interaction pair-density functional theory.

Donald G Truhlar, Laura Gagliardi, Chad E Hoyer, 2018, The Journal of chemical physics.

Analytic Gradients for Complete Active Space Pair-Density Functional Theory.

Donald G Truhlar, Roland Lindh, Laura Gagliardi, 2017, Journal of chemical theory and computation.

Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

Donald G Truhlar, Laura Gagliardi, Andrew M Sand, 2017, The Journal of chemical physics.

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals.

Donald G Truhlar, Laura Gagliardi, D. Truhlar, 2016, Journal of chemical theory and computation.

A multiconfiguration pair-density functional theory-based approach to molecular junctions.

Andrew M. Sand, E. P. Hoy, Justin Malme, 2021, The Journal of chemical physics.

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals.

D. Truhlar, L. Gagliardi, Andrew M. Sand, 2019, The journal of physical chemistry. A.

Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method.

D. Mazziotti, A. Sand, 2013, The Journal of chemical physics.

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

Ya‐Ping Sun, U. Burghaus, L. Veca, 2009 .

Adsorption of Thiophene on Inorganic MoS2 Fullerene-Like Nanoparticles

U. Burghaus, M. Komarneni, Andrew M. Sand, 2009 .

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Rebecca K. Carlson, Mickaël G. Delcey, Chad E. Hoyer, 2023, Journal of chemical theory and computation.

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

R. Lindh, D. Truhlar, L. Gagliardi, 2021, Journal of Chemical Physics.

Synthesis and characterization of WS2 nanotube supported cobalt catalyst for hydrodesulfurization

R. Tenne, R. Popovitz‐Biro, Y. Feldman, 2012 .

Synthesis and photophysics of benzotexaphyrin: a near-infrared emitter and photosensitizer.

Wenfang Sun, T. Lu, Pin Shao, 2008, Journal of the American Chemical Society.

Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene.

D. Mazziotti, Christine A. Schwerdtfeger, A. Sand, 2012, The Journal of chemical physics.

Adsorption kinetics of methanol in carbon nanotubes revisited – solvent effects and pitfalls in ultra-high vacuum surface science experiments

U. Burghaus, J. Goering, M. Komarneni, 2009 .

Adsorption kinetics of small organic molecules on thick and thinner layers of carbon nanotubes

U. Burghaus, M. Komarneni, Ming Lu, 2009 .