X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
physics, atomic, molecular & chemical (26) 26
chemistry, physical (25) 25
density-functional theory (11) 11
ab-initio (7) 7
electronic-structure (7) 7
bond-breaking (5) 5
clusters (5) 5
energy differences (5) 5
excitation (5) 5
excited-states (5) 5
oxidation (5) 5
size-consistent (5) 5
basis-sets (4) 4
binuclear complexes (4) 4
configuration-interaction (4) 4
inorganic, organic, physical and analytical chemistry (4) 4
materials science, multidisciplinary (4) 4
model (4) 4
molecules (4) 4
nanoscience & nanotechnology (4) 4
photoelectron-spectroscopy (4) 4
wave-functions (4) 4
algorithms (3) 3
analysis (3) 3
biquadratic exchange (3) 3
catalysts (3) 3
chemical properties (3) 3
chemistry (3) 3
configuration interaction (3) 3
convergence acceleration (3) 3
density (3) 3
density functionals (3) 3
electronic structure (3) 3
electrons (3) 3
evaluation (3) 3
heavy water (3) 3
oniom (3) 3
organic chemistry (3) 3
plesset perturbation-theory (3) 3
quantum chemistry (3) 3
quantum electronic structure (3) 3
quantum renormalization-groups (3) 3
self-consistent-field (3) 3
silicon (3) 3
wave functions (3) 3
a: molecular structure, quantum chemistry, general theory (2) 2
approximation (2) 2
approximations (2) 2
austausch (2) 2
computation (2) 2
couplings (2) 2
crystalline tetracene (2) 2
density functional theory (2) 2
dimers (2) 2
dissoziation (2) 2
electron correlation (2) 2
electron spin (2) 2
exchanging (2) 2
excitation-energies (2) 2
gas-phase (2) 2
generalized gradient approximation (2) 2
geometry optimizations (2) 2
hamiltonians (2) 2
hydrides (2) 2
hydrogen (2) 2
ion-molecule collisions (2) 2
kinetics (2) 2
ligand (2) 2
mathematical analysis (2) 2
mathematical models (2) 2
matrix renormalization-group (2) 2
metal-complexes (2) 2
methane (2) 2
molecular clusters (2) 2
molecular-energies (2) 2
molecular-orbitals (2) 2
molecular-systems (2) 2
molybdenum (2) 2
orbitals (2) 2
physics - quantum physics (2) 2
potenzielle energie (2) 2
projection operators (2) 2
reaction kinetics (2) 2
reactivity (2) 2
selective oxidation (2) 2
simulation (2) 2
singular value decomposition (2) 2
sites (2) 2
spectroscopy (2) 2
spin (2) 2
spin flip (2) 2
structure (2) 2
thermochemistry (2) 2
transition element compounds (2) 2
transition elements (2) 2
tungsten compounds (2) 2
united states (2) 2
usage (2) 2
valence-bond (2) 2
water (2) 2
more...
Library Location Library Location
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2019
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 07/2019, Volume 10, Issue 1, pp. 3007 - 9
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading... 
ORBITALS | CONFIGURATION-INTERACTION | EXACT WAVE-FUNCTION | MULTIDISCIPLINARY SCIENCES | Computers | Organic chemistry | Algorithms | Simulation | Computer simulation | Adaptive algorithms | Hardware | Wave functions | Quantum computers
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2017, Volume 13, Issue 10, p. 4818
An approximate wave function ansatz is presented which describes low-energy states of a highly clustered molecular system as a linear combination of multiple... 
Tensors | Approximation | Mathematical analysis | Lattices (mathematics) | Clusters | Hamiltonian functions | Molecular chains | Singular value decomposition
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 2019, Volume 15, Issue 2, pp. 1053 - 1064
We present a simple approach for orbital space partitioning to be employed in the projection-based embedding theory developed by Goodpaster and co-workers... 
INTEGRALS | AUXILIARY BASIS-SETS | ENERGY | MOLECULAR-ORBITALS | APPROXIMATIONS | ONIOM | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BOYS | CHEMISTRY, PHYSICAL | GEOMETRY OPTIMIZATION | MODEL | Diels-Alder reactions | Partitions | Carbon nanotubes | Molecular orbitals | Embedding | Decomposition | Critical point | Subspaces | Butadiene | Singular value decomposition
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 04/2019, Volume 15, Issue 4, pp. 2278 - 2290
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2014, Volume 10, Issue 2, pp. 589 - 599
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2014, Volume 141, Issue 13
We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the... 
SPIN | DENSITY FUNCTIONAL METHOD | ELECTRONS | SYMMETRY BREAKING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EVALUATION | SPIN FLIP | COUPLINGS | HAMILTONIANS | COUPLING CONSTANTS | ELECTRONIC STRUCTURE | WAVE FUNCTIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2016, Volume 12, Issue 9, pp. 4263 - 4273
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2017, Volume 13, Issue 10, pp. 4818 - 4828
An approximate wave function ansatz is presented which describes low-energy states of a highly clustered molecular system as a linear combination of multiple... 
INITIO QUANTUM-CHEMISTRY | CONVERGENCE ACCELERATION | PAIR NATURAL ORBITALS | MATRIX RENORMALIZATION-GROUP | WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | VIRTUAL ORBITAL SPACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXCITONIC METHOD | ELECTRON CORRELATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2011, Volume 7, Issue 5, pp. 1336 - 1343
Journal Article
ISSN 1463-9076, 10/2014, Volume 16, Issue 41, pp. 22694 - 2275
In this paper, we report the development, implementation, and assessment of a novel method for describing strongly correlated systems, spin-flip non-orthogonal... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2012, Volume 8, Issue 8, pp. 2669 - 2675
A common approach to approximating the full electronic energy of a molecular system is to first divide the system into nonoverlapping (disjoint) fragments and... 
WATER CLUSTERS | GROUND-STATE ENERGIES | ORBITAL METHOD | WEAKLY-BOUND CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPUTATIONAL METHOD | GEOMETRY OPTIMIZATIONS | LARGE SYSTEMS | TAILORING APPROACH | MULTICENTERED QM/QM | EFFICIENT
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2010, Volume 6, Issue 10, pp. 3131 - 3136
The inability to describe charge redistribution from regions I to II at the high level of theory imposes limitations on the general applicability of the our... 
Quantum Electronic Structure
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 2015, Volume 6, Issue 10, pp. 1982 - 1988
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2014, Volume 141, Issue 13, p. 134111
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2019, Volume 123, Issue 32, pp. 6996 - 7006
We investigate how different chemical environments influence magnetic properties of terbium(III) (Tb)-based single-molecule magnets (SMMs), using... 
SPIN DYNAMICS | DESIGN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LANTHANIDE COMPLEXES | CHEMISTRY, PHYSICAL | ION MAGNETS | QUBITS
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2017, Volume 8, Issue 22, pp. 5472 - 5478
Because of the potential for increasing solar cell efficiencies, significant effort has been spent understanding the mechanism of singlet fission. We provide a... 
GROUND-STATE | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | MODEL | MOLECULES | RADIATIONLESS TRANSITIONS | TRIPLET-TRIPLET ANNIHILATION | FLUORESCENCE | PENTACENE THIN-FILMS | EXCITON FISSION | CRYSTALLINE TETRACENE
Journal Article
Astrophysical Journal, ISSN 0004-637X, 06/2013, Volume 770, Issue 1, pp. 1 - 14
Organosilicon species such as silicon carbide and silicon dicarbide are considered as key molecular building blocks in the chemical evolution of the... 
Stellar envelopes | Grains | Asymptotic properties | Silicon | Formations | Chemical evolution | Interstellar matter | Radicals
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.