X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (5) 5
physics, atomic, molecular & chemical (4) 4
thymine (3) 3
ab-initio (2) 2
adiabatic flow (2) 2
algorithms (2) 2
coupled-cluster methods (2) 2
electronic structure (2) 2
electrostatics (2) 2
excited-states (2) 2
ionization (2) 2
isomers (2) 2
plesset perturbation-theory (2) 2
synchrotrons (2) 2
water (2) 2
water - chemistry (2) 2
37 (1) 1
7-hydroxyquinoline (1) 1
99 (1) 1
[ chim.theo ] chemical sciences/theoretical and/or physical chemistry (1) 1
accuracy (1) 1
acid-base reactions (1) 1
algebra (1) 1
analysis (1) 1
analytic gradients (1) 1
approximate integrals (1) 1
atoms (1) 1
auxiliary basis-sets (1) 1
basis-sets (1) 1
benchmark interaction energies (1) 1
benchmarks (1) 1
beryllium (1) 1
bond-breaking (1) 1
charge (1) 1
chemical sciences (1) 1
chemistry (1) 1
chemistry, multidisciplinary (1) 1
clusters (1) 1
computational modelling (1) 1
computer programs (1) 1
computer science (1) 1
computer simulation (1) 1
configuration-interaction (1) 1
configuration-interaction method (1) 1
consistent wave-functions (1) 1
coupled cluster calculations (1) 1
coupled-cluster theory (1) 1
coupled‐cluster theory (1) 1
decomposition (1) 1
density (1) 1
density functional theory (1) 1
density-functional theory (1) 1
dimer cation (1) 1
dipole moment (1) 1
dipole moments (1) 1
dissociation energies (1) 1
dna bases (1) 1
double substitutions (1) 1
doubles model (1) 1
drying (1) 1
dynamics (1) 1
efficiency (1) 1
electrochemistry (1) 1
electron (1) 1
electron correlation (1) 1
electronic structure theory (1) 1
electronic-structure (1) 1
electronic-structure calculations (1) 1
energy (1) 1
excitation (1) 1
excitation-energies (1) 1
excitation-energy transfer (1) 1
fitting basis-sets (1) 1
fragment potential method (1) 1
gas-phase (1) 1
gaussian-basis sets (1) 1
general and miscellaneous (1) 1
generalized gradient approximation (1) 1
ground states (1) 1
guanine tautomers (1) 1
hydration (1) 1
hydrogen (1) 1
hydroxyl radicals (1) 1
independent partitioning technique (1) 1
index medicus (1) 1
inorganic, organic, physical, and analytical chemistry (1) 1
ionization energies (1) 1
ionization-potentials (1) 1
ionized states (1) 1
isomerism (1) 1
libraries (1) 1
mathematical models (1) 1
matrix renormalization-group (1) 1
mediated (1) 1
methods (1) 1
microhydration (1) 1
microhydration, ionization, thymine (1) 1
migration (1) 1
model (1) 1
models, molecular (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


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, 2013, Volume 139, Issue 13, p. 134105
We present a general implementation of the resolution-of-the-identity (RI) and Cholesky decomposition (CD) representations of electron repulsion integrals... 
AUXILIARY BASIS-SETS | FITTING BASIS-SETS | ENERGY | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DECOMPOSITION | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | ATOMS | MODEL | RI-MP2 | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2010, Volume 132, Issue 1, pp. 014109 - 014109-13
Journal Article
01/2013, ISBN 1303467712
In this thesis we use quantum mechanics to study basic properties of microhydrated nucleobases—essential building blocks of DNA. Water plays a central role in... 
Computer science | Physical chemistry
Dissertation
Faraday Discussions, ISSN 1359-6640, 01/2011, Volume 150, pp. 313 - 330
A combined theoretical and experimental study of the effect of microhydration on ionization energies (IEs) of thymine is presented. The experimental IEs are... 
Adiabatic flow | Synchrotrons | Ionization | Thymine | Charge | Electrostatics | Isomers | Dipole moment
Journal Article
No results were found for your search.

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