X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (633) 633
Publication (116) 116
Patent (100) 100
Conference Proceeding (43) 43
Book Chapter (28) 28
Book / eBook (9) 9
Book Review (7) 7
Web Resource (4) 4
Dissertation (2) 2
Magazine Article (2) 2
Government Document (1) 1
Trade Publication Article (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (162) 162
physics, atomic, molecular & chemical (156) 156
chemistry (123) 123
chemistry, multidisciplinary (79) 79
metallurgy (77) 77
adhesives (74) 74
dyes (74) 74
lakes (74) 74
miscellaneous applications of materials (74) 74
miscellaneous compositions (74) 74
mordants (74) 74
natural resins (74) 74
organic dyes or closely-related compounds for producing dyes (74) 74
paints (74) 74
polishes (74) 74
index medicus (70) 70
physics - chemical physics (62) 62
humans (55) 55
density-functional theory (54) 54
physics - computational physics (47) 47
gaussian-basis sets (42) 42
basis-sets (39) 39
auxiliary basis-sets (37) 37
chemistry, inorganic & nuclear (36) 36
energy (33) 33
density functional calculations (32) 32
electronic-structure (32) 32
female (32) 32
analysis (31) 31
approximate coulomb potentials (31) 31
approximation (31) 31
density-functional calculations (30) 30
male (30) 30
quantum chemistry (30) 30
condensed matter - strongly correlated electrons (28) 28
quantum physics (28) 28
models, molecular (27) 27
organic chemistry (27) 27
research (27) 27
dyeing leather, furs, or solid macromolecular substances inany form (26) 26
dyeing or printing textiles (26) 26
flexible materials not otherwise provided for (26) 26
laundering (26) 26
paper (26) 26
textiles (26) 26
treatment of textiles or the like (26) 26
correlation-energy (25) 25
density (25) 25
ab-initio (24) 24
ab-initio calculations (24) 24
molecules (24) 24
quantum-chemistry (24) 24
systems (24) 24
density functional theory (23) 23
exchange (23) 23
mathematics, interdisciplinary applications (23) 23
quantum-chemical calculation (23) 23
atoms (22) 22
matrix renormalization-group (22) 22
physics (22) 22
algorithms (21) 21
chemical paint or ink removers (21) 21
coating compositions, e.g. paints, varnishes orlacquers (21) 21
correcting fluids (21) 21
filling pastes (21) 21
inks (21) 21
pastes or solids for colouring or printing (21) 21
quantum theory (21) 21
use of materials therefor (21) 21
woodstains (21) 21
adult (20) 20
mathematical analysis (20) 20
middle aged (20) 20
usage (20) 20
complexes (19) 19
animals (18) 18
density functionals (18) 18
molecular structure (18) 18
catalysis (17) 17
chemical properties (17) 17
mathematics (17) 17
raman spectroscopy (17) 17
thermodynamics (17) 17
chemical sciences (16) 16
condensed matter - materials science (16) 16
mathematics - combinatorics (16) 16
natural sciences (16) 16
wave-functions (16) 16
atoms li (15) 15
electron correlation (15) 15
electronic-structure calculations (15) 15
entanglement (15) 15
iron (15) 15
perturbation-theory (15) 15
transition-metal-complexes (15) 15
aged (14) 14
computer science (14) 14
crystal-structure (14) 14
ligands (14) 14
mathematical models (14) 14
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (729) 729
German (102) 102
French (60) 60
Spanish (7) 7
Chinese (6) 6
Portuguese (6) 6
Danish (2) 2
Turkish (2) 2
Korean (1) 1
Swedish (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Journal of Physical Chemistry A, ISSN 1089-5639, 01/2019, Volume 123, Issue 2, pp. 385 - 399
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic... 
RIGID MOLECULAR DOCKING | FORCE-FEEDBACK | REACTION PATHS | STATIONARY-POINTS | POTENTIAL-ENERGY SURFACES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTION-MECHANISM GENERATOR | FINDING SADDLE-POINTS | CHEMISTRY, PHYSICAL | TRANSITION-STATE SEARCHES | AUTOMATED DISCOVERY
Journal Article
by Shimizu, H and Astapova, I and Ramadoss, P and Vella, K and Ye, F and Bilban, M and Cohen, R and Hollenberg, A.N and Werneck-de-Castro, J.S and Fonseca, T and Fonseca, T and Ignacio, D.L and Fernandes, G and Fernandes, G and Baldanza, M and Rangel, I.F and Balazs, G and Miranda, M.F and Andrade, C and Bianco, A and Bianco, A and Stan, M.N and Garrity, J.A and Thapa, P and Bradley, E.A and Bahn, R.S and Brose, M.S and Sherman, S.I and Schöffski, P and Elisei, R and Schlumberger, M and Wirth, L and Mangeshkar, M and Aftab, D.T and Clary, D.O and Cohen, E.E and Gruenwald, G and Traikovic-Arsic, M and Klutz, K and Gupta, A and Schwenk, N and Knoop, K and Braren, R and Settles, M and Senekowitsch-Schmidtke, R and Schwaiger, M and Wagner, E and Göke, B and Ogris, M and Siveke, J and Spitzweg, C and Wennerberg, E and Ekblad, L and Juhlin, C and Höög, A and Sviatoha, V and Zedenius, J and Zedenius, J and Larsson, C and Kaminskyy, V.O and Zhivotovsky, B and Wennerberg, J and Lundqvist, A and Boufraqech, M and Zhang, L and Jain, M and Patel, D and Ellis, R and Xiong, Y and He, M and He, M and Nilubol, N and Nilubol, N and Merino, M and Kebebew, E and Kebebew, E and Ma, R and Latif, R and Davies, T.F and Vella, K and Astapova, I and Ye, F and Hollenberg, A.N and Kim, D and Park, J and Cheng, S and Bliddal, S and Feldt-Rasmussen, U and Boas, M and Faber, J and Juul, A and Larsen, T and Friis-Hansen, L and Hilsted, L and Tabor, A and Hansen, D.P and Takeshima, K and Inaba, H and Furukawa, Y and Yamaoka, H and ...
Thyroid, ISSN 1050-7256, 10/2013, Volume 23, Issue S1, pp. A-1 - A-114
Journal Article
by Willoughby, K.A and McAndrews, M and Rovet, J.F and Kniery, K.R and Friedlander, P and Kethman, W and Kandil, E and Ball, D and Sherman, S and Jarzab, B and Cabanillas, M and Licitra, L and Pacini, F and Martins, R.G and Robinson, B and McCaffrey, J.C and Shah, M.H and Bodenner, D and Allison, R and Newbold, K and Elisei, R and Sachdev, P and Kadowaki, T and Funahashi, Y and O'Brien, J.P and Schlumberger, M and Schlumberger, M and Borget, I and Catargi, B and Déandréis, D and Zerdoud, S and Bridji, B and Bardet, S and Leenhardt, L and Bastie, D and Schvartz, C and Vera, P and Morel, O and Benisvy, D and Bournaud, C and Bonichon, F and Dejax, C and Toubert, M and Benhamou, E and Ryder, M and Gild, M and Ghossein, R and Ghossein, R and Knauf, J and Fagin, J.A and Smith, V.E and Smith, V.E and Read, M.L and Read, M.L and Lewy, G.D and Fong, J.C and Seed, R.I and Seed, R.I and Sharma, N and Kwan, P and Ryan, G.A and Darras, V.M and Boelaert, K and Franklyn, J.A and McCabe, C.J and McCabe, C.J and Ehrenkranz, J and Scanlon, T.S and Huang, L and Huggins, L.A and Goldberg, I.J and Brandt, M.P and Pringle, D.R and Saji, M and McCarty, S.K and Ringel, M.D and Kirschner, L.S and Jhiang, S.M and Virili, C and Santaguida, M and Del Duca, S and Gargano, L and Centanni, M and Dosiou, C and Barnes, J and Schwartz, A and Negro, R and Crapo, L.M and Stagnaro-Green, A and Katz, P.M and Braverman, L.E and Tomlinson, G and He, X and Vertes, J and Okun, N and Walfish, P.G and Feig, D and Leung, A.M and Braverman, L.E and Schuller, K and ...
Thyroid, ISSN 1050-7256, 10/2011, Volume 21, Issue S1, pp. A-1 - A-110
Journal Article
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2012, Volume 112, Issue 23, pp. 3661 - 3684
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 12/2018, Volume 118, Issue 24, pp. e25799 - n/a
Journal Article
Chimia, ISSN 0009-4293, 04/2016, Volume 70, Issue 4, pp. 244 - 251
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and... 
Matrix product operators | Tensor network states | Strong electron correlation | Ab initio quantum chemistry | DMRG | METHYLENE | MATRIX RENORMALIZATION | STATE | FORMULATION | CHEMISTRY, MULTIDISCIPLINARY | ab initio quantum chemistry | PERTURBATION-THEORY | QUANTUM RENORMALIZATION-GROUPS | TRANSITION-METAL | CHEMISTRY | SYSTEMS | DENSITY-FUNCTIONAL THEORY
Journal Article
Chemistry (Weinheim an der Bergstrasse, Germany), ISSN 0947-6539, 07/2018, Volume 24, Issue 56, pp. 15067 - 15079
Introducing one or two alkynyl-iron moieties onto a carbo[6]helicene results in organometallic helicenes (2a,b) displaying strong chiroptical activity combined... 
Chemical Sciences | Coordination chemistry
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2456 - 2468
Journal Article
Chem. Sci, ISSN 2041-6520, 2014, Volume 5, Issue 11, pp. 4474 - 4482
When investigating the mode of hydrogen activation by [Fe] hydrogenases, not only is the chemical reactivity at the active site of importance but also the... 
Journal Article