X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (51728) 51728
Publication (3806) 3806
Book Chapter (226) 226
Conference Proceeding (89) 89
Book Review (15) 15
Dissertation (13) 13
Paper (13) 13
Book / eBook (10) 10
Government Document (9) 9
Web Resource (3) 3
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (22286) 22286
physics, atomic, molecular & chemical (18514) 18514
basis-sets (15106) 15106
gaussian-basis sets (13048) 13048
total-energy calculations (10735) 10735
chemistry, multidisciplinary (7491) 7491
wave basis-set (7477) 7477
basis-set (6084) 6084
ab-initio (6046) 6046
correlated molecular calculations (5557) 5557
chemistry, inorganic & nuclear (5239) 5239
density-functional theory (5204) 5204
analysis (4977) 4977
molecular-orbital methods (4866) 4866
materials science, multidisciplinary (4777) 4777
atoms (4473) 4473
chemistry (4221) 4221
physics, condensed matter (4055) 4055
augmented-wave method (3730) 3730
index medicus (3528) 3528
density functional theory (3495) 3495
density (3429) 3429
wave-functions (3325) 3325
spectroscopy (3324) 3324
electronic-structure (3177) 3177
density functionals (2982) 2982
chemical properties (2957) 2957
metals (2819) 2819
mathematical analysis (2775) 2775
approximation (2731) 2731
complexes (2511) 2511
chemistry, organic (2482) 2482
molecular calculations (2440) 2440
research (2408) 2408
nanoscience & nanotechnology (2388) 2388
hydrogen (2370) 2370
molecules (2105) 2105
initio molecular-dynamics (2087) 2087
energy (2083) 2083
quantum theory (2036) 2036
physics, applied (1996) 1996
exchange (1950) 1950
spectra (1911) 1911
energies (1892) 1892
crystal-structure (1880) 1880
usage (1879) 1879
thermodynamics (1859) 1859
auxiliary basis-sets (1842) 1842
adsorption (1800) 1800
gas-phase (1701) 1701
dft (1698) 1698
ligands (1660) 1660
correlation-energy (1653) 1653
molecular structure (1605) 1605
clusters (1572) 1572
models, molecular (1560) 1560
chemical sciences (1542) 1542
physics (1532) 1532
molecular-dynamics (1508) 1508
effective core potentials (1441) 1441
transition (1440) 1440
dichtefunktionaltheorie (1405) 1405
electronic structure (1398) 1398
hartree-fock (1384) 1384
basis sets (1370) 1370
organic chemistry (1366) 1366
catalysis (1314) 1314
atoms li (1311) 1311
perturbation-theory (1310) 1310
generalized gradient approximation (1303) 1303
electrons (1288) 1288
structure (1280) 1280
density functional calculations (1279) 1279
water (1245) 1245
oxidation (1241) 1241
valence basis-sets (1232) 1232
consistent basis-sets (1196) 1196
computer simulation (1179) 1179
ab initio calculations (1174) 1174
electron correlation (1172) 1172
dynamics (1171) 1171
excited-states (1161) 1161
physical chemistry (1156) 1156
elements (1127) 1127
semiconductors (1116) 1116
hydrogen bonding (1112) 1112
systems (1109) 1109
derivatives (1084) 1084
ab-initio calculations (1082) 1082
mathematical models (1078) 1078
pseudopotentials (1067) 1067
organic-molecules (1049) 1049
quantum chemistry (1040) 1040
stability (1038) 1038
thermochemistry (1012) 1012
reactivity (1003) 1003
model (980) 980
physics, multidisciplinary (944) 944
compact effective potentials (931) 931
crystallography (929) 929
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (51618) 51618
Chinese (211) 211
German (170) 170
French (124) 124
Russian (42) 42
Japanese (33) 33
Portuguese (10) 10
Spanish (3) 3
Czech (2) 2
Hungarian (1) 1
Korean (1) 1
Ukrainian (1) 1
Welsh (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemical Communications, ISSN 1359-7345, 2017, Volume 53, Issue 88, pp. 12052 - 12055
Only a few studies on the use of halogen bonding in catalysis have been published so far. Herein, (benz) imidazolium-based halogen bond donors are used as... 
ORGANOCATALYSIS | BASIS-SETS | DONORS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Physical Review Letters, ISSN 0031-9007, 04/2011, Volume 106, Issue 17, p. 173001
We study whether tunnel ionization of aligned molecules can be used to map out the electronic structure of the ionizing orbitals. We show that the common view,... 
ATOMS | DIFFRACTION | BASIS-SETS | PHYSICS, MULTIDISCIPLINARY
Journal Article
by Huang, RY and Xu, H
SCIENCE, ISSN 0036-8075, 03/2018, Volume 359, Issue 6381
Zhang et al. (Reports, 27 January 2017, p. 374) reported synthesis of a cyclo-N-5(-) ion putatively stabilized in a solid-state salt by hydrogen bonding from... 
DENSITY | MULTIDISCIPLINARY SCIENCES | GAUSSIAN-BASIS SETS
Journal Article
RSC Advances, ISSN 2046-2069, 2018, Volume 8, Issue 36, pp. 20259 - 20262
The authors reply to the comment by R. P. Steer discussing the reasons for their incorrect assignment of the luminescence decay of the novel compound... 
CHEMISTRY, MULTIDISCIPLINARY | BASIS-SETS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2011, Volume 133, Issue 48, pp. 19286 - 19289
A dysprosium(III) sandwich complex, [Dy-III(COT '')(2)Li(THE)(DME)], was synthesized using 1,4-bis(trimethylsilyl)cyclooctatetraenyl dianion (COT ''). The... 
CYCLOOCTATETRAENYL | DIANION | MAGNETIZATION | COMPLEXES | BASIS-SETS | CRYSTAL | MOLECULE-MAGNET | DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | YTTRIUM
Journal Article
中国物理快报:英文版, ISSN 0256-307X, 2018, Volume 35, Issue 1, pp. 27 - 31
We describe high-level ab initio calculations on the BH2, HBF, HBCl and HBBr radicals. Molecular structure,vibrational frequencies and potential energy curves... 
PHYSICS, MULTIDISCIPLINARY | BASIS-SETS
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 2015, Volume 51, Issue 18, pp. 3899 - 3902
Reactions of laser-ablated U atoms with (CN)(2) produce UNC, U(NC)(2), and U(NC)(4) as the major products, identified from their Ar matrix infrared spectra and... 
DENSITY | COMPLEXES | BASIS-SETS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 139, Issue 13, p. 134101
In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles-and doubles coupled cluster (DLPNO-CCSD)... 
PERTURBATION-THEORY | PNO-CI | CONFIGURATION-INTERACTION | CORRECTION T | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | VIRTUAL ORBITALS | BASIS-SETS | CCSD(T) | CORRELATION ENERGIES | ELECTRON CORRELATION METHODS
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 06/2014, Volume 53, Issue 12, pp. 5896 - 5898
Pseudooctahedral mononuclear cobat(II) complex [Co(abt)(2)(tcm)(2)] (1), where abpt = 4-amino3,5-bis(2-pyridyl)-1,2,4-triazole and tcm = tricyanomethanide... 
ATOMS LI | COMPLEX | ZETA VALENCE QUALITY | STATE PERTURBATION-THEORY | IMPLEMENTATION | FORMULATION | EFFICIENT | GAUSSIAN-BASIS SETS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
RSC Advances, ISSN 2046-2069, 12/2015, Volume 5, Issue 130, pp. 107421 - 107429
Di-n-alkyl phosphine oxides (DAPOs) with different alkyl chain length viz. C-6, C-7, C-8 and C-10 and their corresponding Th(IV) and La(III) complexes were... 
PHOSPHORUS | BASIS-SETS | CHEMISTRY, MULTIDISCIPLINARY | VALENCE
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 11/2014, Volume 12, Issue 43, pp. 8737 - 8744
This study presents a showcase for the novel Quantum Chemistry Electron Ionization Mass Spectrometry (QCEIMS) method on five FDA-approved drugs. The method... 
CHEMISTRY, ORGANIC | KINETICS | BASIS-SETS
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 01/2016, Volume 81, Issue 2, pp. 450 - 457
Aryl or vinyl substituted bis-propargyl ethers upon base treatment generally form phthalans via the Garratt-Braverman (GB) cyclization pathway. In a major... 
CHEMISTRY, ORGANIC | ATOMS | ENERGY | BASIS-SETS | APPROXIMATION
Journal Article
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, ISSN 0002-7863, 10/2013, Volume 135, Issue 42, pp. 15823 - 15829
A complete mechanism for the proton-dependent electrocatalytic reduction of CO2 to CO by fac-Re(bpy)(CO)(3)Cl that is consistent with experimental observations... 
PYRIDINIUM | METHANOL | MOLECULAR CALCULATIONS | HOMOGENEOUS CATALYSTS | ELECTROCHEMICAL REDUCTION | HYDROGEN ELECTRODE | BASIS-SETS | POTENTIALS | ENERGIES | CARBON-DIOXIDE | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
DALTON TRANSACTIONS, ISSN 1477-9226, 2016, Volume 45, Issue 7, pp. 3158 - 3162
The enthalpies of the reactions AnO(2)(+) -> AnO(+) + O and AnO(2)(+) + H2O -> AnO(2)(H2O)(+), and those of the isomerisation of the latter to AnO(OH)(2)(+),... 
SERIES | COMPLEXES | HYDROLYSIS | BASIS-SETS | EXCHANGE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 09/2019, Volume 84, Issue 17, pp. 11366 - 11371
While studying the environmental fate of potent endocrine-active steroid hormones, we observed the formation of an intramolecular [2 + 2] photocycloaddition... 
CHEMISTRY, ORGANIC | BASIS-SETS | SYNTHETIC PROGESTINS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2018, Volume 140, Issue 46, pp. 15641 - 15645
Developing new strategies to activate and cleave C-H bonds is important for a broad range of applications. Recently a new approach for C-H bond activation... 
BASIS-SETS | CONTINUUM | MODELS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2017, Volume 139, Issue 1, pp. 373 - 380
The pursuit of single-molecule magnets (SMMs) with better performance urges new molecular design that can endow SMMs larger magnetic anisotropy. Here we report... 
ATOMS LI | BEHAVIOR | LIGATION SYNTHESIS | LANTHANIDE COMPLEXES | COBALT(II) | EXCHANGE | BLOCKING | ANISOTROPY | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | ION MAGNET | Chemical bonds | Ligands | Usage | Anisotropy | Analysis | Research
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2010, Volume 133, Issue 24, pp. 244103 - 244103-9
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron... 
BENCHMARKS | ACCURATE | CONSISTENT BASIS-SETS | RARE-GAS ATOMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE CORRELATION ENERGIES | Physics - Chemical Physics
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 05/2019, Volume 58, Issue 9, pp. 6257 - 6267
The reaction of [Ni(COD)(2)] (COD; cyclooctadiene) in THF with the NNN-pincer ligand bis(imino)-pyridyl (L-1) reveals a susceptibility to oxidation in an inert... 
BASIS-SETS | MOLECULAR CALCULATIONS | STRENGTHS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2014, Volume 10, Issue 4, pp. 1599 - 1607
A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bulk phases is developed entirely from "first principles" by... 
DIMER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | PREDICTIONS | BASIS-SETS | MODEL | SIMULATIONS | SPECTRUM
Journal Article
No results were found for your search.

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