X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
oniom (587) 587
chemistry, physical (380) 380
chemistry, multidisciplinary (176) 176
physics, atomic, molecular & chemical (166) 166
index medicus (142) 142
ab-initio (133) 133
analysis (116) 116
chemistry (114) 114
dft (114) 114
oniom method (114) 114
density-functional theory (95) 95
quantum theory (94) 94
models, molecular (90) 90
adsorption (89) 89
geometry optimization (87) 87
biochemistry & molecular biology (76) 76
catalysis (66) 66
density functional theory (66) 66
density (65) 65
qm/mm (64) 64
thermodynamics (64) 64
zeolites (62) 62
crystal-structure (48) 48
hydrogen bonding (48) 48
density functionals (43) 43
biophysics (42) 42
molecular-dynamics simulations (42) 42
hydrogen (40) 40
optimization (40) 40
chemical properties (39) 39
computer simulation (39) 39
energy (39) 39
mechanism (39) 39
molecular-mechanics (39) 39
computer science, interdisciplinary applications (38) 38
models (37) 37
organic chemistry (37) 37
force-field (36) 36
binding sites (35) 35
energies (35) 35
physical chemistry (34) 34
materials science, multidisciplinary (33) 33
mathematics, interdisciplinary applications (33) 33
proteins (33) 33
binding (32) 32
complexes (32) 32
dynamics (32) 32
enzymes (32) 32
molecular-dynamics (32) 32
theoretical and computational chemistry (32) 32
water (32) 32
molecular structure (31) 31
molecular-orbital methods (31) 31
basis-sets (30) 30
computer applications in chemistry (30) 30
humans (30) 30
nanoscience & nanotechnology (30) 30
oniom calculations (30) 30
molecular dynamics (29) 29
molecular dynamics simulation (29) 29
spectroscopy (29) 29
derivatives (28) 28
engineering, chemical (28) 28
molecules (28) 28
quantum mechanics (28) 28
crystallography (27) 27
ligands (27) 27
protein binding (27) 27
quantum chemistry (27) 27
catalysts (26) 26
mathematical analysis (26) 26
systems (26) 26
zeolite (26) 26
active-site (25) 25
kinetics (25) 25
model (25) 25
models, chemical (25) 25
research (25) 25
benzene (24) 24
peptides (24) 24
thermochemistry (24) 24
chemistry, organic (23) 23
isomerization (23) 23
chemistry, applied (22) 22
ethylene (22) 22
h-zsm-5 (22) 22
protein (22) 22
dna (21) 21
methods (21) 21
oxidation (21) 21
quantum-mechanics (21) 21
semiempirical methods (21) 21
article (20) 20
catalytic domain (20) 20
computer appl. in life sciences (20) 20
framework (20) 20
simulations (20) 20
structure (20) 20
cyclodextrin (19) 19
gas-phase (19) 19
more...
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (804) 804
Chinese (33) 33
Portuguese (10) 10
French (4) 4
German (4) 4
Japanese (2) 2
Spanish (2) 2
Indonesian (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Structural Chemistry, ISSN 1040-0400, 12/2011, Volume 22, Issue 6, pp. 1261 - 1265
Journal Article
Microporous and Mesoporous Materials, ISSN 1387-1811, 01/2020, Volume 292, p. 109732
ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated Brønsted acid sites, the silicon islands and the pore diameter... 
NH3 adsorption | SAPO | ωB97X-D | ONIOM | DME
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 02/2012, Volume 131, Issue 2, pp. 1 - 7
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 05/2012, Volume 18, Issue 5, pp. 1729 - 1734
Journal Article
Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, 11/2012, Volume 363-364, pp. 380 - 386
Quantum chemical calculations were carried out to determine geometries, vibrational frequencies and adsorption energies of NO, NO , N O, and SO molecules on a... 
Gold | DeNO | DFT | ONIOM | Mordenite
Journal Article
Computational Biology and Chemistry, ISSN 1476-9271, 12/2019, Volume 83, p. 107098
Shikimate dehydrogenase (SDH) catalyzes the reversible, NADPH-dependent reduction of 3-dehydroshikimate to shikimate, involved in the shikimate pathway. This... 
NADPH | MD simulations | ONIOM | Shikimate dehydrogenase | Catalytic mechanism
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 04/2003, Volume 109, Issue 3, pp. 125 - 132
We have investigated the S0 and S1 electronic states in bacteriorhodopsin using a variety of QM/MM levels. The decomposition of the calculated excitation... 
Opsin shift – Bacteriorhodopsin – ONIOM – QM/MM – Hybrid methods | Bacteriorhodopsin | Hybrid methods | Opsin shift | QM/MM | ONIOM
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 03/2016, Volume 1080, pp. 56 - 65
The main pathogenic event in Alzheimer’s disease is believed to be the aggregation of the amyloid β-peptides into toxic aggregates. In a previous work we... 
Molecular dynamics simulation | Mimetic peptide inhibitor | MM–GBSA analysis | ONIOM–QTAIM study | Amyloid β-peptide | ONIOM-QTAIM study | MM-GBSA analysis
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 01/2020, Volume 738, p. 136853
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2000, Volume 21, Issue 16, pp. 1419 - 1432
Five years ago Morokuma and colleagues introduced the IMOMO method, which integrates two molecular orbital methods into one calculation. Since then, the method... 
molecular orbital methods | hybrid method | ONIOM method | IMOMO method | Hybrid method | Molecular orbital methods | STATES | DIELS-ALDER REACTIONS | MODEL | CHEMISTRY, MULTIDISCIPLINARY | SCHEME | BOND-DISSOCIATION ENERGIES | ACCURATE CALCULATIONS | ONIOM | ATOMS | GEOMETRY OPTIMIZATION | ELECTRON CORRELATION
Journal Article
BBA - Bioenergetics, ISSN 0005-2728, 09/2019, Volume 1860, Issue 9, pp. 699 - 707
Time-resolved (P700 A – P700A ) FTIR difference spectra have been obtained using photosystem I (PSI) particles with several different quinones incorporated... 
Photosystem I | Electron transfer | Time-resolved FTIR | Density functional theory | Photosynthesis | ONIOM
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 11/2018, Volume 36, Issue 15, pp. 3926 - 3937
Propanidid is an intravenous anesthetic with transient action and rapid recovery features, but it is clinically unacceptable due to its side effects. AZD-3043,... 
A | R | molecular docking | ONIOM | AZD-3043 | GABA | propanidid
Journal Article
Accounts of Chemical Research, ISSN 0001-4842, 04/2016, Volume 49, Issue 4, pp. 763 - 773
The artificial force induced reaction (AFIR) method in the global reaction route mapping (GRRM) strategy is an automatic approach to explore all important... 
SYSTEMATIC EXPLORATION | ONIOM METHOD | MUKAIYAMA ALDOL REACTIONS | MECHANISM | POTENTIAL-ENERGY SURFACES | AQUEOUS-MEDIA | CONICAL INTERSECTION STRUCTURES | SEARCH METHOD | DENSITY-FUNCTIONAL THEORY | REACTION PATHWAYS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2016, Volume 37, Issue 9, pp. 861 - 870
A new computational protocol relying on the use of electrostatic embedding, derived from QM/QM’ ONIOM calculations, to simulate the effect of the crystalline... 
DFT | TD‐DFT | photophysics | molecular crystals | ONIOM QM/QM | TD-DFT | ELECTRONIC-PROPERTIES | PROTON-TRANSFER REACTIONS | AB-INITIO | PHOTOCHROMISM | POLYMORPHISM | CHEMISTRY, MULTIDISCIPLINARY | DISPERSION-CORRECTED DFT | FLUORESCENCE | SPECTROSCOPY | SOLID-STATE THERMOCHROMISM | SCHIFF-BASES | Models | Aniline | Optical properties | Analysis
Journal Article
Journal of Catalysis, ISSN 0021-9517, 09/2012, Volume 293, pp. 1 - 12
Compositionally and structurally uniform chromate sites grafted onto silica via the ambient temperature reaction of CrO Cl with silica pretreated at either 500... 
Chromyl chloride | ONIOM | Polymerization | X-ray absorption spectroscopy | Silica | Phillips catalyst
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2017, Volume 38, Issue 26, pp. 2213 - 2221
We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of... 
enzyme | geometry optimization | QM/MM | ONIOM | microiteration | reaction path | MM | MACROMOLECULES | TRANSITION-STATES | CHEMISTRY, MULTIDISCIPLINARY | PROTEIN ENVIRONMENT | FREE-ENERGY CALCULATIONS | ONIOM METHOD | CATECHOL O-METHYLTRANSFERASE | QM/MM CALCULATIONS | SIMULATIONS | QM | QM REGION
Journal Article
BBA - Bioenergetics, ISSN 0005-2728, 09/2017, Volume 1858, Issue 9, pp. 804 - 813
Time-resolved step-scan FTIR difference spectroscopy at low temperature (77 K) has been used to study photosystem I particles with phylloquinone... 
Photosystem I | Electron transfer | Phylloquinone | Photosynthesis | ONIOM | Time-resolved step-scan FTIR
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2015, Volume 11, Issue 3, pp. 950 - 961
Molecules-in-Molecules (MIM) is a general hybrid fragment-based extrapolation approach for calculating accurate total energies of large molecules, similar in... 
ORBITALS METHOD | CHEMISTRY, PHYSICAL | ACCURATE | ONIOM METHOD | TAILORING APPROACH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
No results were found for your search.

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