X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (31) 31
physics, atomic, molecular & chemical (31) 31
analysis (11) 11
index medicus (10) 10
ab-initio (8) 8
density functional theory (8) 8
article (7) 7
density functionals (7) 7
molecular structure (7) 7
chemistry (6) 6
density (6) 6
dft (6) 6
ionization (6) 6
molecular orbitals (6) 6
dynamics (5) 5
electronic structure (5) 5
energy (5) 5
quantum theory (5) 5
simulation (5) 5
spectra (5) 5
stability (5) 5
states (5) 5
approximation (4) 4
astrophysics (4) 4
biochemistry & molecular biology (4) 4
chemistry, multidisciplinary (4) 4
clusters (4) 4
effective core potentials (4) 4
ions (4) 4
molecular calculations (4) 4
molecules (4) 4
multidisciplinary sciences (4) 4
optical properties (4) 4
physics (4) 4
spectroscopy (4) 4
anion (3) 3
atoms (3) 3
basis-sets (3) 3
biochemical research methods (3) 3
charge transfer (3) 3
chemistry, organic (3) 3
complexes (3) 3
computer science, interdisciplinary applications (3) 3
crystallography (3) 3
density-functional theory (3) 3
electron-transfer (3) 3
exchange (3) 3
excitation (3) 3
excited states (3) 3
gold (3) 3
graphene (3) 3
hydrogen bonding (3) 3
ligands (3) 3
magnetic properties (3) 3
materials science, multidisciplinary (3) 3
mathematical & computational biology (3) 3
mathematical analysis (3) 3
mathematics, interdisciplinary applications (3) 3
models, molecular (3) 3
molecular-structure (3) 3
optics (3) 3
photophysical properties (3) 3
physical chemistry (3) 3
silicene (3) 3
specific gravity (3) 3
stereochemistry (3) 3
thermodynamics (3) 3
water (3) 3
wave-functions (3) 3
absorption (2) 2
adsorption (2) 2
anions (2) 2
atomic and molecular physics (2) 2
basis-set (2) 2
black phosphorus (2) 2
body perturbation-theory (2) 2
carbon (2) 2
charge (2) 2
chemical bonds (2) 2
chemical physics (2) 2
chemistry, physical organic (2) 2
computer simulation (2) 2
condensed matter - materials science (2) 2
configuration interaction (2) 2
configuration-interaction (2) 2
coordination complexes - chemistry (2) 2
correlation (2) 2
coupled-cluster theory (2) 2
coupling (2) 2
density functional calculations (2) 2
density of states (2) 2
density-functional-theory (2) 2
design (2) 2
dna (2) 2
doubles model (2) 2
electric properties (2) 2
electrons (2) 2
energies (2) 2
energy gap (2) 2
excitation-energies (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 Shanghai Normal University (Natural Sciences), ISSN 1000-5137, 08/2015, Volume 44, Issue 4, pp. 339 - 349
In this paper,a brief review of inflation universe and primary gravitational wave is given.The surprisingly large value of r,the ratio of tensor to scalar... 
high-order harmonics | intense laser pulses | molecular orbtials
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2015, Volume 92, Issue 23
Ordered phases such as charge- and spin-density wave state accompany either full or partial gapping of Fermi surface (FS) leading a metal-insulator or... 
DENSITY WAVES | ORDER | PHYSICS, CONDENSED MATTER | URU2SI2 | PNICTIDE-OXIDE | STATE | ELECTRONIC-STRUCTURE | Polarization | Broken symmetry | Phases | Condensed matter | Spontaneous | Molecular orbitals | Insulators | Spin density waves
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2015, Volume 119, Issue 3, pp. 1213 - 1224
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 08/2019, Volume 123, Issue 34, pp. 7439 - 7453
The description of chemical bonding by the density functional tight binding (DFTB) model is analyzed using natural bonding orbitals (NBOs) and compared to... 
ENERGY DECOMPOSITION ANALYSIS | MOLECULAR-SYSTEMS | PHOSPHORYL-TRANSFER-REACTIONS | SEMIEMPIRICAL METHODS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NDDO APPROXIMATIONS | CHEMISTRY, PHYSICAL | SCC-DFTB | NONCOVALENT INTERACTIONS | ATOMIC ORBITALS | CHARGE
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 08/2011, Volume 111, Issue 10, pp. 2340 - 2351
DFT and TDDFT calculations at the level of PBE0/6‐31G(d)/6‐31+G(d) were performed systematically on seven porphyrins with symmetrical meso‐substitutents. Our... 
spectra | DFT | electronic properties | TDDFT | porphyrins | SPECTROSCOPIC PROPERTIES | OXYGENATION | DENSITY-FUNCTIONAL CALCULATIONS | MESO-TETRAPHENYLPORPHYRIN | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION-SPECTRA | EXCITED-STATES | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CHEMISTRY | PORPHIN | TD-DFT
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 01/2009, Volume 113, Issue 3, pp. 521 - 526
Outer valence ionic states of ferrocene were investigated by means of Penning ionization electron spectroscopy upon collision with metastable He*(2(3)S)... 
FE(C5H5)2 | PHOTOELECTRON-SPECTRA | PHOTOIONIZATION | CROSS-SECTIONS | MOLECULAR-ORBITALS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SPATIAL-DISTRIBUTION | METALLOCENES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/1994, Volume 116, Issue 6, pp. 2493 - 2499
In this paper we present the results of our theoretical investigations on the Watson-Crick base pairs of 9-methylguanine - 1-methylcytosine (GC) and... 
MOLECULAR-INTERACTIONS | WATER DIMER | H2O | DNA | COMPLEXES | FORCE-FIELD | SET SUPERPOSITION ERROR | ENERGIES | SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | NUCLEIC-ACIDS | Deoxyribonucleotides | Research | Hydrogen bonding | Analysis
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 04/2001, Volume 3, Issue 7, pp. 1253 - 1261
The relative-rate method was used to measure room-temperature rate constants for the gas-phase reactions of ozone with six conjugated dienes under 'OH-free'... 
ALKENES | SERIES | SEMIEMPIRICAL METHODS | PRODUCTS | ORGANIC-COMPOUNDS | ATMOSPHERIC CONDITIONS | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OZONOLYSIS | CHEMISTRY, PHYSICAL | OH RADICALS | FORMATION YIELDS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/1994, Volume 116, Issue 21, pp. 9638 - 9643
Ab initio chemical shielding calculations employing the gauge including atomic orbtial (GIAO) method have been carried out on phosphole, the phospholide ion,... 
ANION | C-13 | ABSOLUTE SHIELDING SCALE | MOLECULAR-ORBITAL METHODS | CHEMICAL-SHIFTS | ABINITIO CALCULATION | CHEMISTRY | OPTIMIZED GEOMETRIES | ENERGIES | GAUSSIAN-BASIS SETS | Ions | Research | Nuclear magnetic resonance
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2011, Volume 518, pp. 38 - 43
► Ionization energy of the chair equatorial methylcyclohexane is 9.6958 eV. ► MATI spectrum reflects the structural change of methylcyclohexane upon... 
MOLECULAR-STRUCTURE | RING COMPOUNDS | CHLOROCYCLOHEXANE | EQUATORIAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | CYCLOHEXANE | MICROWAVE-SPECTRUM | FREE-ENERGY | BROMOCYCLOHEXANE | CONFORMATIONS | Ionization
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2008, Volume 452, Issue 1, pp. 78 - 83
Different force fields are compared in the context of electronic spectrum simulation. Molecular dynamics (MD) simulations are performed for -methylacetamide... 
MOLECULAR-DYNAMICS | MECHANICS | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | BACKBONE | PEPTIDE | CONDENSED-PHASE | WATER
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 1999, Volume 312, Issue 2, pp. 85 - 90
Discrete-variational local density functional calculations on endohedral N@C , O@C and F@C are performed. In contrast to level lowering upon endohedral metal... 
FULLERENES | C-60 | METALLOFULLERENES | ATOMIC NITROGEN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2020, Volume 528, p. 110501
The electronic and magnetic properties of Ni-doped MoS monolayer have been investigated using the DFT + U method. Two kinds of dopants are considered in the... 
Substitutional doping | Electronic structure | First principles calculation | MoS2 monolayer | Magnetic properties | PHOTOLUMINESCENCE | LIQUID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLE-LAYER MOS2 | INITIO MOLECULAR-DYNAMICS | TRANSITION | ROOM-TEMPERATURE FERROMAGNETISM | MAGNETIC-PROPERTIES
Journal Article
Solid State Communications, ISSN 0038-1098, 08/2012, Volume 152, Issue 16, pp. 1535 - 1540
The electronic transport properties of the PTCDI-[CH ] (0≤ ≤6) molecular junctions with different molecular lengths are theoretically investigated via the... 
C. Non-equilibrium Green's function | B. Rectification | D. Molecular lengths | A. Molecular electronics
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2010, Volume 108, Issue 21-23, pp. 2905 - 2920
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2011, Volume 135, Issue 24, pp. 241101 - 241101-4
Journal Article
No results were found for your search.

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