X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (1508) 1508
Publication (93) 93
Book Review (7) 7
Book Chapter (4) 4
Book / eBook (2) 2
Paper (2) 2
Conference Proceeding (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
zeta valence quality (776) 776
gaussian-basis sets (706) 706
chemistry, physical (559) 559
physics, atomic, molecular & chemical (416) 416
zeta-valence quality (364) 364
basis-sets (344) 344
chemistry, multidisciplinary (304) 304
chemistry, inorganic & nuclear (270) 270
index medicus (255) 255
analysis (223) 223
auxiliary basis-sets (209) 209
density-functional theory (202) 202
atoms li (201) 201
zeta potential (193) 193
chemistry (139) 139
ab-initio (131) 131
mathematical analysis (130) 130
density functionals (128) 128
correlation-energy (127) 127
density functional theory (126) 126
ligands (126) 126
adsorption (115) 115
zeta-potenzial (114) 114
chemical properties (112) 112
chemistry, organic (110) 110
approximation (108) 108
quantum theory (101) 101
electronic-structure (97) 97
zeta-potential (95) 95
atoms (92) 92
correlated molecular calculations (92) 92
density (92) 92
hartree-fock (85) 85
materials science, multidisciplinary (81) 81
catalysis (79) 79
complexes (78) 78
usage (78) 78
thermodynamics (77) 77
transition-metal-complexes (74) 74
models, molecular (73) 73
nanoparticles (72) 72
consistent basis-sets (68) 68
crystal-structure (68) 68
organic chemistry (67) 67
engineering, chemical (66) 66
generalized gradient approximation (63) 63
spectroscopy (61) 61
molecular structure (60) 60
cations (59) 59
density functional calculations (58) 58
energy (57) 57
mathematical models (56) 56
noncovalent interactions (55) 55
quantum chemistry (55) 55
research (54) 54
environmental sciences (53) 53
kinetics (53) 53
water (49) 49
electrons (48) 48
exchange (48) 48
nanoscience & nanotechnology (48) 48
oxidation (46) 46
stability (46) 46
chemical sciences (45) 45
reactivity (45) 45
biochemistry & molecular biology (44) 44
physical chemistry (44) 44
spectrum analysis (43) 43
clusters (42) 42
computer simulation (42) 42
density-functional-theory (42) 42
accuracy (41) 41
catalysts (41) 41
crystal-structures (41) 41
ligand (41) 41
molecular-orbital methods (41) 41
perturbation-theory (41) 41
dft (40) 40
excited-states (40) 40
removal (40) 40
binding (39) 39
activation (38) 38
ions (38) 38
molecules (38) 38
theoretical and computational chemistry (38) 38
triple-zeta (38) 38
anions (37) 37
computation (37) 37
plesset perturbation-theory (37) 37
copper (36) 36
hydrogen (36) 36
hydrogen bonding (36) 36
mechanism (36) 36
bonding (35) 35
dichtefunktionaltheorie (35) 35
molecular-structure (35) 35
structure (35) 35
thermochemical kinetics (35) 35
design (34) 34
dft calculations (34) 34
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 CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3696 - 3705
Segmented contracted Gaussian basis sets optimized at the one-electron exact two-component (X2C) level - including a finite size model for the nucleus - are... 
AUXILIARY BASIS-SETS | ANO BASIS-SETS | PSEUDOPOTENTIALS | QUADRUPLE-ZETA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION-METAL ATOMS | 6P ELEMENTS | CHEMISTRY, PHYSICAL | DOUGLAS-KROLL APPROXIMATION | GAUSSIAN-BASIS SETS
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2006, Volume 432, Issue 4, pp. 558 - 563
Contracted Gaussian basis set of 5 zeta valence quality plus polarization functions for the atoms from H to Ar are presented. Then, Hartree–Fock, second order... 
HARTREE-FOCK METHOD | ZETA | N-2 | MOLECULAR CALCULATIONS | GROUND-STATE | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | CONVERGENCE | FINITE-DIFFERENCE
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
Chemical Physics Letters, ISSN 0009-2614, 2008, Volume 463, Issue 1, pp. 235 - 239
Mean dipole polarizabilities of CH , NH , H O, and HF plotted against the atomic number of the first-row element. The values were obtained from B3LYP/A5ZP... 
PERTURBATION-THEORY | MULTIPOLE MOMENTS | DIPOLE-MOMENT | CONSISTENT BASIS-SETS | WATER MOLECULE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICAL-ROTATION | CHEMISTRY, PHYSICAL | TRIPLE-ZETA | CORRELATED WAVE-FUNCTIONS | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 13, pp. 134105 - 134105-11
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2011, Volume 7, Issue 2, pp. 291 - 309
We present an extended and improved version of our recently published database for general main group thermochemistry, kinetics, and noncovalent interactions... 
CIRCULAR-DICHROISM SPECTRA | DISPERSION CORRECTIONS | AUXILIARY BASIS-SETS | PLESSET PERTURBATION-THEORY | ZETA VALENCE QUALITY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR-ORBITAL THEORY | HARTREE-FOCK | POTENTIAL-ENERGY FUNCTIONS | ELECTRONIC-STRUCTURE
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2011, Volume 32, Issue 7, pp. 1456 - 1465
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2010, Volume 132, Issue 15, pp. 154104 - 154104-19
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2013, Volume 9, Issue 3, pp. 1580 - 1591
A new test set (S12L) containing 12 supramolecular noncovalently bound complexes is presented and used to evaluate seven different methods to account for... 
AUXILIARY BASIS-SETS | HARTREE-FOCK MODEL | THERMOCHEMICAL KINETICS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | NONCOVALENT INTERACTIONS | TRANSFORM COULOMB METHOD | GAUSSIAN-BASIS SETS | DER-WAALS FORCES | INTERMOLECULAR INTERACTIONS
Journal Article
Journal Article
Journal Article