X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (945) 945
Book Chapter (58) 58
Publication (55) 55
Conference Proceeding (7) 7
Dissertation (5) 5
Book Review (3) 3
Government Document (1) 1
Paper (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (284) 284
spin-spin coupling (256) 256
chemistry, multidisciplinary (227) 227
spectroscopy (212) 212
nmr (208) 208
constants (146) 146
physics, atomic, molecular & chemical (137) 137
chemistry (123) 123
spin-spin couplings (107) 107
gaussian-basis sets (106) 106
spin-spin coupling constants (105) 105
correlated molecular calculations (90) 90
density-functional theory (88) 88
nuclear magnetic resonance (87) 87
nmr spectroscopy (79) 79
soppa (76) 76
index medicus (73) 73
nuclear-magnetic-resonance (69) 69
coupling (66) 66
mathematical analysis (65) 65
ab-initio (59) 59
density functional theory (57) 57
organic chemistry (53) 53
spin–spin coupling (52) 52
nuclear magnetic resonance--nmr (51) 51
spectra (51) 51
chemical-shifts (49) 49
analysis (48) 48
dft (48) 48
relaxation (46) 46
spin-spin coupling constant (46) 46
spin coupling-constants (45) 45
spin–spin coupling constants (44) 44
hydrogen (43) 43
magnetic resonance spectroscopy (43) 43
spin coupling (42) 42
hydrogen bonds (41) 41
biochemistry & molecular biology (40) 40
quantum theory (40) 40
dependence (39) 39
chemical shift (38) 38
derivatives (38) 38
approximation (37) 37
hydrogen bonding (37) 37
spin-spin-relaxation (37) 37
c-13 (36) 36
molecules (36) 36
tensors (36) 36
chemistry, organic (34) 34
magnetic resonance spectroscopy - methods (34) 34
physics (34) 34
relativistic effects (34) 34
scalar couplings (34) 34
body perturbation-theory (31) 31
dft calculations (31) 31
nuclear magnetic resonance spectroscopy (31) 31
spin–spin coupling constant (31) 31
ab-initio calculations (30) 30
c-13 nmr (30) 30
density (30) 30
molecular structure (29) 29
physics, condensed matter (29) 29
h-1 (28) 28
complexes (27) 27
hydrogen-bonds (27) 27
models, molecular (27) 27
physical chemistry (27) 27
ab initio calculations (26) 26
atoms (26) 26
basis-sets (26) 26
conformational analysis (26) 26
coupling-constants (26) 26
density functional calculations (26) 26
electron correlation (26) 26
physics, multidisciplinary (26) 26
protons (25) 25
theoretical and computational chemistry (25) 25
basis set (24) 24
chemical bonds (24) 24
density functionals (24) 24
j (24) 24
proteins (24) 24
shielding constants (24) 24
13c nmr (23) 23
coupling constants (23) 23
inorganic chemistry (23) 23
models, chemical (23) 23
molecular conformation (23) 23
spin (23) 23
carbon (22) 22
exchange (22) 22
nuclei (22) 22
spin-spin relaxation (22) 22
boron (21) 21
chemical shifts (21) 21
couplings (21) 21
dynamics (21) 21
mathematical models (21) 21
model (21) 21
polarization (21) 21
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Theoretical Chemistry Accounts, ISSN 1432-881X, 8/2010, Volume 126, Issue 5, pp. 371 - 382
The previously proposed pcJ-n basis sets, optimized for calculating indirect nuclear spin–spin coupling constants using density functional methods, are... 
Theoretical and Computational Chemistry | Chemistry | Spin–spin coupling constants | DFT | Physical Chemistry | Basis set contraction | Inorganic Chemistry | Organic Chemistry | Spin-spin coupling constants | CHEMISTRY, PHYSICAL | DEPENDENCE | 1ST | CONSISTENT BASIS-SETS | CONVERGENCE | ATOMS | ROW | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | CLUSTER CALCULATIONS
Journal Article
Progress in Nuclear Magnetic Resonance Spectroscopy, ISSN 0079-6565, 2013, Volume 73, pp. 17 - 55
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2018, Volume 39, Issue 32, pp. 2647 - 2666
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2014, Volume 10, Issue 11, pp. 4938 - 4949
Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10... 
MAGNETIC-RESONANCE PARAMETERS | EXACT-EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | LONG-RANGE BEHAVIOR | DENSITY-FUNCTIONAL THEORY | POLARIZATION-CONSISTENT | ADJUSTABLE-PARAMETERS | GENERALIZED GRADIENT APPROXIMATION | BASIS-SET CONVERGENCE | ELECTRON-DENSITY
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 05/2018, Volume 56, Issue 5, pp. 338 - 351
Self‐consistent field Hartree–Fock (SCF‐HF), density functional theory (B3LYP, KT1, KT2, and KT3), and coupled‐cluster calculations of the nuclear magnetic... 
KT3 | BH3 | CBS | GIAO NMR | Density functionals | Anisotropy | Spin coupling | Boron | Parameter estimation | Nuclear magnetic resonance--NMR | Mathematical analysis | Clusters | Benchmarks | Density functional theory | Constants | Convergence | Magnetic shielding | Spin-spin coupling
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2012, Volume 137, Issue 4, p. 55
A new polarization propagator approach to indirect nuclear spin-spin coupling constantans is formulated within the framework of the algebraic-diagrammatic... 
SOPPA(CCSD) | REPRESENTATIONS | WATER MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMIC POLARIZABILITIES | NAPHTHALENE | EXCITATION-SPECTRA | CLUSTER-METHODS | DENSITY-FUNCTIONAL THEORY | BASIS-SET | RANDOM-PHASE-APPROXIMATION | Polarization | Construction | Algebra | Approximation | Computation | Mathematical analysis | Constants | Spin-spin coupling
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 696 - 709
Journal Article
Chemical Physics, ISSN 0301-0104, 2011, Volume 381, Issue 1, pp. 35 - 43
The performance of the SOPPA(CC2) method for the calculation of indirect nuclear carbon–carbon spin–spin coupling constants is tested on 197 coupling constants... 
Carbocycles | Spin–spin coupling constants | SOPPA(CCSD) | SOPPA | SOPPA(CC2) | Spin-spin coupling constants | BICYCLOALKANES | WATER MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CLUSTER SINGLES | ISOTOPOMERS | ONE-BOND | VIBRATIONAL CORRECTIONS | EQUILIBRIUM | POLARIZATION PROPAGATOR APPROXIMATION | NONEMPIRICAL CALCULATIONS | SURFACES | Benchmarks
Journal Article
Magnetic Resonance in Chemistry, ISSN 0749-1581, 02/2015, Volume 53, Issue 2, pp. 93 - 98
A systematic theoretical study of geminal and vicinal 77Se–13C spin–spin coupling constants in the series of the open‐chain selenides and selenium‐containing... 
relativistic effects | 77Se–13C spin–spin coupling constants | open‐chain selenides | selenium‐containing heterocycles | 77Se NMR | SOPPA(CC2) | Open-chain selenides | C spin-spin coupling constants | Se NMR | Selenium-containing heterocycles | Relativistic effects | Seleniumcontaining heterocycles
Journal Article