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2011, ISBN 1439811326, xx, 282
"Written following a new paradigm, this textbook takes advantage of the insight of world experts who have contributed chapters and relies upon its editors to... 
Molecular structure | Quantum chemistry
Book
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2015, Volume 119, Issue 9, pp. 1486 - 1493
Extended and improved microwave (MW) measurements are reported for the isotopologues of piperidine. New ground state (GS) rotational constants are fitted to MW... 
SUBSTITUTION | AB-INITIO | EQUATORIAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXPERIMENTAL ROTATIONAL-CONSTANTS | MIXED ESTIMATION METHOD | CHEMISTRY, PHYSICAL | ELECTRON-DIFFRACTION | FORCE-FIELDS | SPECTRA | PREDICTION | MOLECULES | Chemical properties | Structure | Equilibrium (Physics) | Analysis | Cyclohexane
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 2018, Volume 123, Issue 13, pp. 7940 - 7951
In recent years, accurate equilibrium (r(e)) structures have been determined for pyridine, pyridazine, and pyrimidine. Here, we report accurate r(e) structures... 
DOUBLES | ENERGY | CONSTANTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | COUPLED-CLUSTER SINGLES | MOLECULAR-STRUCTURES | BASIS-SETS | EXCHANGE | DERIVATIVES | GRADIENTS | ELECTRON CORRELATION
Journal Article
Nanoscale, ISSN 2040-3364, 10/2019, Volume 11, Issue 40, pp. 18702 - 18714
We present a study describing the dynamics and equilibrium of the assembly of nanostructures by solvent evaporation. We first consider N nanocrystals... 
Journal Article
NANOSCALE, ISSN 2040-3364, 10/2019, Volume 11, Issue 40, pp. 18702 - 18714
We present a study describing the dynamics and equilibrium of the assembly of nanostructures by solvent evaporation. We first consider N nanocrystals... 
PHYSICS, APPLIED | SUPERLATTICES | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOPARTICLE | NANOSCIENCE & NANOTECHNOLOGY | MOLECULAR-DYNAMICS SIMULATION | CHEMISTRY, MULTIDISCIPLINARY | Index Medicus
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2005, Volume 122, Issue 21, p. 214305
Equilibrium structures are fundamental entities in molecular sciences. They can be inferred from experimental data by complicated inverse procedures which... 
HIGHER-DERIVATIVE METHODS | DIATOMIC-MOLECULES | BORN-OPPENHEIMER APPROXIMATION | ADIABATIC APPROXIMATION | POLYATOMIC-MOLECULES | GROUND-STATE | POTENTIAL-ENERGY SURFACE | TRANSITION FREQUENCIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SPECTROSCOPIC CONSTANTS | VIBRATION-ROTATION INTERACTION
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 07/2014, Volume 90, Issue 1
The nonequilibrium dynamics of a gas of cold atoms in which Rydberg states are off-resonantly excited is studied in the presence of noise. The interplay... 
DYNAMICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPTICS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2001, Volume 114, Issue 15, pp. 6548 - 6556
Equilibrium structures have been determined for 19 molecules using least-squares fits involving rotational constants from experiment and vibrational... 
WAVE-FUNCTIONS | NEON | ETHYLENE | METHANE | BORON | 2ND DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATE | ANHARMONIC-FORCE FIELD | GAUSSIAN-BASIS SETS
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2006, Volume 7, Issue 1, pp. 245 - 249
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2017, Volume 19, Issue 43, pp. 29162 - 29169
An experimental-computational methodology combining rotational data, high-level ab initio calculations and predicate least-squares fitting is applied to the... 
Level (quantity) | Moments of inertia | Parameters | Cyclohexanone | Computation | Parameter uncertainty | Rotational spectra | Cyclohexane | Rotational states | Isomers | Equilibrium
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 43, pp. 29162 - 29169
An experimental-computational methodology combining rotational data, high-level ab initio calculations and predicate least-squares fitting is applied to the... 
ACCURATE DETERMINATION | ROTATIONAL-CONSTANTS | ANHARMONIC-FORCE FIELDS | CYCLOHEXYL FLUORIDE | MOLECULAR-STRUCTURES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MIXED ESTIMATION METHOD | CHEMISTRY, PHYSICAL | NUMERICAL-INTEGRATION | ATOMIC PROPERTIES | TRANSFORM MICROWAVE SPECTROMETER | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 2, p. 024307
Predicting molecular properties using a Machine Learning (ML) method is gaining interest among research as it offers quantum chemical accuracy at molecular... 
ACCURATE | QUANTUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | PREDICTIONS | POTENTIALS | DENSITY-FUNCTIONAL THEORY | SURFACES | Quantum chemistry | Computer simulation | Ethane | Organic chemistry | Accuracy | Tensors | Machine learning | Simulated annealing | Predictions | Density functional theory | Mathematical models | Atomizing | Artificial intelligence
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 14, p. 144308
The rotational constants of s-trans and s-cis methyl methacrylate and methacrylic acid are determined from microwave spectra. All singly substituted heavy-atom... 
CHEMISTRY, PHYSICAL | GENERAL PROGRAM | FORCE-FIELDS | INTERNAL-ROTATION SPLITTINGS | BENCHMARK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Damping | Chemical industry | Spectrum analysis | Rotational spectra | Methacrylic acid | Constants | Anharmonicity | Microwave spectra | Equilibrium | Dispersion | Polymethyl methacrylate
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 1/2016, Volume 18, Issue 3, pp. 1937 - 1944
The empirical equilibrium structure of acetylene has been derived by exploiting the very precise experimental rotational constants available in the literature... 
CONSTANTS | C-13-CONTAINING ACETYLENE | EXCITED BENDING STATES | CM(-1) REGION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VIBRATION-ROTATION SPECTRA | HOT BANDS | CHEMISTRY, PHYSICAL | GLOBAL ANALYSIS | (C2D2)-C-13 | RESOLUTION INFRARED-SPECTROSCOPY | (HCCD)-C-12-C-13
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 8, pp. 6092 - 6102
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2005, Volume 122, Issue 20, p. 204503
We propose genetic algorithms as a new tool that is able to predict all possible solid candidate structures into which a simple fluid can freeze. In contrast... 
TRANSITION | FLUIDS | PHASE | DENSITY-FUNCTIONAL THEORY | SOFT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2016, Volume 144, Issue 7, p. 074504
Journal Article