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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 05/2019, Volume 15, Issue 5, pp. 2836 - 2846
We present a method to calculate total X-ray scattering cross sections directly from ab initio electronic wave functions in atoms and molecules. The approach... 
DYNAMICS | CHEMISTRY | CHEMISTRY, PHYSICAL | CROSS-SECTIONS | ENERGY ELECTRON-SCATTERING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Operators (mathematics) | Dynamic tests | Inelastic scattering | Mathematical analysis | Scattering cross sections | Molecular dynamics | X ray scattering | Wave functions
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 12/2015, Volume 120, Issue 52, p. 13107
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 04/2019, Volume 14, Issue 8, pp. 1293 - 1303
Photochemical oxidative cyclodehydrogenation reactions are a versatile class of aromatic ring‐forming reactions. They are tolerant to functional group... 
ab initio calculations | reactivity predictor | photoplanarization | oxidative cyclodehydrogenation | photocyclization
Journal Article
Computer Physics Communications, ISSN 0010-4655, 06/2016, Volume 203, pp. 290 - 297
The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential... 
Vibrational configuration interaction | Infrared spectroscopy | Excitation order | Coriolis coupling | Sextic force field | Sparse matrix | Normal mode expansion | Analysis | Algorithms | Force and energy | Potential energy | Construction | Computer simulation | Mathematical analysis | Summaries | Mathematical models | Libraries
Journal Article
Australian Journal of Chemistry, ISSN 0004-9425, 2018, Volume 71, Issue 4, pp. 249 - 256
The Mallory (photocyclization) and Scholl (thermal cyclohydrogenation) reactions are widely used in the synthesis of extended conjugated p systems of high... 
PSEUDO-ATOM EXPANSIONS | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | FERRIC CHLORIDE | PERICYCLIC-REACTIONS | REACTION ENERGETICS | CBS-QB3 METHODS | CHEMISTRY, MULTIDISCIPLINARY | SCHOLL REACTION | AB-INITIO CALCULATION | ACTIVATION BARRIERS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2015, Volume 143, Issue 19
Finite temperature quantum and anharmonic effects are studied in H{sub 2}–Li{sup +}-benzene, a model hydrogen storage material, using path integral Monte Carlo... 
CORRECTIONS | BENZENE | POTENTIAL ENERGY | MONTE CARLO METHOD | DENSITY FUNCTIONAL METHOD | LITHIUM IONS | DEGREES OF FREEDOM | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ADSORPTION | EXPECTATION VALUE | HYDROGEN STORAGE | COMPUTERIZED SIMULATION | MOLECULES | HYDROGEN | ENTHALPY | TEMPERATURE DEPENDENCE | PATH INTEGRALS | DOPED MATERIALS | HARMONIC OSCILLATORS | LITHIUM | SURFACES
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2017, Volume 117, Issue 8, p. e25350
Journal Article
by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 44, p. 11984
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2015, Volume 36, Issue 29, pp. 2200 - 2207
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 44, pp. 11984 - 11991
We present formulas for computing the probability distribution of the posmom s = r · p in atoms, when the electronic wave function is expanded in a single... 
A: Molecular Structure, Quantum Chemistry, General Theory
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2015, Volume 119, Issue 52, pp. 13107 - 13112
Simulating accurate infrared spectra is a longstanding problem in computational quantum chemistry. Linearly scaling harmonic frequencies to better match... 
CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SCALE FACTORS | CHEMISTRY, PHYSICAL | RELATIVISTIC EFFECTIVE POTENTIALS | NONCOVALENT INTERACTIONS | DENSITY-FUNCTIONAL THEORY | SPIN-ORBIT OPERATORS | FORCE-FIELDS | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2009, Volume 131, Issue 5, pp. 054110 - 054110-7
Compact expressions for spherically averaged position and momentum density integrals are given in terms of spherical Bessel functions ( j n ) and modified... 
molecular configurations | neon | MOLECULAR ELECTRON-DENSITY | isoelectronic series | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RADIAL MOMENTS | Bessel functions | COUPLED-CLUSTER | DISTRIBUTIONS | SPACE | QUANTUM-CHEMISTRY | ab initio calculations | Gaussian processes | argon | ATOMS | organic compounds | SCATTERING | fluorine
Journal Article
Langmuir, ISSN 0743-7463, 03/2016, Volume 32, Issue 11, pp. 2626 - 2637
A new strategy for preparation of robust multifunctional low nanometer thickness monolayers on carbon substrates is presented. Beginning with protected... 
DIAZONIUM SALTS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ELECTRON-TRANSFER KINETICS | SURFACE MODIFICATION | CHEMISTRY, PHYSICAL | GLASSY-CARBON | TERMINAL ALKYNES | CHEMISTRY, MULTIDISCIPLINARY | ATOMIC-FORCE MICROSCOPY | REDUCTION | COVALENT MODIFICATION | ELECTROCHEMICAL BIOSENSORS | ARYL RADICALS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2006, Volume 124, Issue 4, pp. 044302 - 044302-15
Previous experimental and theoretical studies of the radical dissociation channel of T 1 acetaldehyde show conflicting behavior in the HCO and CH 3 product... 
FIRST-ROW ATOMS | ATOMIC BASIS SETS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SUPERSONIC FREE JET | ADIABATIC CHANNEL MODEL | AUGMENTED BASIS-SETS | ZERO-POINT ENERGY | UNIMOLECULAR PROCESSES | INITIO MOLECULAR-DYNAMICS | GAUSSIAN BASIS FUNCTIONS
Journal Article