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RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, ISSN 1070-4280, 08/2016, Volume 52, Issue 8, pp. 1203 - 1204
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
Chemical Physics Letters, ISSN 0009-2614, 09/2019, Volume 730, pp. 466 - 471
Binding energy profiles on the HN(CH)SX:OCS potential surfaces. Ab initio MP2/aug’-cc-pVTZ calculations were carried out to investigate HN(CH)SX:OCS potential... 
Structures | Binding energies | EOM-CCSD spin-spin coupling constants | Charge-transfer energies
Journal Article
MAGNETIC RESONANCE IN CHEMISTRY, ISSN 0749-1581, 11/2018, Volume 56, Issue 11, pp. 1130 - 1134
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2019, Volume 721, pp. 86 - 90
MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes SC:SHX, for X = NO , NC, F, Cl, CN, CCH, and... 
Structures | Binding energies | Bonding properties | Chemical shieldings | Spin-spin coupling constants
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 04/2008, Volume 73, Issue 8, pp. 3255 - 3257
Density functional theory (DFT) calculations show that internal electronegative substituents perturb (3)J(COCC) Karplus curves by phase shifting them with... 
CHEMISTRY, ORGANIC | SPIN-COUPLING-CONSTANTS
Journal Article
Molecules (Basel, Switzerland), ISSN 1420-3049, 09/2019, Volume 24, Issue 18, p. 3232
Ab initio Møller-Plesset perturbation theory (MP2)/aug'-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures... 
binding energies | structures | charge-transfer energies | noncovalent interactions | EOM-CCSD spin-spin coupling constants
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 03/2015, Volume 13, Issue 10, pp. 3116 - 3121
Four substituted cis and trans-4,5-dihydroxyhexahydropyridazines that were expected to undergo pH induced conformational switching were synthesized and... 
CHEMISTRY, ORGANIC | SWITCHES | SPECTROSCOPY | AMPHIPHILES | FLIP | SPIN COUPLING-CONSTANTS
Journal Article
MENDELEEV COMMUNICATIONS, ISSN 0959-9436, 05/2019, Volume 29, Issue 3, pp. 315 - 317
The equilibrium structures of cisplatin and transplatin were optimized, and their H-1, N-15, and Pt-195 NMR chemical shifts were evaluated at both... 
CHEMICAL-SHIFTS | CHEMISTRY, MULTIDISCIPLINARY | SPIN COUPLING-CONSTANTS
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2011, Volume 115, Issue 46, pp. 13724 - 13731
Ab initio calculations have been carried out in a systematic investigation of P···N pnicogen complexes H2XP:NXH2 for X  H, CH3, NH2, OH, F, and Cl, as well as... 
A: Molecular Structure, Quantum Chemistry, General Theory | BODY PERTURBATION-THEORY | HYDROGEN | NEON | BORON | CORRELATED MOLECULAR CALCULATIONS | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | ELECTRON CORRELATION
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 01/2013, Volume 117, Issue 1, pp. 183 - 191
An ab initio MP2/aug'-cc-pVTZ study has been carried out to identify local minima on the (NH2F)(2), H2FP:NFH2, and (PH2F)(2) potential surfaces, to... 
BODY PERTURBATION-THEORY | CORRELATED MOLECULAR CALCULATIONS | CENTER-DOT-N | SPIN COUPLING-CONSTANTS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | ENERGIES | GAUSSIAN-BASIS SETS | CH3
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 02/2019, Volume 84, Issue 4, pp. 1706 - 1724
NMR studies of two C-13-labeled disaccharides and a tetrasaccharide were undertaken that comprise the backbone of a novel thermal hysteresis glycolipid... 
SACCHARIDES | RESIDUAL DIPOLAR COUPLINGS | MOLECULAR-DYNAMICS | NMR | MONOSACCHARIDES | REDUCTION | 2-BOND | XYLOMANNAN ANTIFREEZE | CHEMISTRY, ORGANIC | SPIN-COUPLING-CONSTANTS | EXCHANGE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2014, Volume 118, Issue 36, pp. 7901 - 7910
Intramolecular CF···FC interactions in selected organofluorine compounds (all-syn-1,2,3,4- and all-syn-1,2,4,5-tetrafluorocyclohexane, 1,8-difluoronaphthalene,... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 06/2013, Volume 117, Issue 23, pp. 4981 - 4987
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to determine the structures and binding energies of cyclic trimers (PH2X)(3) with X = F, Cl, OH,... 
BODY PERTURBATION-THEORY | NONCOVALENT INTERACTION | HALOGEN BONDS | CORRELATED MOLECULAR CALCULATIONS | CENTER-DOT-N | SPIN COUPLING-CONSTANTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | HYDROGEN-BONDS | ELECTRON CORRELATION
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2018, Volume 116, Issue 18, pp. 2396 - 2405
A theoretical study of FCCF:(H 2 O) n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of... 
weak interaction | Spin-spin coupling constants | tetrel bond | difluoroacetylene | hydrogen bond
Journal Article