Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions (English)
- New search for: Hohenstein, Edward G.
- New search for: Hohenstein, Edward G.
- New search for: Parrish, Robert M.
- New search for: Sherrill, C. David
- New search for: Marti´nez, Todd J.
In:
The journal of chemical physics
;
137
, 22
; 221101-221101
;
2012
-
ISSN:
- Article (Journal) / Print
-
Title:Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions
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Contributors:
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Published in:The journal of chemical physics ; 137, 22 ; 221101-221101
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2012
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ISSN:
-
ZDBID:
-
Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 137, Issue 22
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 22A301
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Perspective: Nonadiabatic dynamics theoryTully, John C. et al. | 2012
- 22A501
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Surface hopping trajectory simulations with spin-orbit and dynamical couplingsGranucci, Giovanni / Persico, Maurizio / Spighi, Gloria et al. | 2012
- 22A502
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Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimerReslan, Randa / Lopata, Kenneth / Arntsen, Christopher / Govind, Niranjan / Neuhauser, Daniel et al. | 2012
- 22A503
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Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenineBarbatti, Mario / Lan, Zhenggang / Crespo-Otero, Rachel / Szymczak, Jaroslaw J. / Lischka, Hans / Thiel, Walter et al. | 2012
- 22A504
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Dynamics of a two-level system coupled to a bath of spinsWang, Haobin / Shao, Jiushu et al. | 2012
- 22A505
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Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulationBo¨ckmann, Marcus / Doltsinis, Nikos L. / Marx, Dominik et al. | 2012
- 22A506
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On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest methodSaita, Kenichiro / Shalashilin, Dmitrii V. et al. | 2012
- 22A507
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Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solutionHsieh, Chang-Yu / Kapral, Raymond et al. | 2012
- 22A508
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Theoretical study of charge recombination at the TiO2-electrolyte interface in dye sensitised solar cellsMaggio, E. / Martsinovich, N. / Troisi, A. et al. | 2012
- 22A509
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Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazineWestermann, Till / Manthe, Uwe et al. | 2012
- 22A510
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Modeling the electron-impact dissociation of methaneZio´łkowski, Marcin / Vika´r, Anna / Mayes, Maricris Lodriguito / Bencsura, A´kos / Lendvay, Gyo¨rgy / Schatz, George C. et al. | 2012
- 22A511
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Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representationZhu, Xiaolei / Yarkony, David R. et al. | 2012
- 22A512
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Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics studyDing, Feizhi / Chapman, Craig T. / Liang, Wenkel / Li, Xiaosong et al. | 2012
- 22A513
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How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherenceLandry, Brian R. / Subotnik, Joseph E. et al. | 2012
- 22A514
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Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimerPlasser, Felix / Granucci, Giovanni / Pittner, Jiri / Barbatti, Mario / Persico, Maurizio / Lischka, Hans et al. | 2012
- 22A515
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N(4S /2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamicsGalva˜o, B. R. L. / Caridade, P. J. S. B. / Varandas, A. J. C. et al. | 2012
- 22A516
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Evaluation of the importance of spin-orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient “on-the-fly” ab initio semiclassical approximationZimmermann, Toma´sˇ / Vani´cˇek, Jirˇi´ et al. | 2012
- 22A517
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Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representationZamstein, Noa / Tannor, David J. et al. | 2012
- 22A518
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Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representationZamstein, Noa / Tannor, David J. et al. | 2012
- 22A519
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Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer ratesVirshup, Aaron M. / Chen, Jiahao / Marti´nez, Todd J. et al. | 2012
- 22A520
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Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: A theory for chemistry where the notion of adiabatic potential energy surface loses the senseYonehara, Takehiro / Takatsuka, Kazuo et al. | 2012
- 22A521
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Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surfaceMicha, David A. et al. | 2012
- 22A522
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Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketonesKuhlman, Thomas S. / Sauer, Stephan P. A. / So&slash;lling, Theis I. / Mo&slash;ller, Klaus B. et al. | 2012
- 22A523
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Modelling vibrational coherence in the primary rhodopsin photoproductWeingart, O. / Garavelli, M. et al. | 2012
- 22A524
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9D nonadiabatic quantum dynamics through a four-state conical intersection: Investigating the homolysis of the O–O bond in anthracene-9,10-endoperoxideAssmann, Mariana / Worth, Graham A. / Gonza´lez, Leticia et al. | 2012
- 22A525
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Multiscale reactive molecular dynamicsKnight, Chris / Lindberg, Gerrick E. / Voth, Gregory A. et al. | 2012
- 22A526
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Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimersFernandez-Alberti, S. / Roitberg, Adrian E. / Kleiman, Valeria D. / Nelson, T. / Tretiak, S. et al. | 2012
- 22A527
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Nonadiabatic generation of coherent phononsShinohara, Y. / Sato, S. A. / Yabana, K. / Iwata, J.-I. / Otobe, T. / Bertsch, G. F. et al. | 2012
- 22A528
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Achieving partial decoherence in surface hopping through phase correctionShenvi, Neil / Yang, Weitao et al. | 2012
- 22A529
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Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groupsLi, Jingrui / Wang, Haobin / Persson, Petter / Thoss, Michael et al. | 2012
- 22A530
-
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunctionAbedi, Ali / Maitra, Neepa T. / Gross, E. K. U. et al. | 2012
- 22A531
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Multi-state vibronic interactions in the 1,2,3-trifluorobenzene radical cationFaraji, Shirin / Ko¨ppel, Horst et al. | 2012
- 22A532
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Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: Collision energy dependence of branching ratios and extent of intersystem crossingFu, Bina / Han, Yong-Chang / Bowman, Joel M. / Leonori, Francesca / Balucani, Nadia / Angelucci, Luca / Occhiogrosso, Angela / Petrucci, Raffaele / Casavecchia, Piergiorgio et al. | 2012
- 22A533
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Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small moleculesAlonso, J. L. / Castro, A. / Clemente-Gallardo, J. / Echenique, P. / Mazo, J. J. / Polo, V. / Rubio, A. / Zueco, D. et al. | 2012
- 22A534
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Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-caroteneBanerjee, Shiladitya / Kro¨ner, Dominik / Saalfrank, Peter et al. | 2012
- 22A535
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Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagationHuo, Pengfei / Coker, David F. et al. | 2012
- 22A536
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Nonadiabatic quantum Liouville and master equations in the adiabatic basisJang, Seogjoo et al. | 2012
- 22A537
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The influence of excited state topology on wavepacket delocalization in the relaxation of photoexcited polyatomic moleculesKrause, Pascal / Matsika, Spiridoula / Kotur, Marija / Weinacht, Thomas et al. | 2012
- 22A538
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Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bathShim, Sangwoo / Aspuru-Guzik, Ala´n et al. | 2012
- 22A540
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Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunctionTamura, Hiroyuki / Martinazzo, Rocco / Ruckenbauer, Matthias / Burghardt, Irene et al. | 2012
- 22A541
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First principles determination of the NH2/ND2(A˜,X˜) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfacesMa, Jianyi / Zhu, Xiaolei / Guo, Hua / Yarkony, David R. et al. | 2012
- 22A542
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Nonadiabatic theory of strong-field atomic effects under elliptical polarizationWang, Xu / Eberly, J. H. et al. | 2012
- 22A543
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Photoisomerization for a model protonated Schiff base in solution: Sloped/peaked conical intersection perspectiveMalhado, Joa˜o Pedro / Hynes, James T. et al. | 2012
- 22A544
-
On the quantum theory of moleculesSutcliffe, Brian T. / Woolley, R. Guy et al. | 2012
- 22A545
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Decoherence-induced surface hoppingJaeger, Heather M. / Fischer, Sean / Prezhdo, Oleg V. et al. | 2012
- 22A546
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Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulationsSchleife, Andre´ / Draeger, Erik W. / Kanai, Yosuke / Correa, Alfredo A. et al. | 2012
- 22A547
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A correlated-polaron electronic propagator: Open electronic dynamics beyond the Born-Oppenheimer approximationParkhill, John A. / Markovich, Thomas / Tempel, David G. / Aspuru-Guzik, Alan et al. | 2012
- 22A548
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Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functionsMendive-Tapia, David / Lasorne, Benjamin / Worth, Graham A. / Robb, Michael A. / Bearpark, Michael J. et al. | 2012
- 22A549
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Ring polymer molecular dynamics with surface hoppingShushkov, Philip / Li, Richard / Tully, John C. et al. | 2012
- 22A550
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Reduced hierarchy equations of motion approach with Drude plus Brownian spectral distribution: Probing electron transfer processes by means of two-dimensional correlation spectroscopyTanimura, Yoshitaka et al. | 2012
- 22A551
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Quantum origins of molecular recognition and olfaction in drosophilaBittner, Eric R. / Madalan, Adrian / Czader, Arkadiusz / Roman, Gregg et al. | 2012
- 22A552
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Quantum-classical path integral. I. Classical memory and weak quantum nonlocalityLambert, Roberto / Makri, Nancy et al. | 2012
- 22A553
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Quantum-classical path integral. II. Numerical methodologyLambert, Roberto / Makri, Nancy et al. | 2012
- 221101
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Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctionsHohenstein, Edward G. / Parrish, Robert M. / Sherrill, C. David / Marti´nez, Todd J. et al. | 2012
- 224101
-
Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann latticeHalverson, Thomas / Poirier, Bill et al. | 2012
- 224102
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Quantitative description of interactions between linear organic chromophoresDenis, Jean-Christophe / Schumacher, Stefan / Galbraith, Ian et al. | 2012
- 224103
-
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulationsValleau, Ste´phanie / Eisfeld, Alexander / Aspuru-Guzik, Ala´n et al. | 2012
- 224104
-
Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parametersHaunschild, Robin / Perdew, John P. / Scuseria, Gustavo E. et al. | 2012
- 224105
-
The rainbow instanton method: A new approach to tunneling splitting in polyatomicsSmedarchina, Zorka / Siebrand, Willem / Ferna´ndez-Ramos, Antonio et al. | 2012
- 224106
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Tensor hypercontraction. II. Least-squares renormalizationParrish, Robert M. / Hohenstein, Edward G. / Marti´nez, Todd J. / Sherrill, C. David et al. | 2012
- 224107
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Solvation of complex surfaces via molecular density functional theoryLevesque, Maximilien / Marry, Virginie / Rotenberg, Benjamin / Jeanmairet, Guillaume / Vuilleumier, Rodolphe / Borgis, Daniel et al. | 2012
- 224108
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An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithmWang, Yanchao / Miao, Maosheng / Lv, Jian / Zhu, Li / Yin, Ketao / Liu, Hanyu / Ma, Yanming et al. | 2012
- 224109
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The Bravyi-Kitaev transformation for quantum computation of electronic structureSeeley, Jacob T. / Richard, Martin J. / Love, Peter J. et al. | 2012
- 224110
-
Nonempirical Rung 3.5 density functionals from the Lieb-Oxford boundJanesko, Benjamin G. et al. | 2012
- 224111
-
Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of siliconHowell, P. C. et al. | 2012
- 224112
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A finite difference method for estimating second order parameter sensitivities of discrete stochastic chemical reaction networksWolf, Elizabeth Skubak / Anderson, David F. et al. | 2012
- 224113
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Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexesGoodpaster, Jason D. / Barnes, Taylor A. / Manby, Frederick R. / Miller, Thomas F. et al. | 2012
- 224114
-
Orbital localization using fourth central moment minimizationHo&slash;yvik, Ida-Marie / Jansik, Branislav / Jo&slash;rgensen, Poul et al. | 2012
- 224115
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Formulation of quantized Hamiltonian dynamics in terms of natural variablesAkimov, Alexey V. / Prezhdo, Oleg V. et al. | 2012
- 224201
-
A proposed 2D framework for estimation of pore size distribution by double pulsed field gradient NMRBenjamini, Dan / Katz, Yaniv / Nevo, Uri et al. | 2012
- 224301
-
Imaging the O(1D) + CD4 → OD + CD3 reaction dynamics: Probing vibrationally and rotationally excited CD3 productsShuai, Quan / Pan, Huilin / Yang, Jiayue / Zhang, Dong / Jiang, Bo / Dai, Dongxu / Yang, Xueming et al. | 2012
- 224302
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The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constantsCheng, Lan / Stopkowicz, Stella / Stanton, John F. / Gauss, Ju¨rgen et al. | 2012
- 224303
-
High-harmonic transient grating spectroscopy of NO2 electronic relaxationRuf, H. / Handschin, C. / Ferre´, A. / Thire´, N. / Bertrand, J. B. / Bonnet, L. / Cireasa, R. / Constant, E. / Corkum, P. B. / Descamps, D. et al. | 2012
- 224304
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Ab initio study of the influence of structural parameters on the potential energy surfaces of spin-crossover Fe(II) model compoundsBoilleau, Corentin / Suaud, Nicolas / Guihe´ry, Nathalie et al. | 2012
- 224305
-
Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, VnBzn+1− (n = 1-5)Masubuchi, Tsugunosuke / Ohi, Katsuya / Iwasa, Takeshi / Nakajima, Atsushi et al. | 2012
- 224305
-
Experimental and theoretical studies on the electronic properties of vanadium-benzene sandwich cluster anions, VnBzn+1- (nMasubuchi, Tsugunosuke et al. | 2012
- 224306
-
Auger decay of molecular double core-hole and its satellite states: Comparison of experiment and calculationTashiro, Motomichi / Nakano, Motoyoshi / Ehara, Masahiro / Penent, Francis / Andric, Lidija / Palaudoux, Je´roˆme / Ito, Kenji / Hikosaka, Yasumasa / Kouchi, Noriyuki / Lablanquie, Pascal et al. | 2012
- 224307
-
Toward an improved understanding of the AsH2 free radical: Laser spectroscopy, ab initio calculations, and normal coordinate analysisGrimminger, Robert A. / Clouthier, Dennis J. et al. | 2012
- 224308
-
L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster modelFronzoni, Giovanna / De Francesco, Renato / Stener, Mauro et al. | 2012
- 224309
-
Reaction pathways by quantum Monte Carlo: Insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobuteneBarborini, Matteo / Guidoni, Leonardo et al. | 2012
- 224310
-
Theoretical investigations of the electronic states of NaXe: A comparative studySalem, F. Ben / Rhouma, M. Ben El Hadj / Spiegelman, F. / Mestdagh, J.-M. / Hochlaf, M. et al. | 2012
- 224311
-
IR spectroscopy of monohydrated tryptamine cation: Rearrangement of the intermolecular hydrogen bond induced by photoionizationSakota, Kenji / Kouno, Yuuki / Harada, Satoshi / Miyazaki, Mitsuhiko / Fujii, Masaaki / Sekiya, Hiroshi et al. | 2012
- 224312
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Limitations of STIRAP-like population transfer in extended systems: The three-level system embedded in a web of background statesJakubetz, Werner et al. | 2012
- 224313
-
Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: An ab initio studyGuo, Xugeng / Cao, Zexing et al. | 2012
- 224314
-
A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Kr−H2O complexLei, Jinping / Zhou, Yanzi / Xie, Daiqian / Zhu, Hua et al. | 2012
- 224501
-
Thermodynamic properties of aqueous sodium sulfate solutions to 773 K and 3 GPa derived from acoustic velocity measurements in the diamond anvil cellMantegazzi, Davide / Sanchez-Valle, Carmen / Reusser, Eric / Driesner, Thomas et al. | 2012
- 224502
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Molecular dynamics study of fast dielectric relaxation of water around a molecular-sized ionKubota, Yoji / Yoshimori, Akira / Matubayasi, Nobuyuki / Suzuki, Makoto / Akiyama, Ryo et al. | 2012
- 224503
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Hysteretically reversible phase transition in a molecular glassKalkan, B. / Sonneville, C. / Martinet, C. / Champagnon, B. / Aitken, B. G. / Clark, S. M. / Sen, S. et al. | 2012
- 224504
-
Hollow core photonic crystal fiber based viscometer with Raman spectroscopyHoran, L. E. / Ruth, A. A. / Garcia Gunning, F. C. et al. | 2012
- 224505
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Vapor-liquid coexistence in 2D square-well fluid with variable range of attraction: Monte Carlo simulation studyRz˙ysko, Wojciech / Trokhymchuk, Andrij et al. | 2012
- 224506
-
HOMO-LUMO transitions in solvated and crystalline piceneFanetti, Samuele / Citroni, Margherita / Bini, Roberto / Malavasi, Lorenzo / Artioli, Gianluca A. / Postorino, Paolo et al. | 2012
- 224507
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Structural behavior of the acetylide carbides Li2C2 and CaC2 at high pressureNyle´n, Johanna / Konar, Sumit / Lazor, Peter / Benson, Daryn / Ha¨ussermann, Ulrich et al. | 2012
- 224508
-
Ab initio study of collective excitations in a disparate mass molten saltBryk, Taras / Klevets, Ivan et al. | 2012
- 224509
-
Structural, elastic, and vibrational properties of layered titanium dichalcogenides: A van der Waals density functional studyDing, Hong / Xu, Bin et al. | 2012
- 224701
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Effects of the internal structure of spheroidal divalent ions on the charge density profiles of the electric double layerGuadalupe Ibarra-Armenta, Jose´ / Marti´n-Molina, Alberto / Bohinc, Klemen / Quesada-Pe´rez, Manuel et al. | 2012
- 224702
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First-principles molecular dynamics simulations of NH4+ and CH3COO− adsorption at the aqueous quartz interfaceWright, Louise B. / Walsh, Tiffany R. et al. | 2012
- 224703
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Growth of pseudomorphic structures through organic epitaxyKaviyil, Sreejith Embekkat / Campione, Marcello / Sassella, Adele / Su, Genbo / He, Youping / Chen, Chenjia / Borghesi, Alessandro et al. | 2012
- 224704
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Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scatteringPurewal, Justin / Keith, J. Brandon / Ahn, Channing C. / Brown, Craig M. / Tyagi, Madhusudan / Fultz, Brent et al. | 2012
- 224705
-
Clustering and mobility of hard rods in a quasicrystalline substrate potentialKa¨hlitz, Philipp / Schoen, Martin / Stark, Holger et al. | 2012
- 224706
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Experimental observation of sub-femtosecond charge transfer in a model water splitting dye-sensitized solar cellWeston, Matthew / Handrup, Karsten / Reade, Thomas J. / Champness, Neil R. / O'Shea, James N. et al. | 2012
- 224901
-
Dynamical instabilities of a Brownian particle in weak adhesionKumar, Deepak / Ghosh, Shankar / Bhattacharya, S. et al. | 2012
- 224902
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A theoretical study on the inverted phase formation in diblock copolymer solutionsJia, Haitao / Huang, Haiying / He, Tianbai / Gong, Yumei et al. | 2012
- 224903
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Rubber elasticity for incomplete polymer networksNishi, Kengo / Chijiishi, Masashi / Katsumoto, Yukiteru / Nakao, Toshio / Fujii, Kenta / Chung, Ung-il / Noguchi, Hiroshi / Sakai, Takamasa / Shibayama, Mitsuhiro et al. | 2012
- 224904
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Extended dynamical density functional theory for colloidal mixtures with temperature gradientsWittkowski, Raphael / Lo¨wen, Hartmut / Brand, Helmut R. et al. | 2012
- 224905
-
Probe dynamics constraints on theoretical models for polymer dynamicsPhillies, George D. J. et al. | 2012
- 224906
-
Novel biaxial nematic phases of side-chain liquid crystalline polymersMatsuyama, Akihiko et al. | 2012
- 224907
-
On the theory of the proton free induction decay and Hahn echo in polymer systems: The role of intermolecular magnetic dipole-dipole interactions and the modified Anderson–Weiss approximationFatkullin, N. / Gubaidullin, A. / Mattea, C. / Stapf, S. et al. | 2012
- 225101
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Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensitiesKneller, Gerald R. / Chevrot, Guillaume et al. | 2012
- 225102
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Kinetic analysis of the effects of target structure on siRNA efficiencyChen, Jiawen / Zhang, Wenbing et al. | 2012
- 226101
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Note: Energy convexity and density matrices in molecular systemsBochicchio, Roberto C. / Rial, Diego et al. | 2012
- 229901
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Erratum: “How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence” [J. Chem. Phys. 137, 22A513 (2012)]Landry, Brian R. / Subotnik, Joseph E. et al. | 2012
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Photochemistry in a dense manifold of electronic states: Photodissociation of CH2ClBrValero, Rosendo / Truhlar, Donald G. et al. | 2012