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Results: 1-25/42
Authors:
Azamar-Barrios, JA
Dennis, TJS
Sadhukan, S
Shinohara, H
Scuseria, GE
Penicaud, A
Citation: Ja. Azamar-barrios et al., Characterization of six isomers of [84]fullerene C-84 by electrochemistry,electron spin resonance spectroscopy, and molecular energy levels calculations, J PHYS CH A, 105(19), 2001, pp. 4627-4632
Authors:
Iyengar, SS
Ernzerhof, M
Maximoff, SN
Scuseria, GE
Citation: Ss. Iyengar et al., Challenge of creating accurate and effective kinetic-energy functionals - art. no. 052508, PHYS REV A, 6305(5), 2001, pp. 2508
Authors:
Kudin, KN
Bettinger, HF
Scuseria, GE
Citation: Kn. Kudin et al., Fluorinated single-wall carbon nanotubes - art. no. 045413, PHYS REV B, 6304(4), 2001, pp. 5413
Authors:
Iyengar, SS
Schlegel, HB
Millam, JM
Voth, GA
Scuseria, GE
Frisch, MJ
Citation: Ss. Iyengar et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions, J CHEM PHYS, 115(22), 2001, pp. 10291-10302
Authors:
Ayala, PY
Kudin, KN
Scuseria, GE
Citation: Py. Ayala et al., Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems, J CHEM PHYS, 115(21), 2001, pp. 9698-9707
Authors:
Kudin, KN
Scuseria, GE
Schlegel, HB
Citation: Kn. Kudin et al., A redundant internal coordinate algorithm for optimization of periodic systems, J CHEM PHYS, 114(7), 2001, pp. 2919-2923
Authors:
Improta, R
Barone, V
Kudin, KN
Scuseria, GE
Citation: R. Improta et al., The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions, J CHEM PHYS, 114(6), 2001, pp. 2541-2549
Authors:
Maximoff, SN
Scuseria, GE
Citation: Sn. Maximoff et Ge. Scuseria, Exchange energy functionals based on the full fourth-order density matrix expansion, J CHEM PHYS, 114(24), 2001, pp. 10591-10597
Authors:
Schlegel, HB
Millam, JM
Iyengar, SS
Voth, GA
Daniels, AD
Scuseria, GE
Frisch, MJ
Citation: Hb. Schlegel et al., Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals, J CHEM PHYS, 114(22), 2001, pp. 9758-9763
Authors:
Nossal, J
Saini, RK
Sadana, AK
Bettinger, HF
Alemany, LB
Scuseria, GE
Billups, WE
Saunders, M
Khong, A
Weisemann, R
Citation: J. Nossal et al., Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C60H36, J AM CHEM S, 123(35), 2001, pp. 8482-8495
Authors:
Improta, R
Barone, V
Kudin, KN
Scuseria, GE
Citation: R. Improta et al., Structure and conformational behavior of biopolymers by density functionalcalculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo, J AM CHEM S, 123(14), 2001, pp. 3311-3322
Authors:
Daniels, AD
Scuseria, GE
Citation: Ad. Daniels et Ge. Scuseria, Converging difficult SCF cases with conjugate gradient density matrix search, PHYS CHEM P, 2(10), 2000, pp. 2173-2176
Authors:
Jaramillo, J
Scuseria, GE
Citation: J. Jaramillo et Ge. Scuseria, Assessment of the Van Voorhis-Scuseria exchange-correlation functional forpredicting excitation energies using time-dependent density functional theory, THEOR CH AC, 105(1), 2000, pp. 62-67
Authors:
Rabuck, AD
Scuseria, GE
Citation: Ad. Rabuck et Ge. Scuseria, Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures, THEOR CH AC, 104(6), 2000, pp. 439-444
Authors:
Ernzerhof, M
Scuseria, GE
Citation: M. Ernzerhof et Ge. Scuseria, Perspective on "Inhomogeneous electron gas" - Hohenberg P, Kohn W (1964)Phys Rev 136 : B864, THEOR CH AC, 103(3-4), 2000, pp. 259-262
Authors:
Kudin, KN
Scuseria, GE
Citation: Kn. Kudin et Ge. Scuseria, Analytic stress tensor with the periodic fast multipole method, PHYS REV B, 61(8), 2000, pp. 5141-5146
Authors:
Ayala, PY
Scuseria, GE
Citation: Py. Ayala et Ge. Scuseria, Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as anexample, J COMPUT CH, 21(16), 2000, pp. 1524-1531
Authors:
Kudin, KN
Scuseria, GE
Citation: Kn. Kudin et Ge. Scuseria, Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method, PHYS REV B, 61(24), 2000, pp. 16440-16453
Authors:
Constans, P
Ayala, PY
Scuseria, GE
Citation: P. Constans et al., Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism, J CHEM PHYS, 113(23), 2000, pp. 10451-10458
Authors:
Kudin, KN
Scuseria, GE
Citation: Kn. Kudin et Ge. Scuseria, An efficient finite field approach for calculating static electric polarizabilities of periodic systems, J CHEM PHYS, 113(18), 2000, pp. 7779-7785
Authors:
Nemeth, K
Scuseria, GE
Citation: K. Nemeth et Ge. Scuseria, Linear scaling density matrix search based on sign matrices, J CHEM PHYS, 113(15), 2000, pp. 6035-6041
Authors:
Adamo, C
Ernzerhof, M
Scuseria, GE
Citation: C. Adamo et al., The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional, J CHEM PHYS, 112(6), 2000, pp. 2643-2649
Authors:
Ernzerhof, M
Scuseria, GE
Citation: M. Ernzerhof et Ge. Scuseria, The slowly-varying noninteracting electron gas in terms of its kinetic energy density, J CHEM PHYS, 112(12), 2000, pp. 5270-5274
Authors:
Iyengar, SS
Scuseria, GE
Savin, A
Citation: Ss. Iyengar et al., Bounding the extrapolated correlation energy using pade approximants, INT J QUANT, 79(4), 2000, pp. 222-234
Authors:
Daniels, AD
Scuseria, GE
Farkas, O
Schlegel, HB
Citation: Ad. Daniels et al., Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method, INT J QUANT, 77(1), 2000, pp. 82-89